CSDB monomer namespace
The table lists residues present in the database and their occurencies.
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to view occurencies and atomic patterns for different forms of each residue.
Column explanations are below the table.
To view a list of supported residue and superclass names (including those not present in the database) click here: Residue subdatabase dump
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| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types | Description |
|---|---|---|---|---|---|---|
 1,2,6daraHex | hex | ald | 0 | 0 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
| no configuration variants are populated | ddoodd (pyranose), ddodod (furanose) | |||||
| 1,3dgroTet-ol | tet | ol | 0 | 0 | m2dh3122 | 1,3-dideoxy-glycero-tetritol |
| no configuration variants are populated | dodo (acyclic) | |||||
| 1,4dxylHex | hex | ald | 30 | 30 | d21d2h211212 | 1,4-dideoxy-xylo-hexose |
| b-D-1,4dxylHexp ?-D-1,4dxylHexp | 26 4 | 26 4 |  [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1  dooddo[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 dooddo | |||
| 1,5anhGlc-ol | hex | ol | 2 | 2 | h2122h_1-5211112 | 1,5-anhydroglucitol (= 1dGlcp in pyranose form) |
| D-1,5anhGlc-ol | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 xoooxo | |||
| 1,5daraHex-ol | hex | ol | 1 | 1 | m122dh311122 | 1,5-dideoxy-arabinohexitol |
| L-1,5daraHex-ol | 1 | 1 | [CH2](O)[CH2][C@H](O)[C@H](O)[C@@H](O)[CH3] dooodo | |||
| 1,6anhGlc | hex | ald | 0 | 0 | ?2122h_1-6211112 | 1,6-anhydroglucose |
| no configuration variants are populated | xooodx (pyranose), xoodox (furanose) | |||||
| 1,6anhGlcN | hex | ald | 0 | 0 | ?2122h_1-6_2*N211112 | 2-amino-1,6-anhydro-2-deoxyglucose |
| no configuration variants are populated | xnoodx (pyranose), xnodox (furanose) | |||||
| 1,6anhMur | non* | ald | 7 | 7 | ?2122h_1-6_2*N_3*OC^RCO/4=O/3C111112103 | 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) |
| ?-1,6anhMurp ?-1,6anhMur? b-1,6anhMurp | 3 3 1 | 3 3 1 | [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 dnxodddad2 variants possible; use an icon → dnx??ddad[CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21 dnxodddad | |||
| 1,6dFru | hex | ket | 8 | 7 | m?122m301113 | 1,6-dideoxy-fructose (1,6-dideoxy-arabino-hex-2-ulose) |
| b-D-1,6dFruf | 8 | 7 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH3] dooodd | |||
| 1,6dGul | hex | ald | 3 | 3 | d2212m211113 | 1,6-dideoxygulose |
| ?-D-1,6dGulp b-D-1,6dGulp | 2 1 | 2 1 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd | |||
| 10b1C19 | mva | lip | 14 | 13 | *OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233 | tuberculostearic acid (10-methyl-octadecanoic acid) |
| ?-10b1C19 R-10b1C19 S-10b1C19 | 12 1 1 | 11 1 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd | |||
| 11HOLau | nsu | lip | 8 | 8 | *1OCCCCCCCCCCC^XC/5O*3/3=O022222222213 | 11-hydroxy-dodecanoic acid |
| ?-11HOLau | 8 | 8 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddod | |||
| 13HOBeh | nsu | lip | 12 | 12 | *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O0222222222221222222223 | 13-hydroxy-docosanoic acid |
| ?-13HOBeh S-13HOBeh | 8 4 | 8 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd | |||
| 15,16HOPam | nsu | lip | 19 | 19 | *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O0222222222222212 | 15,16-dihydroxy-hexadecanoic acid |
| ?-15,16HOPam | 19 | 19 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddoo | |||
| 15HOC16={?,?} | nsu | lip | 1 | 1 | @C16{=,=}0?????????????13 | 15-hydroxy-hexadecadienoic acid |
| ?-15HOC16={?,?} | 1 | 1 | a?????????????od | |||
| 15HOC16={?} | nsu | lip | 1 | 1 | @C16{=}0?????????????13 | 15-hydroxy-hexadecenoic acid |
| ?-15HOC16={?} | 1 | 1 | a?????????????od | |||
| 15HOPam | nsu | lip | 13 | 13 | *1OCCCCCCCCCCCCCCCC/17O*15/3=O0222222222222213 | 15-hydroxy-hexadecanoic acid |
| ?-15HOPam | 13 | 13 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddod | |||
| 16HOPam | nsu* | lip | 6 | 6 | *1OCCCCCCCCCCCCCCCCO*16/3=O0222222222222222 | 16-hydroxy-hexadecanoic acid |
| 16HOPam | 6 | 6 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddo | |||
| 16HOPhyt | nsu* | alk | 6 | 3 | *1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*1622122212221222123333 | 3,7,11,15-tetramethyl-hexadecan-1,16-diol |
| 16HOPhyt | 6 | 3 | [CH2](O)[CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O) oddddddddddddddodddd | |||
| 17HOBeh | nsu | lip | 10 | 10 | *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O0222222222222222122223 | 17-hydroxy-docosanoic acid |
| ?-17HOBeh | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddoddddd | |||
| 17HOC18={?,?} | nsu | lip | 4 | 4 | @C18{=,=}0???????????????13 | 17-hydroxy-octadecadienoic acid |
| ?-17HOC18={?,?} | 4 | 4 | a???????????????od | |||
| 17HOC18={?} | nsu | lip | 0 | 0 | @C18{=}0???????????????13 | 17-hydroxy-octadecenoic acid |
| no configuration variants are populated | a???????????????od (acyclic) | |||||
| 17HOC18={c9,c12,c15} | mva | lip | 3 | 3 | *OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O022222221121121113 | 17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid |
| ?-17HOC18={c9,c12,c15} | 3 | 3 | [CH3][CH](O)[CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdDDod | |||
| 17HOLin | mva | lip | 14 | 14 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/022222221121122213 | 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid) |
| ?-17HOLin R-17HOLin | 12 2 | 12 2 | [CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod | |||
| 17HOOle | nsu | lip | 125 | 125 | *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O022222221122222213 | 17-hydroxy-cis-9-octadecenoic acid |
| ?-17HOOle R-17HOOle S-17HOOle | 95 24 6 | 95 24 6 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod[CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod | |||
| 17HOSte | nsu | lip | 28 | 26 | *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O022222222222222213 | 17-hydroxy-stearic acid |
| ?-17HOSte S-17HOSte R-17HOSte | 21 4 3 | 20 3 3 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod[CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod | |||
| 18HOOle | nsu* | lip | 29 | 20 | *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O022222221122222222 | 18-hydroxy-cis-9-octadecenoic acid |
| 18HOOle | 29 | 20 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddo | |||
| 18HOSte | nsu* | lip | 3 | 3 | *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O022222222222222222 | 18-hydroxy-stearic acid |
| 18HOSte | 3 | 3 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddo | |||
| 1dAll | hex | ald | 24 | 24 | d2222h211112 | 1-deoxy-allose |
| b-D-1dAllp | 24 | 24 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 dooodo | |||
| 1dAll5NA | hex | ald | 2 | 2 | d2222A_5*N211110 | 5-amino-1,5-dideoxy-alluronic acid |
| b-D-1dAllf5NA | 2 | 2 | O[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O doodna | |||
| 1dAlt-ol | hex | ol | 5 | 5 | m1222h311112 | 1-deoxyaltritol |
| L-1dAlt-ol | 5 | 5 | [CH2](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH3] dooooo | |||
| 1dAra | pen | ald | 13 | 13 | d122h21112 | 1-deoxy-arabinose |
| a-L-1dArap b-L-1dArap | 9 4 | 9 4 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 doood[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 doood | |||
| 1dEry-ol | tet | ol | 25 | 25 | m22h3112 | 1-deoxyerythritol |
| ?-1dEry-ol L-1dEry-ol D-1dEry-ol | 15 5 5 | 15 5 5 | 2 variants possible; use an icon → dooo[CH2](O)[C@H](O)[C@H](O)[CH3] dooo[CH2](O)[C@@H](O)[C@@H](O)[CH3] dooo | |||
| 1dEry3N-ol | tet | ol | 1 | 1 | m22h_3*N3112 | 3-amino-1,3-dideoxyerythritol |
| D-1dEry3N-ol | 1 | 1 | [CH2](O)[C@@H](N)[C@@H](O)[CH3] dono | |||
| 1dGal | hex | ald | 9 | 9 | d2112h211112 | 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) |
| b-D-1dGalp a-D-1dGalp | 5 4 | 5 4 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo | |||
| 1dGlc | hex | ald | 209 | 195 | d2122h211112 | 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) |
| b-D-1dGlcp b-D-1dGlc? ?-D-1dGlcp a-D-1dGlcp ?-?-1dGlc? | 198 4 3 2 2 | 184 4 3 2 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo2 variants possible; use an icon → doo??o[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 dooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo4 variants possible; use an icon → doo??o | |||
| 1dOli | hex | ald | 28 | 28 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
| b-D-1dOlip | 28 | 28 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ddoodd | |||
| 1dRha | hex | ald | 2 | 2 | d1122m211113 | 1,6-dideoxymannose (1-deoxyrhamnose) |
| a-L-1dRhap | 2 | 2 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd | |||
| 1dRib | pen | ald | 1 | 1 | d222h21112 | 1-deoxy-ribose |
| b-D-1dRibf | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo | |||
| 1dThre-ol | tet | ol | 2 | 2 | m12h3112 | 1-deoxythreitol |
| ?-1dThre-ol | 2 | 2 | 2 variants possible; use an icon → dooo | |||
| 1dThre3N-ol | tet | ol | 0 | 0 | m12h_3*N3112 | 3-amino-1,3-dideoxythreitol |
| no configuration variants are populated | dono (acyclic) | |||||
| 1dXyl | pen | ald | 6 | 6 | d212h21112 | 1-deoxy-xylose |
| b-D-1dXylp | 6 | 6 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood | |||
| 2,15,16HOPam | nsu | lip | 37 | 37 | *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O0122222222222212 | 2,15,16-trihydroxy-hexadecanoic acid |
| ?-2,15,16HOPam | 37 | 37 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddoo | |||
| 2,3HOBz | nsu* | 21 | 16 | *7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O0001110 | 2,3-dihydroxybenzoic acid | |
| 2,3HOBz | 21 | 16 | [CH]1=[CH][CH]=[C](O)[C](O)=[C]1[C](=O)O DOODDDa | |||
| 2,3HOiMyr | nsu | lip | 2 | 1 | *1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O01122222222133 | 2,3-dihydroxy-iso-tetradecanoic acid |
| ?-2,3HOiMyr | 2 | 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[C](=O)O aooddddddddddd | |||
| 2,4HO3,3,4MePro-5-oxo | nsu | 4 | 4 | AxCXA-2x_2-5*N*_3*C_3*C_4*C00000333 | 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline | |
| ?-2,4HO3,3,4MePro-5-oxo | 4 | 4 | [C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O) aodoNddd | |||
| 2,4HOBut | nsu | lip | 179 | 78 | *1OCC^XCCO*4/4O*2/3=O0122 | 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) |
| S-2,4HOBut R-2,4HOBut | 162 17 | 71 7 | [CH2](O)[CH2][C@H](O)[C](=O)O aodo [CH2](O)[CH2][C@@H](O)[C](=O)O aodo | |||
| 2,5anhMan | hex | ald | 33 | 33 | A1122h_2-5111112 | 2,5-anhydromannose |
| D-2,5anhMana ?-D-2,5anhMan? ?-?-2,5anhMan? ?-2,5anhMana | 17 11 4 1 | 17 11 4 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O Axooxo2 variants possible; use an icon → ?xo?xo4 variants possible; use an icon → ?xo?xo2 variants possible; use an icon → Axooxo | |||
| 2,5anhMan-ol | hex | ol | 28 | 28 | h1122h_2-5211112 | 2,5-anhydromannitol |
| D-2,5anhMan-ol ?-2,5anhMan-ol L-2,5anhMan-ol | 24 3 1 | 24 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) oxooxo2 variants possible; use an icon → oxooxo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) oxooxo | |||
| 2,5anhTal | hex | ald | 13 | 13 | A1112h_2-5111112 | 2,5-anhydrotalose |
| D-2,5anhTala ?-2,5anhTala | 11 2 | 11 2 | [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O Axooxo2 variants possible; use an icon → Axooxo | |||
| 2,5anhTal-ol | hex | ol | 4 | 4 | h1112h_2-5211112 | 2,5-anhydrotalitol |
| D-2,5anhTal-ol | 4 | 4 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H]1[CH2](O) oxooxo | |||
| 2,6daraHex | hex | ald | 0 | 0 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
| no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
| 2,6daraHex3N | hex | ald | 0 | 0 | ?12d2m_3*N121113 | 3-amino-2,3,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| 2,6daraHex4N | hex | ald | 0 | 0 | ?d122m_4*N121113 | 4-amino-2,4,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Adonod (acyclic), odondd (pyranose) | |||||
| 2,6dlyxHex | hex | ald | 51 | 46 | ?d112m121113 | 2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose |
| b-D-2,6dlyxHexp a-L-2,6dlyxHexp | 29 22 | 29 17 | [CH3][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd | |||
| 2,6dlyxHex3N | hex | ald | 0 | 0 | ?11d2m_3*N121113 | 3-amino-2,3,6-trideoxy-lyxo-hexose |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| 2,6dxylHex | hex | ald | 0 | 0 | ?d212m121113 | 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido) |
| no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
| 2,7anhKdo | oct* | ket | 9 | 9 | A?d1122h_2-700211112 | 2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-2,7anhKdo? a-2,7anhKdof a-2,7anhKdo? | 5 3 1 | 5 3 1 | 2 variants possible; use an icon → axdo??xo[CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O) axdodoxo2 variants possible; use an icon → axdo??xo | |||
| 2,7anhKdo-ol | oct | ol | 0 | 0 | Axd1122h_2-701211112 | 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid |
| no configuration variants are populated | axdoooxo (acyclic) | |||||
| 2,7anhmanOct-onic | oct | opn | 0 | 0 | Axx1122h_2-701111112 | 2,7-anhydro-manno-octonic acid |
| no configuration variants are populated | axooooxo (acyclic) | |||||
| 2,7anhSed | hep | ket | 0 | 0 | h?1222h_2-72011112 | 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D) |
| no configuration variants are populated | oxooodx (pyranose), oxoodox (furanose) | |||||
| 27HOMon | nsu | lip | 88 | 80 | *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213 | 27-hydroxy-octacosanoic acid |
| ?-27HOMon | 88 | 80 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddod | |||
| 27oxoMon | nsu* | lip | 7 | 7 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O0222222222222222222222222203 | 27-oxo-octacosanoic acid |
| 27oxoMon | 7 | 7 | [CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddxd | |||
| 2b14b1C22={2} | mva | lip | 1 | 1 | *OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333 | 2,4-dimethyl-eicos-2-enoic acid |
| ?-2b14b1C22={2} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O aDDddddddddddddddddddd | |||
| 2b14b1C22={t2} | mva | lip | 1 | 1 | *OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333 | 2,4-dimethyl-eicos-2E-enoic acid |
| S-2b14b1C22={t2} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])/[CH]=[C]([CH3])/[C](=O)O aDDddddddddddddddddddd | |||
| 2b14b1Pam | mva* | lip | 12 | 5 | *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O0121222222222333 | 2,4-dimethyl-tetradecanoic acid |
| 2b14b1Pam | 12 | 5 | [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O addddddddddddddd | |||
| 2daraHex | hex | ald | 4 | 4 | ?d122h121112 | 2-deoxy-arabino-hexose (2d-Glc, 2d-Man) |
| b-D-2daraHexp a-D-2daraHexp | 2 2 | 2 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 odoodo | |||
| 2daraHexA | hex | ald | 8 | 8 | ?d122A121110 | 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) |
| b-D-2daraHexpA ?-D-2daraHex?A | 7 1 | 7 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odooda3 variants possible; use an icon → ?do??a | |||
| 2dmyoIno3N | nsu | ino | 13 | 13 | 1d1212_3*N121111 | 2,3-dideoxy-3-amino-myo-inositol |
| D-2dmyoIno3N ?-2dmyoIno3N | 8 5 | 8 5 | [C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[CH2][C@@H](O)1 odnooo 2 variants possible; use an icon → odnooo | |||
| 2dRib | pen | ald | 2 | 2 | ?d22h12112 | 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) |
| b-D-2dRibf | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1 ododo | |||
| 2dthrPen4N | pen | ald | 5 | 5 | ?d12h_4*N12112 | 4-amino-2,4-dideoxy-threo-pentose |
| a-L-2dthrPenp4N | 5 | 5 | N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O odond | |||
| 2HOAch | nsu | lip | 8 | 8 | *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222223 | 2-hydroxy-icosanoic acid |
| ?-2HOAch | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddd | |||
| 2HOaiHxo | nsu | lip | 3 | 3 | *1OCC^XC^XCC/5C/4O*2/3=O011233 | 2-hydroxy-3-methyl-pentanoic acid |
| ?-2HOaiHxo | 3 | 3 | [CH3][CH2][CH]([CH3])[CH](O)[C](=O)O adoddd | |||
| 2HOBeh | nsu | lip | 33 | 33 | *1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O0122222222222222222223 | 2-hydroxy-docosanoic acid |
| ?-2HOBeh R-2HOBeh | 28 5 | 28 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddddddd | |||
| 2HOBut | nsu | lip | 4 | 4 | *1OCC^XCC/4O*2/3=O0123 | 2-hydroxybutanoic acid |
| S-2HOBut | 4 | 4 | [CH3][CH2][C@H](O)[C](=O)O aodd | |||
| 2HOC13 | nsu | lip | 4 | 4 | *1OCC^XCCCCCCCCCCC/4O*3/3=O0122222222223 | 2-hydroxy-tridecanoic acid |
| R-2HOC13 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddd | |||
| 2HOC15 | nsu | lip | 8 | 8 | *1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223 | 2-hydroxy-pentadecanoic acid |
| R-2HOC15 ?-2HOC15 | 7 1 | 7 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddd | |||
| 2HOC16={t3} | nsu | lip | 21 | 21 | *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O0111222222222223 | 2-hydroxy-trans-3-hexadecenoic acid |
| R-2HOC16={t3} ?-2HOC16={t3} | 14 7 | 14 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddd | |||
| 2HOC18={t3} | nsu | lip | 55 | 55 | *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O011122222222222223 | 2-hydroxy-trans-3-octadecenoic acid |
| R-2HOC18={t3} ?-2HOC18={t3} | 37 18 | 37 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddddd | |||
| 2HOC25 | nsu | lip | 4 | 4 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O0122222222222222222222223 | 2-hydroxy-pentacosanoic acid |
| ?-2HOC25 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddddddddddd | |||
| 2HOCrt | nsu | lip | 20 | 19 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222222222223 | 2-hydroxy-hexacosanoic acid |
| ?-2HOCrt | 20 | 19 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddddddd | |||
| 2HOGlt | nsu | 5 | 5 | *1OCC^XCCCO*5/7=O/4O*2/3=O01220 | 2-hydroxyglutaric acid | |
| S-2HOGlt R-2HOGlt | 4 1 | 4 1 | [C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O) aodda [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O) aodda | |||
| 2HOLau | nsu | lip | 87 | 73 | *1OCC^XCCCCCCCCCC/4O*2/3=O012222222223 | 2-hydroxy-dodecanoic acid |
| ?-2HOLau S-2HOLau R-2HOLau | 68 17 2 | 61 11 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddd | |||
| 2HOLig | nsu | lip | 123 | 123 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222222222223 | 2-hydroxy-tetracosanoic acid |
| ?-2HOLig R-2HOLig | 117 6 | 117 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddddddddd | |||
| 2HOMar | nsu | lip | 7 | 7 | *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O01222222222222223 | 2-hydroxy-margaric acid |
| R-2HOMar ?-2HOMar | 6 1 | 6 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddd | |||
| 2HOMyr | nsu | lip | 62 | 62 | *1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223 | 2-hydroxy-tetradecanoic acid |
| ?-2HOMyr S-2HOMyr R-2HOMyr | 45 13 4 | 45 13 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddd | |||
| 2HOPam | nsu | lip | 96 | 96 | *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223 | 2-hydroxy-hexadecanoic acid |
| ?-2HOPam R-2HOPam S-2HOPam | 51 43 2 | 51 43 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddd | |||
| 2HOSte | nsu | lip | 97 | 97 | *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222223 | 2-hydroxy-stearic acid |
| ?-2HOSte R-2HOSte S-2HOSte | 49 47 1 | 49 47 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddddd | |||
| 2HOSuc | nsu | 26 | 25 | *1OCC^XCCO*4/6=O/4O*2/3=O0120 | malic acid (2-hydroxysuccinic acid) | |
| ?-2HOSuc S-2HOSuc R-2HOSuc | 14 6 6 | 14 6 5 | [C](=O)(O)[CH2][CH](O)[C](=O)(O) aoda [C](=O)(O)[CH2][C@H](O)[C](=O)(O) aoda[C](=O)(O)[CH2][C@@H](O)[C](=O)(O) aoda | |||
| 2NBz | nsu* | 8 | 8 | *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O0011110 | 2-aminobenzoic acid (anthranilic acid) | |
| 2NBz | 8 | 8 | [CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O DNDDDDa | |||
| 3,4,8HOPhet | nsu* | 199 | 199 | *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*301001122 | 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol) | |
| 3,4,8HOPhet | 199 | 199 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O DDOODDdo | |||
| 3,4HO1,3MePro-5-oxo | nsu | 3 | 3 | AxXxA_2-5*N*/2C_3*C0101033 | 3,4-dihydroxy-N,3-dimethyl-5-oxoproline | |
| D-3,4HO1,3MePro-5-oxo | 3 | 3 | [C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O) anooNdd | |||
| 3,4HOBut | nsu | lip | 12 | 12 | *1OCCC^XCO*4/5O*3/3=O0212 | 3,4-dihydroxybutanoic acid |
| ?-3,4HOBut S-3,4HOBut R-3,4HOBut | 10 1 1 | 10 1 1 | [CH2](O)[CH](O)[CH2][C](=O)O adoo [CH2](O)[C@H](O)[CH2][C](=O)O adoo[CH2](O)[C@@H](O)[CH2][C](=O)O adoo | |||
| 3,4HOiC15 | nsu | lip | 2 | 2 | *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O021122222222133 | 3,4-dihydroxy-iso-pentadecanoic acid |
| ?-3,4HOiC15 | 2 | 2 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O adooddddddddddd | |||
| 3,5HOHex | nsu* | lip | 9 | 9 | *1OCCC^XCC^XC/7O*5/5O*3/3=O021213 | 3,5-dihydroxyhexanoic acid |
| 3,5HOHex | 9 | 9 | [CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O adodod | |||
| 3,6anhGal | hex | ald | 23 | 13 | ?2112h_3-6111112 | 3,6-anhydro-galactose |
| a-L-3,6anhGalp b-D-3,6anhGalp ?-L-3,6anhGalp | 20 2 1 | 10 2 1 | O[C@H]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O ooxodxO[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O ooxodxO[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O ooxodx | |||
| 3,6dthrHex-4-ulo | hex | ald | 2 | 2 | ?1dU2m112013 | 3,6-dideoxy-threo-hexos-4-ulose |
| a-D-3,6dthrHexp-4-ulo | 2 | 2 | [CH3][C@@H](O1)[C](=O)[CH2][C@H](O)[C@@H](O)1 oodxdd | |||
| 3,7dlyxOct-ulosonic | oct | ket | 1 | 1 | A?d112dh00211122 | 3,7-dideoxy-lyxo-oct-2-ulosonic acid |
| a-D-3,7dlyxOct?-ulosonic | 1 | 1 | 2 variants possible; use an icon → a?do??do | |||
| 3daraHep-ulosonic | hep | ket | 1 | 1 | A?d122h0021112 | 3-deoxy-arabino-hept-2-ulosonic acid |
| a-D-3daraHepp-ulosonic | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodo | |||
| 3deryPen | pen | ald | 9 | 9 | ?2d2h11212 | 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) |
| b-D-3deryPenf | 9 | 9 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddo | |||
| 3dgroPen-ulosonic | pen | ket | 1 | 1 | A?d2h00212 | 3-deoxy-glycero-pent-2-ulosonic acid |
| ?-L-3dgroPen?-ulosonic | 1 | 1 | [CH2](O1)[C@H](O)[CH2][C](O)1[C](=O)O a?do? | |||
| 3dgroTet | tet | ald | 0 | 0 | o2dh1122 | 3-deoxy-glycero-tetrose |
| no configuration variants are populated | Aodo (acyclic), oodd (furanose) | |||||
| 3dgroTet-ol | tet | ol | 0 | 0 | h2dh2122 | 3-deoxy-glycero-tetritol |
| no configuration variants are populated | oodo (acyclic) | |||||
| 3dlyxHep-ulosaric | hep | ket | 40 | 32 | A?d112A0021110 | 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D) |
| a-D-3dlyxHepp-ulosaric ?-?-3dlyxHepp-ulosaric a-?-3dlyxHepp-ulosaric ?-D-3dlyxHepp-ulosaric b-D-3dlyxHepp-ulosaric ?-?-3dlyxHep?-ulosaric | 15 8 7 6 3 1 | 9 6 7 6 3 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodooda2 variants possible; use an icon → aodooda2 variants possible; use an icon → aodooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodooda6 variants possible; use an icon → a?do??a | |||
| 3dlyxHex | hex | ald | 1 | 1 | ?1d12h112112 | 3-deoxy-lyxo-hexose |
| a-D-3dlyxHexp | 1 | 1 | [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@H](O)[C@@H](O)1 oododo | |||
| 3dthrHex-ulosonic | hex | ket | 1 | 1 | A?d12h002112 | 3-deoxy-threo-hex-2-ulosonic acid |
| b-D-3dthrHex?-ulosonic | 1 | 1 | 2 variants possible; use an icon → a?do?? | |||
| 3dthrPen | pen | ald | 7 | 7 | ?1d2h11212 | 3-deoxy-threo-pentose |
| b-D-3dthrPenp | 7 | 7 | [CH2](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oodod | |||
| 3dxylHex | hex | ald | 4 | 4 | ?2d12h112112 | 3-deoxy-xylo-hexose |
| a-D-3dxylHexp | 4 | 4 | [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 oododo | |||
| 3HO2,3MePro-5-oxo | nsu | 16 | 16 | AaXdA-2x_2-5*N*_2*C_3*C0002033 | 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown) | |
| ?-3HO2,3MePro-5-oxo | 16 | 16 | [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O) anodNdd | |||
| 3HO3MeGlt | nsu | 46 | 46 | *1OCCC^XCCO*5/7=O/5C/5O*3/3=O020203 | 3-hydroxy-3-methylglutaric acid | |
| ?-3HO3MeGlt R-3HO3MeGlt S-3HO3MeGlt | 39 6 1 | 39 6 1 | [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad[C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad | |||
| 3HOAch | nsu | lip | 49 | 26 | *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223 | 3-hydroxy-icosanoic acid |
| ?-3HOAch R-3HOAch | 43 6 | 23 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddddd | |||
| 3HOaiVl | nsu | lip | 1 | 1 | *OCC^XCC/3=O/4C/5O*301133 | 3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid) |
| R-3HOaiVl | 1 | 1 | [CH3][C@H](O)[C@@H]([CH3])[C](=O)O adodd | |||
| 3HOBeh | nsu | lip | 6 | 3 | *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223 | 3-hydroxy-docosanoic acid |
| ?-3HOBeh | 6 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddd | |||
| 3HOBut | nsu | lip | 514 | 451 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
| ?-3HOBut R-3HOBut S-3HOBut | 203 172 139 | 154 168 129 | [CH3][CH](O)[CH2][C](=O)O adod [CH3][C@@H](O)[CH2][C](=O)O adod[CH3][C@H](O)[CH2][C](=O)O adod | |||
| 3HOBz | nsu* | 4 | 4 | *7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O0101110 | 3-hydroxybenzoic acid (m-hydroxybenzoic acid) | |
| 3HOBz | 4 | 4 | [CH]1=[CH][CH]=[C](O)[CH]=[C]1[C](=O)O DDODDDa | |||
| 3HOC13 | nsu | lip | 30 | 10 | *1OCCC^XCCCCCCCCCC/5O*3/3=O0212222222223 | 3-hydroxy-tridecanoic acid |
| R-3HOC13 ?-3HOC13 | 22 8 | 6 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd | |||
| 3HOC14={c4} | nsu | lip | 10 | 10 | *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradec-4Z-enoic acid |
| R-3HOC14={c4} ?-3HOC14={c4} | 9 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[CH2][C](=O)O adoDDddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O adoDDddddddddd | |||
| 3HOC15 | nsu | lip | 11 | 11 | *1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223 | 3-hydroxy-pentadecanoic acid |
| R-3HOC15 ?-3HOC15 | 8 3 | 8 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
| 3HOC32={19} | nsu | lip | 1 | 1 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222211222222222223 | 3-hydroxy-dotriacont-19-enoic acid |
| ?-3HOC32={19} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddddDDdddddddddddd | |||
| 3HOCrt | nsu | lip | 9 | 9 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222222222223 | 3-hydroxy-hexacosanoic acid |
| ?-3HOCrt | 9 | 9 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddddddd | |||
| 3HODco | nsu | lip | 347 | 186 | *1OCCC^XCCCCCCC/5O*3/3=O0212222223 | 3-hydroxy-decanoic acid |
| ?-3HODco R-3HODco | 234 113 | 135 51 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddd | |||
| 3HOHxo | nsu | lip | 24 | 24 | *1OCCC^XCCC/5O*3/3=O021223 | 3-hydroxy-hexanoic acid |
| ?-3HOHxo | 24 | 24 | [CH3][CH2][CH2][CH](O)[CH2][C](=O)O adoddd | |||
| 3HOiC13 | nsu | lip | 26 | 14 | *1OCCC^XCCCCCCCCC/13C/5O*3/3=O0212222222133 | 3-hydroxy-iso-tridecanoic acid |
| ?-3HOiC13 | 26 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd | |||
| 3HOiC15 | nsu | lip | 27 | 24 | *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133 | 3-hydroxy-iso-pentadecanoic acid |
| R-3HOiC15 ?-3HOiC15 | 15 12 | 13 11 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
| 3HOiMar | nsu | lip | 81 | 45 | *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133 | 3-hydroxy-iso-heptadecanoic acid |
| ?-3HOiMar R-3HOiMar | 42 39 | 23 22 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
| 3HOiMyr | nsu | lip | 12 | 6 | *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133 | 3-hydroxy-iso-tetradecanoic acid |
| ?-3HOiMyr R-3HOiMyr | 10 2 | 5 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd | |||
| 3HOiVl | nsu* | lip | 23 | 23 | *1OCCCC/5C/5O*3/3=O02033 | 3-hydroxy-isovaleric acid |
| 3HOiVl | 23 | 23 | [CH3][C]([CH3])(O)[CH2][C](=O)O adodd | |||
| 3HOLau | nsu | lip | 601 | 265 | *1OCCC^XCCCCCCCCC/5O*3/3=O021222222223 | 3-hydroxy-dodecanoic acid |
| ?-3HOLau R-3HOLau | 360 241 | 165 100 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddd | |||
| 3HOMar | nsu | lip | 12 | 10 | *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223 | 3-hydroxy-heptadecanoic acid |
| ?-3HOMar R-3HOMar | 11 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
| 3HOMon | nsu | lip | 10 | 10 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222222222223 | 3-hydroxy-octacosanoic acid |
| ?-3HOMon | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddddddddd | |||
| 3HOMyr | nsu | lip | 2447 | 834 | *1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradecanoic acid |
| ?-3HOMyr R-3HOMyr | 1613 834 | 547 287 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd | |||
| 3HOOco | nsu | lip | 23 | 23 | *1OCCC^XCCCCC/5O*3/3=O02122223 | 3-hydroxy-octanoic acid |
| ?-3HOOco | 23 | 23 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddd | |||
| 3HOPam | nsu | lip | 326 | 203 | *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223 | 3-hydroxy-hexadecanoic acid |
| ?-3HOPam R-3HOPam | 210 116 | 131 72 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddd | |||
| 3HOPro | nsu* | lip | 12 | 10 | *1OCCCO*3/3=O022 | beta-lactic acid (3-hydroxypropanoic acid) |
| 3HOPro | 12 | 10 | [CH2](O)[CH2][C](=O)O ado | |||
| 3HOSte | nsu | lip | 249 | 124 | *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223 | 3-hydroxy-stearic acid |
| ?-3HOSte R-3HOSte | 189 60 | 97 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddd | |||
| 3oxoMyr | mva* | lip | 30 | 23 | *OCCCCCCCCCCCCCC/5=O/3=O02022222222223 | 3-oxo-tetradecanoic acid |
| 3oxoMyr | 30 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O addddddddddddd | |||
| 4,6daraHexN | hex | ald | 0 | 0 | ?12d2m_2*N111213 | 2-amino-2,4,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Anodod (acyclic), onoddd (pyranose) | |||||
| 4,6dlyxHex | hex | ald | 1 | 1 | ?11d2m111213 | 4,6-dideoxy-lyxo-hexose |
| a-L-4,6dlyxHexp | 1 | 1 | [CH3][C@H](O1)[CH2][C@@H](O)[C@@H](O)[C@H](O)1 oooddd | |||
| 4,6dxylHex | hex | ald | 4 | 4 | ?21d2m111213 | 4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose) |
| b-D-4,6dxylHexp a-D-4,6dxylHexp | 3 1 | 3 1 | [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddd[CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 oooddd | |||
| 4,6dxylHex3N | hex | ald | 5 | 5 | ?21d2m_3*N111213 | 3-amino-3,4,6-trideoxy-xylo-hexose |
| b-D-4,6dxylHexp3N ?-D-4,6dxylHex?3N | 4 1 | 4 1 | [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[C@H](O)1 oonddd[CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1 ?ond?d | |||
| 4,7anhKdo | oct* | ket | 11 | 11 | A?d1122h_4-700211112 | 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-4,7anhKdo? 4,7anhKdoa a-4,7anhKdo? | 6 4 1 | 6 4 1 | 3 variants possible; use an icon → a?dx??xo[CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooxo2 variants possible; use an icon → a?dx??xo | |||
| 4,8anhKdo | oct* | ket | 6 | 6 | A?d1122h_4-800211112 | 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| 4,8anhKdoa ?-4,8anhKdo? a-4,8anhKdop | 4 1 1 | 4 1 1 | [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooox3 variants possible; use an icon → a?dx??ox[CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) aodxodox | |||
| 4daraHex | hex | ald | 16 | 11 | ?12d2h111212 | 4-deoxy-arabino-hexose |
| b-D-4daraHexp a-D-4daraHexp | 14 2 | 9 2 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1 oooddo[CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 oooddo | |||
| 4dEry-ol | tet | ol | 6 | 6 | h22m2113 | 4-deoxyerythritol (alias for 1-deoxyerythritol ?) |
| L-4dEry-ol D-4dEry-ol | 5 1 | 5 1 | [CH3][C@H](O)[C@H](O)[CH2](O) dooo[CH3][C@@H](O)[C@@H](O)[CH2](O) dooo | |||
| 4deryHex4en | hex | ald | 1 | 1 | ?22eEh111102 | 4-deoxy-erythro-hex-4-enose |
| a-L-4deryHexp4en | 1 | 1 | [CH2](O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 oooDDo | |||
| 4deryHex4enA | hex | ald | 12 | 12 | ?22eEA111100 | 4-deoxy-erythro-hex-4-enuronic acid |
| a-L-4deryHexp4enA a-?-4deryHexp4enA | 7 5 | 7 5 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 oooDDa2 variants possible; use an icon → oooDDa | |||
| 4deryHex4enNA | hex | ald | 5 | 5 | ?22eEA_2*N111100 | 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid |
| a-L-4deryHexp4enNA a-L-4deryHex?4enNA | 3 2 | 3 2 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 onoDDa[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 ?noD?a | |||
| 4dlyxHex | hex | ald | 4 | 4 | ?11d2h111212 | 4-deoxy-lyxo-hexose |
| b-D-4dlyxHexp | 4 | 4 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)[C@H](O)1 oooddo | |||
| 4dThre-ol | tet | ol | 5 | 5 | h12m2113 | 4-deoxythreitol (alias for 1-deoxytreitol ?) |
| L-4dThre-ol | 5 | 5 | [CH3][C@H](O)[C@@H](O)[CH2](O) dooo | |||
| 4dthrHex4en | hex | ald | 4 | 4 | ?12eEh111102 | 4-deoxy-threo-hex-4-enose |
| a-L-4dthrHexp4en b-D-4dthrHexp4en | 2 2 | 2 2 | [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDo[CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDo | |||
| 4dthrHex4enA | hex | ald | 91 | 89 | ?12eEA111100 | 4-deoxy-threo-hex-4-enuronic acid |
| b-L-4dthrHexp4enA a-D-4dthrHexp4enA a-L-4dthrHexp4enA b-L-4dthrHex?4enA ?-?-4dthrHex?4enA b-D-4dthrHex?4enA b-D-4dthrHexp4enA a-D-4dthrHex?4enA | 44 18 14 11 1 1 1 1 | 44 17 13 11 1 1 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 oooDDa[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 oooDDa[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDa[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 ?ooD?a2 variants possible; use an icon → ?ooD?a[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 ?ooD?a[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDa[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 ?ooD?a | |||
| 4dthrHex4enNA | hex | ald | 18 | 18 | ?12eEA_2*N111100 | 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid |
| b-L-4dthrHexp4enNA a-D-4dthrHexp4enNA b-D-4dthrHexp4enNA b-D-4dthrHex?4enNA ?-?-4dthrHexp4enNA | 11 3 2 1 1 | 11 3 2 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1 onoDDa[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 onoDDa[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 onoDDa[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 ?noD?a2 variants possible; use an icon → onoDDa | |||
| 4dxylHex | hex | ald | 8 | 8 | ?21d2h111212 | 4-deoxy-xylo-hexose |
| a-D-4dxylHexp b-D-4dxylHexp | 7 1 | 7 1 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 oooddo[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddo | |||
| 4eLeg | non* | ket | 15 | 15 | A?d11122m_5*N_7*N002111113 | 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) |
| a-4eLegp a-4eLeg? ?-4eLegp b-4eLeg? ?-4eLeg? b-4eLegp | 8 2 2 1 1 1 | 8 2 2 1 1 1 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod2 variants possible; use an icon → a?don?nod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod | |||
| 4HOaiHxo | nsu | lip | 0 | 0 | *1OCCC^XC^XC/6O*4/5C/3=O021133 | 4-hydroxy-3-methyl-pentanoic acid |
| no configuration variants are populated | adoddd (acyclic) | |||||
| 4HOBut | nsu* | lip | 37 | 37 | *1OCCCCO*4/3=O0222 | 4-hydroxybutanoic acid |
| 4HOBut | 37 | 37 | [CH2](O)[CH2][CH2][C](=O)O addo | |||
| 4HOBz | nsu* | 46 | 40 | *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O0110110 | 4-hydroxybenzoic acid (p-hydroxybenzoic) | |
| 4HOBz | 46 | 40 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O DDDODDa | |||
| 4NBz | nsu* | 10 | 10 | *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O0110110 | 4-aminobenzoic acid | |
| 4NBz | 10 | 10 | [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O DDDNDDa | |||
| 5HOiHxo | nsu | lip | 3 | 3 | *1OCC^XCCC/7O*5/5C/3=O022123 | 5-hydroxy-isohexanoic acid |
| ?-5HOiHxo | 3 | 3 | [CH2](O)[CH]([CH3])[CH2][CH2][C](=O)O adddod | |||
| 6dAll | hex | ald | 40 | 40 | ?2222m111113 | 6-deoxyallose |
| b-D-6dAllp a-D-6dAllp ?-D-6dAllp | 33 5 2 | 33 5 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd | |||
| 6dAll1N | hex | ald | 1 | 1 | ?2222m_1*N111113 | 1-amino-6-deoxyallose |
| b-L-6dAllp1N | 1 | 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)1 nooodd | |||
| 6dallHep | hep | ald | 0 | 0 | ?2222dh1111122 | 6-deoxy-allo-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6dAlt | hex | ald | 79 | 59 | ?1222m111113 | 6-deoxyaltrose |
| b-D-6dAltp b-L-6dAltf b-L-6dAltp a-L-6dAltf ?-L-6dAltf a-L-6dAltp ?-L-6dAlt? ?-L-6dAltp b-L-6dAlt? | 32 17 16 7 2 2 1 1 1 | 32 8 6 6 2 2 1 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodod[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd3 variants possible; use an icon → ?oo??d[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd2 variants possible; use an icon → ?oo??d | |||
| 6dAltN | hex | ald | 4 | 4 | ?1222m_2*N111113 | 2-amino-2,6-dideoxyaltrose |
| a-L-6dAltpN b-L-6dAltpN | 3 1 | 3 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd | |||
| 6dAltN4N | hex | ald | 12 | 12 | ?1222m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyaltrose |
| b-L-6dAltpN4N a-D-6dAltpN4N b-L-6dAlt?N4N ?-L-6dAltpN4N | 6 4 1 1 | 6 4 1 1 | [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd[CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd[CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d[CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd | |||
| 6daltHep | hep | ald | 16 | 15 | ?1222dh1111122 | 6-deoxy-altro-heptose |
| a-D-6daltHepp b-D-6daltHepf | 13 3 | 12 3 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo[CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo | |||
| 6daraHex-4-ulo | hex | ald | 2 | 2 | ?12U2m111013 | 6-deoxy-arabino-hexos-4-ulose |
| ?-L-6daraHexp-4-ulo b-L-6daraHexp-4-ulo | 1 1 | 1 1 | [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd[CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd | |||
| 6daraHexN-4-ulo | hex | ald | 2 | 2 | ?12U2m_2*N111013 | 2-amino-2,6-dideoxy-arabino-hexos-4-ulose |
| b-L-6daraHexpN-4-ulo | 2 | 2 | [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd | |||
| 6dFru | hex | ket | 3 | 3 | h?122m201113 | 6-deoxy-fructose (6-deoxy-arabino-hex-2-ulose) |
| b-D-6dFruf | 3 | 3 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodd | |||
| 6dgalHep | hep | ald | 5 | 4 | ?2112dh1111122 | 6-deoxy-galacto-heptose |
| a-L-6dgalHepf a-L-6dgalHepp | 3 2 | 3 1 | [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo[CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo | |||
| 6dglcHep | hep | ald | 0 | 0 | ?2122dh1111122 | 6-deoxy-gluco-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6dGul | hex | ald | 18 | 16 | ?2212m111113 | 6-deoxygulose |
| b-D-6dGulp ?-?-6dGulp b-D-6dGul? ?-D-6dGulp a-D-6dGulp | 9 3 3 2 1 | 8 2 3 2 1 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd2 variants possible; use an icon → oooodd2 variants possible; use an icon → ?oo??d[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd | |||
| 6dGul3CMe | hep | ald | 1 | 1 | ?2612m_3*C1101133 | 6-deoxy-3-C-methylgulose (virenose) |
| ?-D-6dGul?3CMe | 1 | 1 | 3 variants possible; use an icon → ?oo??dd | |||
| 6dgulHep | hep | ald | 14 | 11 | ?2212dh1111122 | 6-deoxy-gulo-heptose |
| a-L-6dgulHepp ?-L-6dgulHep? a-L-6dgulHepf | 12 1 1 | 9 1 1 | [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo3 variants possible; use an icon → ?oo??do[CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooododo | |||
| 6dIdo | hex | ald | 0 | 0 | ?1212m111113 | 6-deoxyidose |
| no configuration variants are populated | Aooood (acyclic), oooodd (pyranose), ooodod (furanose) | |||||
| 6didoHep | hep | ald | 8 | 7 | ?1212dh1111122 | 6-deoxy-ido-heptose |
| b-D-6didoHepp a-D-6didoHepp | 7 1 | 6 1 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo | |||
| 6dlyxHep-4-ulo | hep | ald | 1 | 1 | ?11U2dh1110122 | 6-deoxy-lyxo-heptos-4-ulose |
| a-D-6dlyxHepp-4-ulo | 1 | 1 | [CH2](O)[CH2][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1 oooxddo | |||
| 6dlyxHex-4-ulo | hex | ald | 5 | 5 | ?11U2m111013 | 6-deoxy-lyxo-hexos-4-ulose |
| a-D-6dlyxHexp-4-ulo b-L-6dlyxHexp-4-ulo a-L-6dlyxHexp-4-ulo | 3 1 1 | 3 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1 oooxdd[CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooxdd[CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1 oooxdd | |||
| 6dlyxHexN-4-ulo | hex | ald | 1 | 1 | ?11U2m_2*N111013 | 2-amino-2,6-dideoxy-lyxo-hexos-4-ulose |
| b-L-6dlyxHexpN-4-ulo | 1 | 1 | [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoxdd | |||
| 6dmanHep | hep | ald | 69 | 60 | ?1122dh1111122 | 6-deoxy-manno-heptose |
| b-D-6dmanHepp a-D-6dmanHepp b-?-6dmanHepp ?-?-6dmanHep? ?-?-6dmanHepp a-D-6dmanHep? b-D-6dmanHep? ?-D-6dmanHep? | 41 17 3 3 2 1 1 1 | 39 10 3 3 2 1 1 1 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo[CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooddo2 variants possible; use an icon → ooooddo4 variants possible; use an icon → ?oo??do2 variants possible; use an icon → ooooddo2 variants possible; use an icon → ?oo??do2 variants possible; use an icon → ?oo??do3 variants possible; use an icon → ?oo??do | |||
| 6dribHex-3-ulo | hex | ald | 11 | 11 | ?2U22m110113 | 6-deoxy-ribo-hexos-3-ulose |
| a-D-6dribHexp-3-ulo b-L-6dribHexp-3-ulo | 6 5 | 6 5 | [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1 ooxodd[CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1 ooxodd | |||
| 6dTal | hex | ald | 473 | 376 | ?1112m111113 | 6-deoxytalose |
| a-L-6dTalp a-D-6dTalp b-L-6dTalp ?-L-6dTal? a-?-6dTalp a-L-6dTal? b-D-6dTalp ?-L-6dTalp b-?-6dTalp ?-?-6dTalp a-?-6dTal? | 362 50 14 13 10 7 6 5 3 2 1 | 286 37 12 13 7 7 5 5 1 2 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd3 variants possible; use an icon → ?oo??d2 variants possible; use an icon → oooodd2 variants possible; use an icon → ?oo??d[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd2 variants possible; use an icon → oooodd2 variants possible; use an icon → oooodd4 variants possible; use an icon → ?oo??d | |||
| 6dTal-ol | hex | ol | 4 | 4 | h1112m211113 | 6-deoxytalitol |
| ?-6dTal-ol | 4 | 4 | 2 variants possible; use an icon → oooood | |||
| 6dTal3N | hex | ald | 0 | 0 | ?1112m_3*N111113 | 3-amino-3,6-dideoxytalose |
| no configuration variants are populated | Aonood (acyclic), oonodd (pyranose), oondod (furanose) | |||||
| 6dTalN | hex | ald | 18 | 18 | ?1112m_2*N111113 | 2-amino-2,6-dideoxytalose (pneumosamine if D) |
| a-L-6dTalpN a-L-6dTal?N b-L-6dTalpN | 14 2 2 | 14 2 2 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd2 variants possible; use an icon → ?no??d[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd | |||
| 6dtalHep | hep | ald | 2 | 2 | ?1112dh1111122 | 6-deoxy-talo-heptose |
| b-D-6dtalHepp | 2 | 2 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo | |||
| 6dxylHex-3-ulo | hex | ald | 2 | 2 | ?2U12m110113 | 6-deoxy-xylo-hexos-3-ulose |
| a-D-6dxylHexp-3-ulo | 2 | 2 | [CH3][C@@H](O1)[C@H](O)[C](=O)[C@@H](O)[C@@H](O)1 ooxodd | |||
| 6dxylHex-4-ulo | hex | ald | 4 | 4 | ?21U2m111013 | 6-deoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo b-D-6dxylHexp-4-ulo | 2 1 1 | 2 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 oooxdd | |||
| 6dxylHexN-4-ulo | hex | ald | 32 | 32 | ?21U2m_2*N111013 | 2-amino-2,6-dideoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexpN-4-ulo b-D-6dxylHexpN-4-ulo ?-D-6dxylHexpN-4-ulo a-L-6dxylHexpN-4-ulo | 16 14 1 1 | 16 14 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1 onoxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1 onoxdd[CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1 onoxdd | |||
| 8eAci | non* | ket | 8 | 8 | A?d21112m_5*N_7*N002111113 | 8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic) |
| ?-8eAcip a-8eAcip b-8eAcip | 5 2 1 | 5 2 1 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
| 8eLeg | non* | ket | 68 | 67 | A?d21121m_5*N_7*N002111113 | 8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic) |
| a-8eLegp b-8eLegp ?-8eLegp ?-8eLeg? b-8eLeg? | 52 6 5 4 1 | 51 6 5 4 1 | [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod2 variants possible; use an icon → a?don?nod[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod | |||
| 8ePse | non* | ket | 4 | 4 | A?d22112m_5*N_7*N002111113 | 8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic) |
| ?-8ePsep b-8ePsep | 2 2 | 2 2 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
| 8HONno | nsu | lip | 1 | 1 | *1OCCCCCCCCC/10O*8/3=O022222213 | 8-hydroxy-nonanoic acid |
| ?-8HONno | 1 | 1 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddod | |||
| 9,10,17HOSte | nsu | lip | 1 | 1 | *1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O022222221122222213 | 9,10,17-trihydroxy-stearic acid |
| ?-9,10,17HOSte | 1 | 1 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddooddddddod | |||
| 9b1Ach | mva | lip | 2 | 2 | *OCCCCCCCCC^XCCCCCCCCCC/11C/3=O02222222122222222233 | 9-methyl-nonadecanoic acid |
| ?-9b1Ach | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddd | |||
| 9b1SphdC19 | nsu* | sph | 32 | 31 | *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (4E,8E)-9-methyl-4,8-sphingadienine-C18 |
| 9b1SphdC19 | 32 | 31 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDdddddddddd | |||
| 9HObDco | nsu | lip | 11 | 11 | *1OCCCCCCCC^XC/11O*9/?C0????????2 | branched 9-hydroxy-decanoic acid |
| ?-9HObDco | 11 | 11 | adddddddod | |||
| 9HONno | nsu* | lip | 3 | 3 | *1OCCCCCCCCC/11O*9/3=O022222222 | 9-hydroxy-nonanoic acid |
| 9HONno | 3 | 3 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddo | |||
| Abe | hex* | ald | 180 | 159 | ?2d12m112113 | 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul |
| a-Abep a-Abe? ?-Abep ?-Abe? | 173 3 3 1 | 152 3 3 1 | [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd2 variants possible; use an icon → ?od??d[CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd2 variants possible; use an icon → ?od??d | |||
| Abu | nsu | pep | 1 | 1 | A2dm_2*N0123 | aminobutyric acid |
| L-Abu | 1 | 1 | [CH3][CH2][C@H](N)[C](=O)O andd | |||
| Ac | mva* | 29069 | 13783 | *OCC/3=O03 | acetic acid | |
| Ac | 29069 | 13783 | [CH3][C](=O)O ad | |||
| AceA | hex* | ald | 9 | 9 | ?161m_3*CO/2=O110130 | 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid) |
| b-AcefA ?-AcefA | 6 3 | 6 3 | [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[C@@H](O)1 ooodda[CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1 ooodda | |||
| Ach | mva* | lip | 17 | 16 | *OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223 | arachidic acid (icosanoic acid) |
| Ach | 17 | 16 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddd | |||
| Aci | non* | ket | 10 | 10 | A?d21111m_5*N_7*N002111113 | acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) |
| a-Acip ?-Acip | 6 4 | 6 4 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod | |||
| Aco3N | hex* | ald | 0 | 0 | ?d121m_3*N121113 | 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| Aep | nsu* | 38 | 32 | *1OPCCN*3/3O/3=O022 | 2-amino-ethylphosphonic acid | |
| Aep | 38 | 32 | [CH2](N)[CH2][1P](=O)(O)O adn | |||
| Aib | nsu* | pep | 5 | 2 | Admm_2*N0033 | aminoisobutyric acid |
| Aib | 5 | 2 | [CH3][C]([CH3])(N)[C](=O)O andd | |||
| aiC15 | mva | lip | 15 | 10 | *OCCCCCCCCCCCC^XCC/14C/3=O022222222221233 | anteiso-pentadecanoic acid |
| ?-aiC15 | 15 | 10 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| aiMar | mva | lip | 13 | 7 | *OCCCCCCCCCCCCCCC^XCC/16C/3=O02222222222221233 | anteiso-heptadecanoic acid |
| ?-aiMar | 13 | 7 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd | |||
| aiPam | mva | lip | 1 | 1 | *OCCCCCCCCCCCCC^XCC/15C/3=O0222222222221233 | anteisopalmitic acid |
| ?-aiPam | 1 | 1 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| aiVl | mva | lip | 78 | 68 | *OCC^XCC/3=O/4C01233 | anteisovaleric acid (2-methyl-butyric acid) |
| S-aiVl ?-aiVl | 48 30 | 38 30 | [CH3][CH2][C@H]([CH3])[C](=O)O adddd [CH3][CH2][CH]([CH3])[C](=O)O adddd | |||
| Ala | nsu | pep | 1123 | 798 | A2m_2*N013 | alanine |
| D-Ala L-Ala ?-Ala | 460 439 224 | 270 391 137 | [CH3][C@@H](N)[C](=O)O and [CH3][C@H](N)[C](=O)O and[CH3][CH](N)[C](=O)O and | |||
| ALK | mva* | alk | 86 | 78 | @ALKYL | superclass: alcohol residue (alkyl) |
| ALK | 86 | 78 | <ANY> | |||
| All | hex | ald | 17 | 16 | ?2222h111112 | allose |
| b-D-Allp a-L-Allp a-D-Allp b-?-Allp | 12 2 2 1 | 12 1 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo2 variants possible; use an icon → oooodo | |||
| All-ol | hex | ol | 0 | 0 | h2222h211112 | allitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| All1N5NA | hex | ald | 36 | 36 | ?2222A_1*N_5*N111110 | 1,5-diamino-1,5-deoxy-alluronic acid |
| b-D-Allf1N5NA | 36 | 36 | N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O noodna | |||
| All5NA | hex | ald | 0 | 0 | ?2222A_5*N111110 | 5-amino-5-deoxy-alluronic acid |
| no configuration variants are populated | Aooona (acyclic), ooodna (furanose) | |||||
| AllN | hex | ald | 9 | 7 | ?2222h_2*N111112 | 2-amino-2-deoxyallose |
| a-D-AllpN b-D-AllpN | 5 4 | 5 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo | |||
| AllN3N | hex | ald | 0 | 0 | ?2222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyallose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| alloIno | nsu* | ino | 0 | 0 | 112222111111 | allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Allyl | mva* | 88 | 88 | *OCC=C212 | allyl alcohol | |
| Allyl | 88 | 88 | [CH2]=[CH][CH2]O oDD | |||
| aLnn | mva* | lip | 20 | 13 | *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/022222221121121123 | (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid) |
| aLnn | 20 | 13 | [CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdDDdd | |||
| Alt | hex | ald | 45 | 45 | ?1222h111112 | altrose |
| b-D-Altp b-L-Altp a-L-Altf b-D-Altf a-L-Altp b-?-Altp | 38 2 2 1 1 1 | 38 2 2 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo2 variants possible; use an icon → oooodo | |||
| Alt-ol | hex | ol | 0 | 0 | h1222h211112 | altritol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| AltA | hex | ald | 26 | 26 | ?1222A111110 | altruronic acid |
| b-D-AltpA a-L-AltpA | 20 6 | 20 6 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda | |||
| AltN | hex | ald | 0 | 0 | ?1222h_2*N111112 | 2-amino-2-deoxyaltrose |
| no configuration variants are populated | Anoooo (acyclic), onoodo (pyranose), onodoo (furanose) | |||||
| AltN3N | hex | ald | 0 | 0 | ?1222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyaltrose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| AltNA | hex | ald | 26 | 19 | ?1222A_2*N111110 | 2-amino-2-deoxyaltruronic acid |
| a-L-AltpNA b-L-AltpNA ?-L-AltpNA | 24 1 1 | 17 1 1 | [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda | |||
| Am | mva* | 233 | 217 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
| Am | 233 | 217 | [CH3][C](=N)O ad | |||
| Ami | hex | ald | 6 | 6 | ?dd22m122113 | 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) |
| b-D-Amip a-L-Amip | 3 3 | 3 3 | [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd[CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 oddodd | |||
| Ang | mva* | lip | 48 | 45 | *OCC=^ZCC/4C/3=O00133 | angelic acid ((Z)-2-methylbut-2-enoic acid) |
| Ang | 48 | 45 | [CH3]/[CH]=[C]([CH3])[C](=O)O aDDdd | |||
| ANY | * | 201 | 112 | superclass: any residue | ||
| ANY | 201 | 112 | <ANY> | |||
| Api | pen | ald | 295 | 282 | ?26h_3*CO11022 | apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose) |
| b-D-Apif ?-?-Apif a-L-Apif ?-?-Api? a-D-Apif a-L-Api? b-?-Apif b-D-Api? | 268 13 6 2 2 2 1 1 | 258 10 6 2 2 2 1 1 | [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ooodo2 variants possible; use an icon → ooodo[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ooodo2 variants possible; use an icon → ?oo?o[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1 ooodo[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ?oo?o2 variants possible; use an icon → ooodo[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ?oo?o | |||
| Api-ol | pen | ol | 1 | 1 | h26h_3*CO21022 | apiol (3-C-(hydroxymethyl)-erythro-tetrol) |
| ?-Api-ol | 1 | 1 | 2 variants possible; use an icon → ooooo | |||
| Apigenin | nsu* | 130 | 130 | @apigenin~0010010100011011 | 5,7,4'-trihydroxyflavone (atom 1 is O) | |
| Apigenin | 130 | 130 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3 .DDxODODDDDDDODD | |||
| Ara | pen | ald | 3832 | 2344 | ?122h11112 | arabinose |
| a-L-Arap a-D-Araf a-L-Araf b-D-Araf ?-D-Araf ?-L-Araf b-L-Araf ?-?-Araf b-L-Arap ?-?-Arap b-D-Arap ?-?-Ara? a-L-Ara? a-?-Araf ?-L-Arap a-D-Arap ?-L-Ara? a-?-Arap b-?-Arap b-?-Araf ?-D-Ara? ?-D-Arap b-L-Ara? a-D-Ara? a-?-Ara? b-?-Ara? | 1169 896 763 251 114 106 101 68 45 44 43 41 37 29 28 26 24 17 11 5 4 4 2 2 1 1 | 1079 172 485 108 63 56 81 33 41 19 37 25 24 14 18 21 23 17 11 4 4 4 1 2 1 1 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo2 variants possible; use an icon → ooodo[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood2 variants possible; use an icon → ooood[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood4 variants possible; use an icon → ?oo??2 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooodo[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood3 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooood2 variants possible; use an icon → ooood2 variants possible; use an icon → ooodo3 variants possible; use an icon → ?oo??[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood2 variants possible; use an icon → ?oo??2 variants possible; use an icon → ?oo??4 variants possible; use an icon → ?oo??4 variants possible; use an icon → ?oo?? | |||
| Ara-ol | pen | ol | 105 | 101 | h122h21112 | arabinitol |
| D-Ara-ol ?-Ara-ol L-Ara-ol | 78 20 7 | 74 20 7 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooo2 variants possible; use an icon → ooooo[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo | |||
| Ara1N | pen | ald | 1 | 1 | ?122h_1*N11112 | 1-amino-1-deoxyarabinose |
| b-D-Araf1N | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)1 noodo | |||
| Ara4N | pen | ald | 545 | 421 | ?122h_4*N11112 | 4-amino-4-deoxyarabinose |
| b-L-Arap4N ?-L-Arap4N ?-?-Arap4N a-L-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N | 456 41 21 17 4 3 1 1 1 | 354 29 15 14 3 3 1 1 1 | [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooond2 variants possible; use an icon → ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?[CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ?oon?[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ?oon?2 variants possible; use an icon → ?oon?[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon? | |||
| Arg | nsu | pep | 19 | 16 | A2dddh_2*N_5*1NCN*2/3=N0122201 | arginine |
| ?-Arg L-Arg | 16 3 | 13 3 | [CH2](N[C](N)=[7NH])[CH2][CH2][CH](N)[C](=O)O andddNN [CH2](N[C](N)=[7NH])[CH2][CH2][C@H](N)[C](=O)O andddNN | |||
| Asc | hex* | ald | 16 | 15 | ?2d11m112113 | 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt |
| a-Ascp a-Asc? ?-Asc? a-Ascf ?-Ascp | 10 3 1 1 1 | 9 3 1 1 1 | [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 oododd2 variants possible; use an icon → ?od??d2 variants possible; use an icon → ?od??d[CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod[CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd | |||
| Asn | nsu | pep | 312 | 304 | A2dA_2*N_4*N0120 | asparagine |
| ?-Asn L-Asn | 213 99 | 212 92 | [C](=O)(N)[CH2][CH](N)[C](=O)O andN [C](=O)(N)[CH2][C@H](N)[C](=O)O andN | |||
| Asp | nsu | pep | 32 | 32 | A2dA_2*N0120 | aspartic acid |
| D-Asp ?-Asp L-Asp | 17 10 5 | 17 10 5 | [C](=O)(O)[CH2][C@@H](N)[C](=O)O anda [C](=O)(O)[CH2][CH](N)[C](=O)O anda[C](=O)(O)[CH2][C@H](N)[C](=O)O anda | |||
| aThr | nsu | pep | 70 | 69 | A22m_2*N0113 | allothreonine (2S,3S) |
| D-aThr L-aThr ?-aThr | 65 3 2 | 64 3 2 | [CH3][C@@H](O)[C@@H](N)[C](=O)O anod [CH3][C@H](O)[C@H](N)[C](=O)O anod2 variants possible; use an icon → anod | |||
| Axe3CMe | hep* | ald | 6 | 6 | ?d121m_3*C1201133 | 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose) |
| a-Axep3CMe | 6 | 6 | [CH3][C@H]1O[C@H](O)[CH2][C@]([CH3])(O)[C@H]1O odooddd | |||
| Beh | mva* | lip | 16 | 15 | *OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223 | behenic acid (docosanoic) |
| Beh | 16 | 15 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddd | |||
| Bn | mva* | 45 | 45 | *OC(CC^ZCC^ZCC^Z$4)0111112 | benzoic alcohol | |
| Bn | 45 | 45 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O DDDDDDo | |||
| Boi | hex | ald | 12 | 12 | ?d212m121113 | 2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose |
| b-D-Boip a-L-Boip | 9 3 | 9 3 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd[CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd | |||
| bRes | nsu* | 3 | 3 | *7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O0010110 | 2,4-dihydroxybenzoic acid (beta-resorcyclic acid) | |
| bRes | 3 | 3 | [CH]1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O DODODDa | |||
| Bu | mva* | alk | 24 | 24 | *OCCCC2223 | butanol |
| Bu | 24 | 24 | [CH3][CH2][CH2][CH2]O oddd | |||
| But | mva* | lip | 38 | 38 | *OCCCC/3=O0223 | butyric acid |
| But | 38 | 38 | [CH3][CH2][CH2][C](=O)O addd | |||
| Bz | mva* | 191 | 163 | *OC(CC^ZCC^ZCC^Z$4)/3=O0111110 | benzoic acid | |
| Bz | 191 | 163 | [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O DDDDDDa | |||
| C10={2} | mva* | lip | 2 | 2 | *OC=^XCCCCCCCCCCC/3=O0112222223 | dec-2-enoic acid |
| C10={2} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][C](=O)O aDDddddddd | |||
| C12={5} | mva* | lip | 13 | 12 | *OCCCCC=^XCCCCCCC/3=O022211222223 | dodec-5-enoic acid |
| C12={5} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddd | |||
| C12={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCC/3=O022221122223 | dodec-6-enoic acid |
| C12={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddd | |||
| C12={t6} | mva* | lip | 3 | 3 | *OCCCCCC=^ECCCCCC/3=O022221122223 | dodec-6E-enoic acid |
| C12={t6} | 3 | 3 | [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][C](=O)O addddDDddddd | |||
| C13={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCC/3=O0222211222223 | tridec-6-enoic acid |
| C13={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddd | |||
| C13 | mva* | lip | 8 | 6 | *OCCCCCCCCCCCCC/3=O0222222222223 | tridecanoic acid |
| C13 | 8 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
| C14={5} | mva* | lip | 3 | 3 | *OCCCCC=^XCCCCCCCCC/3=O02221122222223 | tetradec-5-enoic acid |
| C14={5} | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddd | |||
| C14={6} | mva* | lip | 4 | 3 | *OCCCCCC=^XCCCCCCCC/3=O02222112222223 | tetradec-6-enoic acid |
| C14={6} | 4 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddd | |||
| C14={7} | mva* | lip | 13 | 12 | *OCCCCCCC=^XCCCCCCC/3=O02222211222223 | tetradec-7-enoic acid |
| C14={7} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdddddd | |||
| C14={8} | mva* | lip | 2 | 2 | *OCCCCCCCC=^XCCCCCC/3=O02222221122223 | tetradec-8-enoic acid |
| C14={8} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddDDddddd | |||
| C15={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCC/3=O022211222222223 | pentadec-5-enoic acid |
| C15={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDddddddddd | |||
| C15={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCC/3=O022221122222223 | pentadec-6-enoic acid |
| C15={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddd | |||
| C15 | mva* | lip | 34 | 27 | *OCCCCCCCCCCCCCCC/3=O022222222222223 | pentadecanoic acid |
| C15 | 34 | 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| C16={11} | mva* | lip | 6 | 6 | *OCCCCCCCCCCC=^XCCCCC/3=O0222222222112223 | hexadec-11-enoic acid |
| C16={11} | 6 | 6 | [CH3][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddd | |||
| C16={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCC/3=O0222112222222223 | hexadec-5-enoic acid |
| C16={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddddd | |||
| C16={6} | mva* | lip | 5 | 5 | *OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223 | hexadec-6-enoic acid |
| C16={6} | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddd | |||
| C16={?,?,?} | mva* | lip | 3 | 3 | @C16{=,=,=}0??????????????3 | hexadecatrienoic acid |
| C16={?,?,?} | 3 | 3 | a??????????????? | |||
| C16={?,?} | mva* | lip | 17 | 15 | @C16{=,=}0??????????????3 | hexadecadienoic acid |
| C16={?,?} | 17 | 15 | a??????????????? | |||
| C16={c7,c10,c13} | mva* | lip | 2 | 2 | *OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O0222221121121123 | cis-7,10,13-hexadecatrienoic acid |
| C16={c7,c10,c13} | 2 | 2 | [CH3][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdDDdDDdd | |||
| C16={t2,c9} | mva* | lip | 7 | 7 | *OCC=^ECCCCCCC=^ZCCCCCCC/3=O0112222211222223 | trans-2-cis-9-hexadecadienoic acid |
| C16={t2,c9} | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C](=O)O aDDdddddDDdddddd | |||
| C16={t2,t4,c9} | mva* | lip | 2 | 2 | *OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O0111122211222223 | trans-2,4-cis-9-hexadecatrienoic acid |
| C16={t2,t4,c9} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[C](=O)O aDDDDdddDDdddddd | |||
| C17={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCCC/3=O02221122222222223 | heptadec-5-enoic acid |
| C17={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDddddddddddd | |||
| C17={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCC/3=O02222112222222223 | heptadec-6-enoic acid |
| C17={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddddd | |||
| C18={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCCCC/3=O022211222222222223 | octadec-5-enoic acid |
| C18={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddddddd | |||
| C18={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCCC/3=O022221122222222223 | octadec-6-enoic acid |
| C18={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddddd | |||
| C18={?,?,?,?} | mva* | lip | 1 | 1 | @C18{=,=,=,=}0????????????????3 | octadecatetraenoic acid |
| C18={?,?,?,?} | 1 | 1 | a????????????????? | |||
| C18={?} | mva* | lip | 37 | 36 | @C18{=}0????????????????3 | octadecenoic acid |
| C18={?} | 37 | 36 | a????????????????? | |||
| C18={t2,t4,t6,c11} | mva* | lip | 8 | 8 | *OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/011111122211222223 | 2,4,6-trans-11-cis-octadecatetraenoic acid |
| C18={t2,t4,t6,c11} | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[CH]=[CH]/[C](=O)O aDDDDDDdddDDdddddd | |||
| C18={t5,t8,t11,t14} | mva* | lip | 1 | 1 | *OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/022211211211211223 | trans-5,8,11,14-octadecatetraenoic acid |
| C18={t5,t8,t11,t14} | 1 | 1 | [CH3][CH2][CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdDDdDDdDDddd | |||
| C18={t9} | mva* | lip | 20 | 18 | *OCCCCCCCCC=^ECCCCCCCCC/3=O/022222221122222223 | trans-9-octadecenoic acid |
| C18={t9} | 20 | 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd | |||
| C18c{9,11} | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223 | cyclo-9,11-octadecanoic acid |
| no configuration variants are populated | addddddddddddddddd (acyclic) | |||||
| C19 | mva* | lip | 8 | 8 | *OCCCCCCCCCCCCCCCCCCC/3=O0222222222222222223 | nonadecanoic acid |
| C19 | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd | |||
| C19c{9,11} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCC/12C$11/3=O0222222212122222223 | 9,11-cyclo-nonadecanoic acid |
| C19c{9,11} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]1[CH2][CH]1[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd | |||
| C23={c14} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O02222222222221122222223 | cis-14-tricosenoic acid |
| C23={c14} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddDDdddddddd | |||
| C23 | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222223 | tricosanoic acid |
| C23 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddd | |||
| C25={c16} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O0222222222222221122222223 | cis-16-pentacosenoic acid |
| C25={c16} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddDDdddddddd | |||
| C | nsu* | 41 | 7 | *OCO*/3=O | carbonic acid | |
| C | 41 | 7 | [C](O)(O)=O a | |||
| Caf | nsu* | 274 | 272 | *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O010011110 | caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) | |
| Caf | 274 | 272 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O DDOODDDDa | |||
| Caryophyllose | dod* | ald | 25 | 19 | ?2d21d222m_4*1C^RC/2O*2112012111313 | 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose |
| a-Caryophyllosep b-Caryophyllosep ?-Caryophyllosep ?-Caryophyllose? Caryophyllosea | 19 2 2 1 1 | 13 2 2 1 1 | [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodoodoooddd[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodoodoooddd[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 oodoodoooddd2 variants possible; use an icon → ?odoodoood?d[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O Aodoodooodod | |||
| Caryose | non* | ald | 26 | 6 | ?1d61215m112011103 | 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose |
| b-Caryosep b-Caryose? ?-Caryose? | 22 3 1 | 4 1 1 | [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 oododoood[CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 ?odo?oood2 variants possible; use an icon → ?odo?oood | |||
| Catalpol | nsu* | 82 | 81 | @catalpol~1011111012 | catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10 | |
| Catalpol | 82 | 81 | O[C@H]1[C@H]2([C@@H]([CH]=[CH]O1)[C@@H]([C@H]3[C@@]2(O3)[CH2]O)O) o.DDdoxxdo | |||
| Ccr | mva* | lip | 9 | 9 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223 | carboceric acid (heptacosanoic acid) |
| Ccr | 9 | 9 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddd | |||
| cdPam | mva* | lip | 16 | 15 | *OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223 | cis-palmitoleic (hexadecenoic) acid |
| cdPam | 16 | 15 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd | |||
| CER | nsu* | lip | 268 | 268 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
| CER | 268 | 268 | <ANY> | |||
| Ceroplastic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223 | ceroplastic acid (pentatriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddddd (acyclic) | |||||
| CetEtN | nsu | 6 | 6 | *1OCCNC^XCO*3/7=O/6C22130 | 2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine] | |
| R-CetEtN | 6 | 6 | [CH3][C@@H](N[CH2][CH2]O)[C](=O)O oxnda | |||
| chiroIno | nsu | ino | 12 | 12 | 112122111111 | chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol) |
| D-chiroIno ?-chiroIno | 11 1 | 11 1 | [C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooooo 2 variants possible; use an icon → oooooo | |||
| Cho | nsu* | 357 | 279 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
| Cho | 357 | 279 | C[N+](C)(C)[CH2][CH2]O odx | |||
| Cin | nsu* | 95 | 92 | *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O011111110 | cinnamic acid (E-3-phenylprop-2-enoic) | |
| Cin | 95 | 92 | [CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O DDDDDDDDa | |||
| cis-Sph | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 | any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) |
| no configuration variants are populated | ||||||
| cis-SphC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223 | cis-hexadecasphingosine |
| no configuration variants are populated | onoDDddddddddddd (acyclic) | |||||
| cis-SphC18 | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | cis-sphingosine |
| cis-SphC18 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddd | |||
| cis-SphC20 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223 | cis-icosasphingosine |
| no configuration variants are populated | onoDDddddddddddddddd (acyclic) | |||||
| cis-SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | cis-sphingosine C22 |
| no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
| cisIno | nsu* | ino | 0 | 0 | 111111111111 | cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Cm | mva* | 206 | 178 | *NCO/3=O | carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) | |
| Cm | 206 | 178 | [C](=O)(O)N ? | |||
| Col | hex* | ald | 152 | 105 | ?1d21m112113 | 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul |
| a-Colp a-Col? b-Colp ?-Colp | 139 10 2 1 | 92 10 2 1 | [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd2 variants possible; use an icon → ?od??d[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd | |||
| Crt | mva* | lip | 77 | 74 | *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223 | cerotic acid (hexacosanoic acid) |
| Crt | 77 | 74 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddd | |||
| cVac | mva* | lip | 23 | 23 | *OCCCCCCCCCCC=^ZCCCCCCC/3=O022222222211222223 | cis-vaccenic (cis-11-octadecenoic) acid |
| cVac | 23 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd | |||
| Cyanidin | nsu* | 108 | 108 | @cyanidin~0001010100010011 | 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) | |
| Cyanidin | 108 | 108 | O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1 .DODODODDDDDOODD | |||
| Cys | nsu | pep | 17 | 17 | A2h_2*N_3*S012 | cysteine |
| L-Cys ?-Cys D-Cys | 12 4 1 | 12 4 1 | [CH2](S)[C@H](N)[C](=O)O anh [CH2](S)[CH](N)[C](=O)O anh[CH2](S)[C@@H](N)[C](=O)O anh | |||
| d2Ach | mva* | lip | 0 | 0 | *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O02222221121122222223 | 8,11-icosadienoic acid |
| no configuration variants are populated | addddddDDdDDdddddddd (acyclic) | |||||
| d3Ach | mva* | lip | 0 | 0 | *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O02221121121122222223 | 5,8,11-icosatrienoic acid |
| no configuration variants are populated | adddDDdDDdDDdddddddd (acyclic) | |||||
| d4Ach | mva* | lip | 0 | 0 | *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O02221121121121122223 | arachidonic acid (5,8,11,14-icosatetraenoic acid) |
| no configuration variants are populated | adddDDdDDdDDdDDddddd (acyclic) | |||||
| Dau3N | hex* | ald | 3 | 3 | ?22d1m_3*N121113 | 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine) |
| a-Daup3N | 3 | 3 | [CH3][C@H](O1)[C@@H](O)[C@@H](N)[CH2][C@H](O)1 odnodd | |||
| Dce | mva* | lip | 13 | 13 | *OCCCCCCCCC=C0222222212 | dec-9-enoic acid |
| Dce | 13 | 13 | [CH2]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDD | |||
| Dco | mva* | lip | 100 | 75 | *OCCCCCCCCCC/3=O0222222223 | capric acid (decanoic acid) |
| Dco | 100 | 75 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddd | |||
| DD3,9dgulNon5N7N-ulosonic | non* | ket | 0 | 0 | A?d22122m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid |
| no configuration variants are populated | axdononod (acyclic), aodondnod (pyranose) | |||||
| DD3,9dmanNon5N7N-ulosonic | non* | ket | 1 | 1 | A?d11222m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid |
| a-DD3,9dmanNonp5N7N-ulosonic | 1 | 1 | [CH3][C@@H](O)[C@@H](N)[C@@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
| DD3,9dthraltNon-onic | non* | opn | 4 | 4 | A1d22212m012111113 | 3,9-dideoxy-D-threo-D-altro-nononic acid |
| DD3,9dthraltNon-onic | 4 | 4 | [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O) aodoooood | |||
| DDaltHep | hep* | ald | 6 | 6 | ?12222h1111112 | D-glycero-D-altro-heptose |
| a-DDaltHepp a-DDaltHep? | 4 2 | 4 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo2 variants possible; use an icon → ?oo??oo | |||
| DDgalHep | hep* | ald | 32 | 14 | ?21122h1111112 | D-glycero-D-galacto-heptose |
| b-DDgalHepp a-DDgalHepp | 28 4 | 10 4 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo | |||
| DDglcHep | hep* | ald | 3 | 3 | ?21222h1111112 | D-glycero-D-gluco-heptose |
| b-DDglcHepp a-DDglcHepp | 2 1 | 2 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo | |||
| DDHEP | hep* | sug | 0 | 0 | QQQQ22Q | superclass: DD-heptose |
| no configuration variants are populated | ||||||
| DDHep | hep* | sug | 10 | 9 | alias: DD-heptose | |
| a-DDHepp | 10 | 9 | ??????? | |||
| DDidoHep-ol | hep* | ol | 1 | 1 | h12122h2111112 | D-glycero-D-ido-heptitol |
| DDidoHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooooo | |||
| DDmanHep | hep* | ald | 1121 | 725 | ?11222h1111112 | D-glycero-D-manno-heptose |
| a-DDmanHepp ?-DDmanHepp b-DDmanHepp ?-DDmanHep? | 1060 35 23 3 | 684 15 23 3 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo3 variants possible; use an icon → ?oo??oo | |||
| DDmanHep-ol | hep* | ol | 1 | 1 | h11222h2111112 | D-glycero-D-manno-heptitol |
| DDmanHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooooo | |||
| Dec | mva* | alk | 14 | 14 | *OCCCCCCCCCC2222222223 | decanol |
| Dec | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddd | |||
| DEC | dec* | sug | 0 | 0 | QQQQQQQQQQ | superclass: decose |
| no configuration variants are populated | ||||||
| Des | oct* | ald | 0 | 0 | ?21d2m_3*NC/2C11121333 | 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) |
| no configuration variants are populated | Aondoddd (acyclic), oonddddd (pyranose) | |||||
| Dig | hex | ald | 778 | 405 | ?d222m121113 | 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose |
| b-D-Digp b-?-Digp a-L-Digp a-?-Digp b-L-Digp D-Diga ?-D-Dig? | 601 78 46 31 15 5 2 | 300 38 32 16 14 3 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd2 variants possible; use an icon → odoodd[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd2 variants possible; use an icon → odoodd[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Adoood3 variants possible; use an icon → ?do??d | |||
| Dig3CMe | hep | ald | 3 | 3 | ?d622m_3*C1201133 | 2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose) |
| a-L-Digp3CMe ?-L-Dig?3CMe | 2 1 | 2 1 | [CH3][C@H](O1)[C@H](O)[C@]([CH3])(O)[CH2][C@H](O)1 odooddd2 variants possible; use an icon → ?do??dd | |||
| Diosgenin | nsu* | 71 | 71 | @diosgenin~221201211022012113313022123 | diosgenin (25R-spirost-5-en-3b-ol), atom numbering: https://www.mdpi.com/molecules/molecules-25-03546/article_deploy/html/images/molecules-25-03546-g001.png | |
| Diosgenin | 71 | 71 | C[C@@H]1CC[C@]2(O[CH2]1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[CH](O)C6)O2 ddodDDddddddddddddddddddddd | |||
| DL3,9dgalNon5N7N-ulosonic | non* | ket | 21 | 21 | A?d12212m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid |
| a-DL3,9dgalNonp5N7N-ulosonic b-DL3,9dgalNon?5N7N-ulosonic ?-DL3,9dgalNon?5N7N-ulosonic a-DL3,9dgalNon?5N7N-ulosonic b-DL3,9dgalNonp5N7N-ulosonic ?-DL3,9dgalNonp5N7N-ulosonic | 9 4 3 2 2 1 | 9 4 3 2 2 1 | [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) a?don?nod[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod | |||
| DL3,9dglcNon5N7N-ulosonic | non* | ket | 7 | 7 | A?d12112m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid |
| b-DL3,9dglcNonp5N7N-ulosonic a-DL3,9dglcNonp5N7N-ulosonic | 6 1 | 6 1 | [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod[CH3][C@H]([C@@H]([C@@H]1O[C@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod | |||
| DLglcHep | hep* | ald | 18 | 18 | ?12112h1111112 | D-glycero-L-gluco-heptose |
| a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep? | 10 6 1 1 | 10 6 1 1 | [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodoo3 variants possible; use an icon → ?oo??oo | |||
| DLmanHep | hep* | ald | 0 | 0 | ?22112h1111112 | D-glycero-L-manno-heptose |
| no configuration variants are populated | Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose) | |||||
| Dod | mva* | alk | 24 | 24 | *OCCCCCCCCCCCC222222222223 | dodecanol |
| Dod | 24 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddddd | |||
| dPam | mva* | lip | 24 | 24 | *OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123 | palmitoleic acid (hexadecenoic acid) |
| dPam | 24 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd | |||
| Echinocystic | nsu* | 99 | 99 | @echinocystic~221012201021002101202233333033 | echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid) | |
| Echinocystic | 99 | 99 | CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]([C](O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] ddoddddddddDDddodddddddddddadd | |||
| epiIno | nsu* | ino | 0 | 0 | 122222111111 | epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Ere3N3CMe | hep* | ald | 4 | 2 | ?d611m_3*N_3*C1201133 | 3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine) |
| a-Erep3N3CMe | 4 | 2 | [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1 odnoddd | |||
| Eru | tet | ket | 0 | 0 | hO2h2012 | erythrulose |
| no configuration variants are populated | oxoo (acyclic) | |||||
| Erwiniose | dec* | ald | 10 | 9 | ?2d21d2m_4*1C^RC/2O*21120121313 | 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose |
| b-Erwiniose? a-Erwiniose? | 8 2 | 8 1 | [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odo?dodod[CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odoodod?d | |||
| Ery | tet | ald | 1 | 1 | ?22h1112 | erythrose |
| ?-?-Ery? | 1 | 1 | 4 variants possible; use an icon → ?oo? | |||
| Ery-ol | tet | ol | 190 | 190 | h22h2112 | erythritol |
| D-Ery-ol ?-Ery-ol L-Ery-ol | 126 36 28 | 126 36 28 | [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) oooo2 variants possible; use an icon → oooo[CH2](O)[C@H](O)[C@H](O)[CH2](O) oooo | |||
| Ery-onic | tet | opn | 18 | 18 | A22h0112 | erythronic acid |
| D-Ery-onic L-Ery-onic ?-Ery-onic | 11 4 3 | 11 4 3 | [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O aooo[CH2](O)[C@H](O)[C@H](O)[C](=O)O aooo2 variants possible; use an icon → aooo | |||
| EryN | tet | ald | 0 | 0 | ?22h_2*N1112 | 2-amino-2-deoxyerythrose |
| no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
| eryPen-4-ulo | pen | ald | 0 | 0 | ?22Oh11102 | erythro-pentos-4-ulose (ald function at C1, keto at C4) |
| no configuration variants are populated | Aooxo (acyclic), oooxd (pyranose) | |||||
| eSte | mva* | lip | 0 | 0 | *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/022222221111112223 | eleostearic acid (9,11,13-octadecatrienoic acid) |
| no configuration variants are populated | adddddddDDDDDDdddd (acyclic) | |||||
| Et | mva* | alk | 53 | 53 | *OCC23 | ethanol |
| Et | 53 | 53 | [CH3][CH2]O od | |||
| EtN | nsu* | 2092 | 1588 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
| EtN | 2092 | 1588 | [CH2](N)[CH2](O) on | |||
| Etg | di* | ol | 38 | 31 | hh22 | ethylene glycol |
| Etg | 38 | 31 | [CH2](O)[CH2](O) oo | |||
| Etg-al | di* | opn | 7 | 4 | oh12 | glycolaldehyde |
| Etg-al | 7 | 4 | [CH2](O)[CH]=O Ao | |||
| F | mva* | 24 | 7 | *F | fluorine | |
| F | 24 | 7 | [1FH] a | |||
| Fer | nsu* | 312 | 258 | *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O0100111103 | ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic) | |
| Fer | 312 | 258 | [CH]1=[CH][C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O DDxODDDDad | |||
| Fo | mva* | 306 | 187 | *OC=O | formic acid | |
| Fo | 306 | 187 | [CH](=O)O a | |||
| For | oct* | ald | 2 | 2 | ?dd22m_4*NC/2C12211333 | 4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine) |
| a-Forp | 2 | 2 | [CH3][C@@H](O1)[C@@H](N([CH3])[CH3])[CH2][CH2][C@@H](O)1 oddndddd | |||
| Fru | hex | ket | 679 | 484 | h?122h201112 | fructose (arabino-hex-2-ulose) |
| b-D-Fruf a-D-Fruf a-D-Frup b-D-Frup ?-D-Fru? ?-D-Fruf ?-?-Fru? b-?-Fruf ?-D-Frup | 604 25 18 11 9 7 3 1 1 | 410 24 18 11 9 7 3 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooodo[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooood[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooood3 variants possible; use an icon → o?oo??[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooodo6 variants possible; use an icon → o?oo??2 variants possible; use an icon → oooodo[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooood | |||
| Fuc | hex | ald | 3123 | 2523 | ?2112m111113 | 6-deoxygalactose (fucose) |
| a-L-Fucp b-D-Fucp a-D-Fucp a-?-Fucp b-L-Fucp ?-L-Fucp a-?-Fuc? a-L-Fuc? a-D-Fucf ?-L-Fuc? ?-?-Fuc? ?-?-Fucp b-D-Fucf ?-D-Fucp ?-D-Fuc? a-D-Fuc? b-L-Fuc? b-?-Fucp b-?-Fucf | 2126 428 162 74 73 60 44 34 32 26 21 19 7 5 4 3 2 2 1 | 1619 419 136 59 60 49 40 28 26 26 19 19 7 5 4 2 2 2 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd2 variants possible; use an icon → oooodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodd4 variants possible; use an icon → ?oo??d2 variants possible; use an icon → ?oo??d[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod3 variants possible; use an icon → ?oo??d4 variants possible; use an icon → ?oo??d2 variants possible; use an icon → oooodd[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd2 variants possible; use an icon → ?oo??d2 variants possible; use an icon → ?oo??d2 variants possible; use an icon → ?oo??d2 variants possible; use an icon → oooodd2 variants possible; use an icon → ooodod | |||
| Fuc-ol | hex | ol | 4 | 4 | h2112m211113 | 6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol) |
| L-Fuc-ol D-Fuc-ol | 3 1 | 3 1 | [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) oooood[CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooood | |||
| Fuc1N-ol | hex | ol | 2 | 2 | h2112m_1*N211113 | 1-amino-1,6-dideoxy-D-galactitol |
| ?-Fuc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooood | |||
| Fuc3N | hex | ald | 223 | 195 | ?2112m_3*N111113 | 3-amino-3,6-dideoxygalactose |
| a-D-Fucp3N b-D-Fucp3N ?-D-Fucp3N ?-?-Fucp3N a-?-Fucp3N a-L-Fucp3N b-L-Fucp3N ?-D-Fuc?3N | 131 70 5 5 5 4 2 1 | 106 69 5 4 4 4 2 1 | [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd2 variants possible; use an icon → oonodd2 variants possible; use an icon → oonodd[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd3 variants possible; use an icon → ?on??d | |||
| Fuc4N | hex | ald | 79 | 76 | ?2112m_4*N111113 | 4-amino-4,6-dideoxygalactose (thomosamine if D) |
| a-D-Fucp4N a-L-Fucp4N b-D-Fucp4N a-D-Fuc?4N b-?-Fucp4N ?-D-Fucp4N | 63 5 5 3 2 1 | 60 5 5 3 2 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ooondd[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d2 variants possible; use an icon → ooondd[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd | |||
| FucN | hex | ald | 749 | 675 | ?2112m_2*N111113 | 2-amino-2,6-dideoxygalactose |
| a-L-FucpN a-D-FucpN b-D-FucpN b-L-FucpN ?-L-FucpN ?-D-Fuc?N ?-D-FucpN a-D-Fuc?N b-L-FucfN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN | 461 149 94 13 7 5 5 4 4 2 1 1 1 1 1 | 393 145 94 11 7 5 5 4 4 2 1 1 1 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 onoodd3 variants possible; use an icon → ?no??d[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd2 variants possible; use an icon → ?no??d[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 onodod3 variants possible; use an icon → ?no??d[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 onodod[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodod2 variants possible; use an icon → onoodd2 variants possible; use an icon → ?no??d2 variants possible; use an icon → onoodd | |||
| FucN-ol | hex | ol | 14 | 14 | h2112m_2*N211113 | 2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively) |
| D-FucN-ol L-FucN-ol ?-FucN-ol | 8 5 1 | 8 5 1 | [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) onoood[CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) onoood2 variants possible; use an icon → onoood | |||
| FucN4N | hex | ald | 227 | 203 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
| b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N | 111 106 7 3 | 94 99 7 3 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd | |||
| Fucl | hex | ket | 0 | 0 | h?112m201113 | 6-deoxy-tagatose (fucolose when L) |
| no configuration variants are populated | oxoood (acyclic), oooodd (furanose) | |||||
| Fus | non* | ket | 5 | 5 | A?d12111m_5*N002111113 | fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) |
| b-Fusp | 5 | 5 | [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O aodondood | |||
| Gal | hex | ald | 20026 | 13097 | ?2112h111112 | galactose |
| b-D-Galp a-D-Galp b-D-Galf ?-D-Galp b-?-Galp a-D-Galf ?-?-Galp ?-D-Gal? b-D-Gal? b-?-Galf a-D-Gal? a-?-Galp ?-?-Gal? ?-D-Galf b-?-Gal? a-?-Gal? ?-?-Galf a-L-Galp a-?-Galf ?-L-Galp D-Gala | 9830 6231 2012 499 293 183 135 132 126 109 106 99 67 57 46 33 29 19 10 9 1 | 6531 4353 1070 284 114 144 51 127 93 53 51 58 42 44 24 10 18 15 8 6 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo2 variants possible; use an icon → oooodo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo2 variants possible; use an icon → oooodo3 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ooodoo2 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo6 variants possible; use an icon → ?oo??o[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodoo4 variants possible; use an icon → ?oo??o4 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ooodoo[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo2 variants possible; use an icon → ooodoo[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O Aooooo | |||
| Gal-ol | hex | ol | 103 | 103 | h2112h211112 | galactitol |
| D-Gal-ol ?-Gal-ol | 90 13 | 90 13 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo2 variants possible; use an icon → oooooo | |||
| Gal1N | hex | ald | 3 | 3 | ?2112h_1*N111112 | 1-amino-1-deoxygalactose (used for N-glycans) |
| b-D-Galp1N | 3 | 3 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo | |||
| Gal1S | hex | ald | 1 | 1 | ?2112m_1*S111112 | 1-thiogalactose (with C-SH bond) |
| b-D-Galp1S | 1 | 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](S)1 hooodo | |||
| Gal3F | hex | ald | 2 | 2 | ?2112h_3*F111112 | 3-deoxy-3-fluorogalactose |
| a-D-Galp3F | 2 | 2 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)1 ooxodo | |||
| Gal3N | hex | ald | 0 | 0 | ?2112h_3*N111112 | 3-amino-3-deoxygalactose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| Gal4N5N-onic | hex | opn | 1 | 1 | A2112h_4*N_5*N011112 | 4,5-diamino-4,5-dideoxygalactonic acid |
| L-Gal4N5N-onic | 1 | 1 | [CH2](O)[C@H](N)[C@@H](N)[C@@H](O)[C@H](O)[C](=O)O aoonno | |||
| GalA | hex | ald | 2122 | 1574 | ?2112A111110 | galacturonic acid |
| a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A b-?-GalpA ?-?-Gal?A ?-D-Gal?A b-L-GalpA | 1445 444 110 76 20 9 7 5 4 2 | 1078 396 28 37 16 5 5 4 4 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda2 variants possible; use an icon → ooooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda2 variants possible; use an icon → ooooda2 variants possible; use an icon → ?oo??a2 variants possible; use an icon → ooooda4 variants possible; use an icon → ?oo??a3 variants possible; use an icon → ?oo??a[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda | |||
| GalA-ol | hex | ol | 1 | 1 | h2112A211110 | galactitol uronic acid (same as galactonic acid with inverted D |
| ?-GalA-ol | 1 | 1 | 2 variants possible; use an icon → oooooa | |||
| GalN | hex | ald | 4388 | 3781 | ?2112h_2*N111112 | 2-amino-2-deoxygalactose |
| a-D-GalpN b-D-GalpN ?-D-GalpN D-GalaN ?-D-Gal?N b-D-GalfN b-?-GalpN a-?-GalpN a-D-Gal?N b-D-Gal?N ?-?-Gal?N a-D-GalfN b-?-Gal?N L-GalaN ?-?-GalpN b-?-GalfN a-?-Gal?N | 2131 1985 109 57 30 21 17 8 7 6 6 3 3 2 1 1 1 | 1827 1701 94 57 30 21 17 5 7 6 5 3 3 2 1 1 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O Anoooo3 variants possible; use an icon → ?no??o[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodoo2 variants possible; use an icon → onoodo2 variants possible; use an icon → onoodo2 variants possible; use an icon → ?no??o2 variants possible; use an icon → ?no??o6 variants possible; use an icon → ?no??o[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 onodoo4 variants possible; use an icon → ?no??o[CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O Anoooo2 variants possible; use an icon → onoodo2 variants possible; use an icon → onodoo4 variants possible; use an icon → ?no??o | |||
| GalN-ol | hex | ol | 18 | 18 | h2112h_2*N211112 | 2-amino-2-deoxygalactitol |
| D-GalN-ol ?-GalN-ol | 17 1 | 17 1 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo2 variants possible; use an icon → onoooo | |||
| GalN1N | hex | ald | 8 | 8 | ?2112h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) |
| b-D-GalpN1N ?-D-GalpN1N | 6 2 | 6 2 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo | |||
| GalN3N | hex | ald | 0 | 0 | ?2112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygalactose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| GalN3N4NA | hex | ald | 8 | 8 | ?2112A_2*N_3*N_4*N111110 | 2,3,4-triamino-2,3,4-trideoxygalacturonic acid |
| a-L-GalpN3N4NA | 8 | 8 | [C](=O)(O)[C@H](O1)[C@@H](N)[C@@H](N)[C@H](N)[C@H](O)1 onnnda | |||
| GalN3NA | hex | ald | 38 | 28 | ?2112A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxygalacturonic acid |
| a-L-GalpN3NA a-D-GalpN3NA b-L-GalpN3NA b-D-GalpN3NA a-?-GalpN3NA | 25 9 2 1 1 | 18 6 2 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda2 variants possible; use an icon → onnoda | |||
| GalNA | hex | ald | 526 | 394 | ?2112A_2*N111110 | 2-amino-2-deoxygalacturonic acid |
| a-D-GalpNA a-L-GalpNA b-D-GalpNA ?-D-GalpNA a-?-GalpNA b-L-GalpNA ?-?-GalpNA | 436 70 11 3 2 2 2 | 305 69 11 3 2 2 2 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda2 variants possible; use an icon → onooda[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda2 variants possible; use an icon → onooda | |||
| Gallic | nsu* | 224 | 135 | *7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O0100010 | 3,4,5-trihydroxybenzoic acid (gallic acid) | |
| Gallic | 224 | 135 | [CH]1=[C](O)[C](O)=[C](O)[CH]=[C]1[C](=O)O DDOOODa | |||
| Gar3N | hep* | ald | 3 | 3 | ?215h_3*NC/2C_4*C1110233 | 4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine) |
| b-Garp3N | 3 | 3 | [CH2](O1)[C@]([CH3])(O)[C@H](N[CH3])[C@@H](O)[C@@H](O)1 oonoddd | |||
| Gc | nsu* | lip | 109 | 85 | *1OCCO*2/3=O02 | glycolic acid (2-hydroxyacetic acid) |
| Gc | 109 | 85 | [CH2](O)[C](=O)O ao | |||
| Geddic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223 | geddic acid (tetratriacontanoic acid) |
| no configuration variants are populated | addddddddddddddddddddddddddddddddd (acyclic) | |||||
| Gent | nsu* | 8 | 8 | *7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O0011010 | 2,5-dihydroxybenzoic acid (gentisic acid) | |
| Gent | 8 | 8 | [CH]1=[C](O)[CH]=[CH][C](O)=[C]1[C](=O)O DODDODa | |||
| Glc | hex | ald | 36232 | 21320 | ?2122h111112 | glucose |
| b-D-Glcp a-D-Glcp ?-D-Glcp ?-D-Glc? b-?-Glcp ?-?-Glc? a-?-Glcp b-?-Glc? ?-?-Glcp a-D-Glc? b-D-Glc? a-?-Glc? b-D-Glcf a-L-Glcp a-D-Glcf b-L-Glcp ?-L-Glcp | 24673 9755 908 237 146 112 87 84 70 58 50 28 11 6 4 2 1 | 14601 5501 639 229 70 25 57 26 42 42 50 21 5 6 3 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo3 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo6 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo4 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo2 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ?oo??o4 variants possible; use an icon → ?oo??o[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo | |||
| Glc-ol | hex | ol | 155 | 154 | h2122h211112 | glucitol |
| D-Glc-ol ?-Glc-ol | 142 13 | 141 13 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo2 variants possible; use an icon → oooooo | |||
| Glc1N | hex | ald | 59 | 59 | ?2122h_1*N111112 | 1-amino-1-deoxyglucose (used for N-glycans) |
| b-D-Glcp1N ?-D-Glcp1N | 52 7 | 52 7 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 nooodo | |||
| Glc1N-ol | hex | ol | 2 | 2 | h2122h_1*N211112 | 1-amino-1-deoxyglucitol |
| ?-Glc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooooo | |||
| Glc1NA | hex | ald | 2 | 2 | ?2122A_1*N111110 | 1-amino-1-deoxyglucuronic acid (used for N-glycans) |
| b-D-Glcp1NA | 2 | 2 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 noooda | |||
| Glc1S | hex | ald | 67 | 67 | ?2122m_1*S111112 | 1-thioglucose (with C-SH bond) |
| b-D-Glcp1S ?-D-Glcp1S | 59 8 | 59 8 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1 hooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 hooodo | |||
| Glc3N | hex | ald | 6 | 6 | ?2122h_3*N111112 | 3-amino-3-deoxy-glucose (kanosamine when D) |
| a-D-Glcp3N | 6 | 6 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodo | |||
| Glc3N6N | hex | ald | 1 | 1 | ?2122h_3*N_6*N111112 | 3,6-diamino-3,6-dideoxyglucose |
| a-D-Glcp3N6N | 1 | 1 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodn | |||
| Glc3NA | hex | ald | 17 | 10 | ?2122A_3*N111110 | 3-amino-3-deoxyglucuronic acid |
| b-D-Glcp3NA | 17 | 10 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonoda | |||
| Glc6N | hex | ald | 4 | 4 | ?2122h_6*N111112 | 6-amino-6-deoxyglucose |
| a-D-Glcp6N b-D-Glcp6N | 3 1 | 3 1 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodn[CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodn | |||
| GlcA | hex | ald | 4050 | 3592 | ?2122A111110 | glucuronic acid |
| b-D-GlcpA a-D-GlcpA ?-D-GlcpA b-?-GlcpA b-D-Glc?A ?-?-GlcpA a-?-GlcpA ?-D-Glc?A ?-?-Glc?A b-?-Glc?A a-L-GlcpA D-GlcaA | 3114 761 77 45 14 10 10 7 6 3 2 1 | 2742 711 58 34 14 6 10 7 4 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda2 variants possible; use an icon → ooooda2 variants possible; use an icon → ?oo??a2 variants possible; use an icon → ooooda2 variants possible; use an icon → ooooda3 variants possible; use an icon → ?oo??a4 variants possible; use an icon → ?oo??a4 variants possible; use an icon → ?oo??a[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda[C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aooooa | |||
| GlcN | hex | ald | 15613 | 12252 | ?2122h_2*N111112 | 2-amino-2-deoxyglucose |
| b-D-GlcpN a-D-GlcpN ?-D-GlcpN ?-D-Glc?N b-D-Glc?N a-D-Glc?N b-?-GlcpN b-?-Glc?N ?-?-GlcpN a-?-GlcpN ?-?-Glc?N a-?-Glc?N a-L-GlcpN b-L-GlcpN b-?-GlcfN | 9636 4757 600 342 77 55 41 35 21 20 15 11 1 1 1 | 6919 4203 546 340 70 55 25 26 19 20 15 11 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo3 variants possible; use an icon → ?no??o2 variants possible; use an icon → ?no??o2 variants possible; use an icon → ?no??o2 variants possible; use an icon → onoodo4 variants possible; use an icon → ?no??o2 variants possible; use an icon → onoodo2 variants possible; use an icon → onoodo6 variants possible; use an icon → ?no??o4 variants possible; use an icon → ?no??o[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodo2 variants possible; use an icon → onodoo | |||
| GlcN-ol | hex | ol | 208 | 208 | h2122h_2*N211112 | 2-amino-2-deoxyglucitol |
| D-GlcN-ol ?-GlcN-ol | 206 2 | 206 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo2 variants possible; use an icon → onoooo | |||
| GlcN-onic | hex | opn | 29 | 29 | A2122h_2*N011112 | 2-amino-2-deoxygluconic acid |
| ?-GlcN-onic D-GlcN-onic | 24 5 | 24 5 | 2 variants possible; use an icon → anoooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O anoooo | |||
| GlcN1N | hex | ald | 294 | 294 | ?2122h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) |
| b-D-GlcpN1N ?-D-GlcpN1N ?-D-Glc?N1N b-D-Glc?N1N ?-?-Glc?N1N b-?-Glc?N1N a-D-GlcpN1N ?-?-GlcpN1N | 208 57 12 6 5 4 1 1 | 208 57 12 6 5 4 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo2 variants possible; use an icon → nno??o2 variants possible; use an icon → nno??o4 variants possible; use an icon → nno??o4 variants possible; use an icon → nno??o[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 nnoodo2 variants possible; use an icon → nnoodo | |||
| GlcN1N-ol | hex | ol | 2 | 2 | h2122h_1*N_2*N211112 | 1,2-diamino-1,2-dideoxyglucitol |
| D-GlcN1N-ol | 2 | 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](N) nnoooo | |||
| GlcN3N | hex | ald | 186 | 181 | ?2122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyglucose |
| b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N | 102 79 4 1 | 98 79 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnodo3 variants possible; use an icon → ?nn??o | |||
| GlcN3NA | hex | ald | 193 | 164 | ?2122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyglucuronic acid |
| b-D-GlcpN3NA a-D-GlcpN3NA ?-D-GlcpN3NA b-L-GlcpN3NA b-?-GlcpN3NA | 175 9 6 2 1 | 146 9 6 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnoda[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda2 variants possible; use an icon → onnoda | |||
| GlcN4NA | hex | ald | 2 | 2 | ?2122A_2*N_4*N111110 | 2,4-diamino-2,4-dideoxyglucuronic acid |
| b-?-GlcpN4NA b-D-GlcpN4NA | 1 1 | 1 1 | 2 variants possible; use an icon → ononda[C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 ononda | |||
| GlcN6N | hex | ald | 19 | 16 | ?2122h_2*N_6*N111112 | 2,6-diamino-2,6-dideoxyglucose |
| a-D-GlcpN6N | 19 | 16 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodn | |||
| GlcNA | hex | ald | 82 | 74 | ?2122A_2*N111110 | 2-amino-2-deoxyglucuronic acid |
| b-D-GlcpNA a-D-GlcpNA a-D-Glc?NA b-D-Glc?NA ?-D-GlcpNA b-L-GlcpNA ?-D-Glc?NA ?-?-Glc?NA | 44 32 1 1 1 1 1 1 | 36 32 1 1 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda2 variants possible; use an icon → ?no??a2 variants possible; use an icon → ?no??a[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda3 variants possible; use an icon → ?no??a4 variants possible; use an icon → ?no??a | |||
| Gln | nsu | pep | 40 | 39 | A2ddA_2*N_5*N01220 | glutamine |
| L-Gln ?-Gln D-Gln | 17 16 7 | 17 15 7 | [C](=O)(N)[CH2][CH2][C@H](N)[C](=O)O anddN [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O anddN[C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O anddN | |||
| gLnn | mva* | lip | 1 | 1 | *OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/022221121121122223 | (6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid) |
| gLnn | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdDDdDDddddd | |||
| Glt | nsu* | 0 | 0 | *OCCCCCO*/7=O/3=O02220 | glutaric acid (HOOC-CH2-CH2-CH2-COOH) | |
| no configuration variants are populated | addda (acyclic) | |||||
| Glu | nsu | pep | 216 | 177 | A2ddA_2*N01220 | glutamic acid |
| D-Glu ?-Glu L-Glu | 139 50 27 | 111 39 27 | [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O andda [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O andda[C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O andda | |||
| Gly | nsu* | pep | 193 | 163 | Ah_2*N02 | glycine |
| Gly | 193 | 163 | [CH2](N)[C](=O)O an | |||
| Glycyrrhetic | nsu* | 36 | 36 | @glycerrhetic~221012201001002201202223333330 | enoxolone | |
| Glycyrrhetic | 36 | 36 | [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([CH3])5[CH2][CH2][C@]([CH3])([C](=O)O)[CH2][C@H]5/[C]4=[CH]/[C](=O)[C@@H]3[C@]([CH3])21 ddodddddddxDDdddddddddddddddda | |||
| Gro | tri | ol | 1820 | 1484 | h2h212 | glycerol |
| ?-Gro D-Gro L-Gro S-Gro R-Gro | 1214 390 172 31 13 | 977 341 134 20 12 | [CH2](O)[CH](O)[CH2](O) ooo[CH2](O)[C@@H](O)[CH2](O) ooo[CH2](O)[C@H](O)[CH2](O) ooo[CH2](O)[C@@H](O)[CH2](O) ooo[CH2](O)[C@@H](O)[CH2](O) ooo | |||
| Gro-al | tri | opn | 32 | 32 | o2h112 | glyceraldehyde |
| ?-Gro-al L-Gro-al D-Gro-al | 28 2 2 | 28 2 2 | [CH2](O)[CH](O)[CH]=O Aoo[CH2](O)[C@H](O)[CH]=O Aoo[CH2](O)[C@@H](O)[CH]=O Aoo | |||
| GroA | nsu | lip | 96 | 92 | A2h012 | glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac |
| ?-GroA D-GroA L-GroA | 37 36 23 | 37 33 22 | [CH2](O)[CH](O)[C](=O)O aoo [CH2](O)[C@@H](O)[C](=O)O aoo[CH2](O)[C@H](O)[C](=O)O aoo | |||
| GroN | tri | ol | 57 | 52 | h2h_2*N212 | 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. |
| ?-GroN D-GroN L-GroN | 51 5 1 | 46 5 1 | [CH2](O)[CH](N)[CH2](O) ono[CH2](O)[C@@H](N)[CH2](O) ono[CH2](O)[C@H](N)[CH2](O) ono | |||
| Gul | hex | ald | 9 | 9 | ?2212h111112 | gulose |
| a-L-Gulp ?-D-Gulp a-D-Gulp b-L-Gulp | 5 2 1 1 | 5 2 1 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo | |||
| Gul-ol | hex | ol | 0 | 0 | h2212h211112 | gulitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Gul4N5N-onic | hex | opn | 3 | 3 | A2212h_4*N_5*N011112 | 4,5-diamino-4,5-dideoxygulonic acid |
| L-Gul4N5N-onic | 3 | 3 | [CH2](O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O aoonno | |||
| Gul4N5NA-onic | hex | opn | 1 | 1 | A2212A_4*N_5*N011110 | 4,5-diamino-4,5-dideoxygularic acid |
| L-Gul4N5NA-onic | 1 | 1 | [C](=O)(O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O aoonna | |||
| GulA | hex | ald | 88 | 73 | ?2212A111110 | guluronic acid |
| a-L-GulpA ?-L-Gul?A a-L-Gul?A b-D-GulpA b-L-GulpA | 76 6 3 2 1 | 62 6 2 2 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda3 variants possible; use an icon → ?oo??a2 variants possible; use an icon → ?oo??a[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooooda[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda | |||
| GulN | hex | ald | 3 | 3 | ?2212h_2*N111112 | 2-amino-2-deoxygulose |
| a-L-GulpN a-D-GulpN b-D-GulpN | 1 1 1 | 1 1 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo | |||
| GulN3N | hex | ald | 0 | 0 | ?2212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygulose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| GulN3NA | hex | ald | 40 | 39 | ?2212A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyguluronic acid |
| a-L-GulpN3NA ?-L-GulpN3NA b-D-GulpN3NA | 36 2 2 | 35 2 2 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 onnoda | |||
| GulNA | hex | ald | 45 | 41 | ?2212A_2*N111110 | 2-amino-2-deoxyguluronic acid |
| a-L-GulpNA b-L-GulpNA | 44 1 | 40 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda | |||
| Ham | hex | ald | 5 | 5 | ?262h_2*CO101122 | 2-C-(hydroxymethyl)ribose (hamamelose) |
| a-?-Hamf b-?-Hamf ?-D-Hamf | 2 2 1 | 2 2 1 | 2 variants possible; use an icon → ooodoo2 variants possible; use an icon → ooodoo[CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1 ooodoo | |||
| Hcy | nsu | pep | 7 | 7 | A2dh_2*N_4*S0122 | homocysteine |
| L-Hcy | 7 | 7 | [CH2](S)[CH2][C@H](N)[C](=O)O andh | |||
| Hederagenin | nsu* | 138 | 138 | @hederagenin~221012201021002201202223333033 | hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg | |
| Hederagenin | 138 | 138 | CC1(C)CC[C@]2([C](O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)([CH2]O)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 ddoddddddddDDdddddddddoddddadd | |||
| Hep | hep | sug | 130 | 68 | alias: heptose | |
| a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp | 59 42 20 4 3 2 | 30 23 11 1 1 2 | ?????????????????????????????????????????? | |||
| HEP | hep* | sug | 35 | 25 | QQQQQQQ | superclass: heptose |
| HEP | 35 | 25 | <ANY> | |||
| HEX | hex* | sug | 24 | 10 | QQQQQQ | superclass: hexose |
| HEX | 24 | 10 | <ANY> | |||
| Hex | hex | sug | 26 | 15 | alias: hexose | |
| ?-?-Hexp a-D-Hexp ?-D-Hex a-?-Hexp ?-?-Hex | 16 3 3 2 2 | 8 2 1 2 2 | ?????????????????????????????? | |||
| Hico | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222223 | henicosanoic acid |
| Hico | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddd | |||
| His | nsu | pep | 24 | 24 | A2d_2*N_3*C(C^ZCNC^ZN$3)012011 | histidine |
| ?-His L-His | 12 12 | 12 12 | [CH2]([C]1=[CH]N[CH]=N1)[CH](N)[C](=O)O andxxx [CH2]([C]1=[CH]N[CH]=N1)[C@H](N)[C](=O)O andxxx | |||
| Hm | nsu* | 18 | 2 | *OCO*2 | hydroxymethyl substituent (formic acetal | |
| Hm | 18 | 2 | O[CH2]O A | |||
| Hp | mva* | alk | 0 | 0 | *OCCCCCCC2222223 | heptanol |
| no configuration variants are populated | odddddd (acyclic) | |||||
| Hpo | mva* | lip | 1 | 1 | *OCCCCCCC/3=O0222223 | heptanoic acid |
| Hpo | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddd | |||
| HSer | nsu | pep | 4 | 4 | A2dh_2*N0122 | homoserine |
| D-HSer | 4 | 4 | [CH2](O)[CH2][C@@H](N)[C](=O)O ando | |||
| Hx | mva* | alk | 11 | 11 | *OCCCCCC222223 | hexanol |
| Hx | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd | |||
| Hxo | mva* | lip | 65 | 43 | *OCCCCCC/3=O022223 | hexanoic acid |
| Hxo | 65 | 43 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd | |||
| Hyp | nsu | pep | 43 | 15 | A2dxh_2-5*N*01212 | hydroxyproline (two isomers) |
| ?-Hyp L-Hyp | 30 13 | 12 3 | [CH2]1[CH](O)[CH2][CH](N1)[C](=O)(O) andox [CH2]1[CH](O)[CH2][C@H](N1)[C](=O)(O) andox | |||
| iBut | mva* | lip | 59 | 38 | *OCCC/4C/3=O0133 | isobutyric acid |
| iBut | 59 | 38 | [CH3][CH]([CH3])[C](=O)O addd | |||
| iC13 | mva* | lip | 4 | 3 | *OCCCCCCCCCCCC/13C/3=O0222222222133 | iso-tridecanoic acid |
| iC13 | 4 | 3 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
| iC15 | mva* | lip | 24 | 24 | *OCCCCCCCCCCCCCC/15C/3=O022222222222133 | iso-pentadecanoic acid |
| iC15 | 24 | 24 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| Ido | hex | ald | 3 | 3 | ?1212h111112 | idose |
| a-D-Idop a-L-Idop | 2 1 | 2 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo | |||
| Ido-ol | hex | ol | 1 | 1 | h1212h211112 | iditol |
| D-Ido-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) oooooo | |||
| IdoA | hex | ald | 25 | 25 | ?1212A111110 | iduronic acid |
| a-L-IdopA ?-?-Ido?A a-?-IdopA a-D-IdopA ?-?-IdopA | 20 2 1 1 1 | 20 2 1 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda4 variants possible; use an icon → ?oo??a2 variants possible; use an icon → ooooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda2 variants possible; use an icon → ooooda | |||
| IdoN | hex | ald | 2 | 2 | ?1212h_2*N111112 | 2-amino-2-deoxyidose |
| b-L-IdopN | 2 | 2 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo | |||
| IdoN3N | hex | ald | 0 | 0 | ?1212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyidose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| IdoN6N | hex | ald | 6 | 6 | ?1212h_2*N_6*N111112 | 2,6-diamino-2,6-dideoxyidose |
| b-L-IdopN6N | 6 | 6 | [CH2](N)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodn | |||
| iGln | nsu | pep | 15 | 12 | Add2A_4*N_5*N02210 | isoglutamine |
| D-iGln ?-iGln | 13 2 | 10 2 | [C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O addnn [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O addnn | |||
| Ile | nsu | pep | 17 | 15 | A2ddm_2*N_3*C011233 | isoleucine |
| ?-Ile L-Ile D-Ile | 9 6 2 | 7 6 2 | 2 variants possible; use an icon → andddd [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O andddd[CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O andddd | |||
| iMur | non* | ald | 2 | 2 | ?2122h_2*N_3*OC^SCO/4=O/3C111112103 | 2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid) |
| b-iMurp | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 onxododad | |||
| INO | nsu* | 143 | 141 | QQQQQQ | superclass: any inositol | |
| INO | 143 | 141 | <ANY> | |||
| iPam | mva* | lip | 20 | 14 | *OCCCCCCCCCCCCCCC/16C/3=O0222222222222133 | isopalmitic acid |
| iPam | 20 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| iPr | mva* | alk | 3 | 3 | *OCC/3C133 | isopropanol |
| iPr | 3 | 3 | [CH]([CH3])([CH3])O odd | |||
| Iva | nsu | pep | 9 | 4 | A2dm_2*N_2*C00233 | isovaline (a-methyl-aminobutyric acid) |
| D-Iva L-Iva | 5 4 | 2 2 | [CH3][CH2][C]([CH3])(N)[C](=O)O anddd [CH3][CH2][C]([CH3])(N)[C](=O)O anddd | |||
| iVl | mva* | lip | 19 | 19 | *OCCCC/5C/3=O02133 | isovaleric acid |
| iVl | 19 | 19 | [CH3][CH]([CH3])[CH2][C](=O)O adddd | |||
| iYer | oct* | ald | 9 | 9 | ?2d12m_4*1C^RC/2O*211201313 | 3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B) |
| a-iYerp b-iYerp | 6 3 | 6 3 | [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodxddod[CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod | |||
| Jal | nsu* | lip | 68 | 65 | *1OCCCCCCCCCCC^SCCCCC/13O*11/3=O0222222222122223 | jalapinolic acid (11S-hydroxy-hexadecanoic acid) |
| Jal | 68 | 65 | [CH3][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddoddddd | |||
| Kaempferol | nsu* | 272 | 272 | @kaempferol~0000010100011011 | 3,5,7,4'-tetrahydroxyflavone (atom 1 is O) | |
| Kaempferol | 272 | 272 | O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDDODD | |||
| Kdn | non* | ket | 83 | 83 | A?d21122h002111112 | ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Kdnp b-Kdnp b-Kdn? ?-Kdnp ?-Kdn? | 52 25 4 1 1 | 52 25 4 1 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodoodooo2 variants possible; use an icon → a?do??ooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodoodooo3 variants possible; use an icon → a?do??ooo | |||
| Kdo | oct* | ket | 4603 | 3196 | A?d1122h00211112 | ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) |
| a-Kdop ?-Kdo? a-Kdo? ?-Kdop b-Kdop b-Kdo? ?-Kdof b-Kdof a-Kdof | 3233 653 303 277 95 28 9 4 1 | 1971 639 260 209 88 15 9 4 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodoo3 variants possible; use an icon → a?do??oo2 variants possible; use an icon → a?do??oo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodoodoo2 variants possible; use an icon → a?do??oo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) aododooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) aododooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aododooo | |||
| Kdo-ol | oct* | ol | 13 | 13 | Axd1122h01211212 | 3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers) |
| Kdo-ol | 13 | 13 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][CH](O)[C](=O)(O) aodooooo | |||
| Kdo8N | oct* | ket | 24 | 24 | A?d1122h_8*N00211112 | 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid |
| a-Kdop8N a-Kdo?8N ?-Kdop8N ?-Kdo?8N | 20 2 1 1 | 20 2 1 1 | [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodon2 variants possible; use an icon → a?do??on[CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodon3 variants possible; use an icon → a?do??on | |||
| Ko | oct* | ket | 188 | 188 | A?11122h00111112 | ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) |
| a-Kop ?-Kop a-Ko? ?-Ko? | 175 6 5 2 | 175 6 5 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aoooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) aoooodoo2 variants possible; use an icon → a?oo??oo3 variants possible; use an icon → a?oo??oo | |||
| Lac | nsu | lip | 253 | 249 | *1OCC^XO*2/4C/3=O013 | lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac |
| R-Lac S-Lac ?-Lac | 99 89 65 | 98 88 63 | [CH3][C@@H](O)[C](=O)O aod [CH3][C@H](O)[C](=O)O aod[CH3][CH](O)[C](=O)O aod | |||
| Lacceroic | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222223 | lacceroic acid (dotriacontanoic acid) |
| Lacceroic | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddddddd | |||
| Lau | mva* | lip | 626 | 503 | *OCCCCCCCCCCCC/3=O022222222223 | lauric acid (dodecanoic acid) |
| Lau | 626 | 503 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddd | |||
| LD3,9dtalNon5N7N-ulosonic | non* | ket | 3 | 3 | A?d11121m_5*N_7*N002111113 | 4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic |
| ?-LD3,9dtalNonp5N7N-ulosonic a-LD3,9dtalNonp5N7N-ulosonic b-LD3,9dtalNonp5N7N-ulosonic | 1 1 1 | 1 1 1 | [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod | |||
| LDglcHep | hep* | ald | 4 | 4 | ?21221h1111112 | L-glycero-D-gluco-heptose |
| ?-LDglcHep? b-LDglcHepp | 2 2 | 2 2 | 3 variants possible; use an icon → ?oo??oo[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo | |||
| LDglcOct-3-ulo | oct* | ket | 1 | 1 | h2?1221h21011112 | L-glycero-D-gluco-3-octulose (3-8 pyranose cycle) |
| a-LDglcOctp-3-ulo | 1 | 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[C@@H](O)[CH2](O) oooooodo | |||
| LDHEP | hep* | sug | 0 | 0 | QQQQ21Q | superclass: LD-heptose |
| no configuration variants are populated | ||||||
| LDHep | hep* | sug | 4 | 3 | alias: LD-heptose | |
| a-LDHepp | 4 | 3 | ??????? | |||
| LDidoHep | hep* | ald | 5 | 5 | ?12121h1111112 | L-glycero-D-ido-heptose |
| a-LDidoHepp | 5 | 5 | [CH2](O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo | |||
| LDmanHep | hep* | ald | 6204 | 2440 | ?11221h1111112 | L-glycero-D-manno-heptose |
| a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 6030 74 49 32 19 | 2317 43 31 30 19 | [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo2 variants possible; use an icon → ?oo??oo3 variants possible; use an icon → ?oo??oo[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo | |||
| LDmanHep-ol | hep* | ol | 0 | 0 | h11221h2111112 | L-glycero-D-manno-heptitol |
| no configuration variants are populated | ooooooo (acyclic) | |||||
| Leg | non* | ket | 102 | 101 | A?d21122m_5*N_7*N002111113 | legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Legp b-Legp b-Leg? ?-Legp ?-Leg? a-Leg? | 73 13 5 5 4 2 | 72 13 5 5 4 2 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod2 variants possible; use an icon → a?don?nod[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod | |||
| Leg8N | non* | ket | 1 | 1 | A?d21122m_5*N_7*N_8*N002111113 | 8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic) |
| ?-Leg?8N | 1 | 1 | 2 variants possible; use an icon → a?don?nnd | |||
| Leu | nsu | pep | 25 | 21 | A2ddm_2*N_4*C012133 | leucine |
| ?-Leu L-Leu D-Leu | 13 8 4 | 13 6 2 | [CH3][CH]([CH3])[CH2][CH](N)[C](=O)O andddd [CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O andddd[CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O andddd | |||
| Lig | mva* | lip | 40 | 40 | *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222223 | lignoceric acid (tetracosanoic acid) |
| Lig | 40 | 40 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddd | |||
| Lin | mva* | lip | 39 | 27 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/022222221121122223 | linoleic acid (cis,cis-9,12-octadecadienoic acid) |
| Lin | 39 | 27 | [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDddddd | |||
| Lincose1SMe6N | non* | ald | 0 | 0 | a211222m_1*SC_6*N111111133 | 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide) |
| no configuration variants are populated | hooodnodd (pyranose), hoodonodd (furanose) | |||||
| LIP | nsu* | lip | 1460 | 837 | A | superclass: lipid residue |
| LIP | 1460 | 837 | <ANY> | |||
| LL3,9dglcNon5N7N-ulosonic | non* | ket | 1 | 1 | A?d12111m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid |
| ?-LL3,9dglcNonp5N7N-ulosonic | 1 | 1 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod | |||
| LLmanHep | hep* | ald | 57 | 12 | ?22111h1111112 | L-glycero-L-manno-heptose |
| a-LLmanHepp | 57 | 12 | [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodoo | |||
| Luteolin | nsu* | 69 | 69 | @luteolin~0010010100010011 | 5,7,3',4'-tetrahydroxyflavone (atom 1 is O) | |
| Luteolin | 69 | 69 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=C[C](O)=[C](O)C=C3 .DDxODODDDDDOODD | |||
| Lys | nsu | pep | 216 | 174 | A2dddh_2*N_6*N012222 | lysine |
| L-Lys ?-Lys D-Lys | 161 51 4 | 134 39 1 | [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddn [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O andddn[CH2](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O andddn | |||
| Lyx | pen | ald | 24 | 20 | ?112h11112 | lyxose |
| a-D-Lyxp b-D-Lyxp a-L-Lyxp ?-L-Lyxp | 11 8 4 1 | 10 5 4 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooood[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooood[CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood[CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooood | |||
| Lyx-ol | pen | ol | 8 | 8 | h112h21112 | lyxitol |
| D-Lyx-ol | 8 | 8 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooo | |||
| Lyx3CHm | hex | ald | 1 | 1 | ?152h_3*CO110122 | 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose) |
| ?-L-Lyx?3CHm | 1 | 1 | 3 variants possible; use an icon → ?oo??o | |||
| LyxN2CMe-onic | hex | opn | 0 | 0 | A512h_2*N_2*C001123 | 2-amino-2-deoxy-2-C-methyllyxonic acid |
| no configuration variants are populated | anoood (acyclic) | |||||
| Mal | nsu* | 123 | 122 | *OCCCO*/5=O/3=O020 | malonic acid (HOOC-CH2-COOH) | |
| Mal | 123 | 122 | [C](=O)(O)[CH2][C](=O)(O) ada | |||
| Man | hex | ald | 26710 | 9514 | ?1122h111112 | mannose |
| a-D-Manp b-D-Manp a-?-Manp ?-D-Manp a-?-Man? ?-D-Man? b-?-Manp a-D-Man? a-L-Manp ?-?-Manp ?-?-Man? b-?-Man? b-D-Man? a-L-Man? b-D-Manf b-L-Manp a-D-Manf ?-L-Man? ?-L-Manp a-?-Manf b-?-Manf | 20068 4327 753 607 238 177 144 127 96 49 33 29 19 15 10 8 4 3 1 1 1 | 5243 3002 238 387 54 176 118 83 89 41 18 19 19 3 6 8 4 3 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo2 variants possible; use an icon → oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodo4 variants possible; use an icon → ?oo??o3 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo2 variants possible; use an icon → ?oo??o[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo2 variants possible; use an icon → oooodo4 variants possible; use an icon → ?oo??o4 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ?oo??o[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ooodoo3 variants possible; use an icon → ?oo??o[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo2 variants possible; use an icon → ooodoo2 variants possible; use an icon → ooodoo | |||
| Man-ol | hex | ol | 175 | 169 | h1122h211112 | mannitol |
| D-Man-ol ?-Man-ol L-Man-ol | 144 29 2 | 140 27 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooooo2 variants possible; use an icon → oooooo[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooooo | |||
| Man-onic | hex | opn | 16 | 16 | A1122h011112 | mannonic acid |
| D-Man-onic | 16 | 16 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O aooooo | |||
| Man1N | hex | ald | 34 | 34 | ?1122h_1*N111112 | 1-amino-1-deoxymannose |
| a-D-Manp1N ?-D-Manp1N b-?-Manp1N b-D-Manp1N b-D-Man?1N | 15 12 3 3 1 | 15 12 3 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1 nooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 nooodo2 variants possible; use an icon → nooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 nooodo2 variants possible; use an icon → noo??o | |||
| Man3CMe | hep | ald | 4 | 3 | ?1522h_3*C1101123 | 3-C-methylmannose |
| a-D-Manp3CMe | 4 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@@H](O)1 oooodod | |||
| Man3N | hex | ald | 2 | 2 | ?1122h_3*N111112 | 3-amino-3-deoxymannose |
| a-D-Manp3N | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@@H](O)1 oonodo | |||
| Man4N | hex | ald | 6 | 4 | ?1122h_4*N111112 | 4-amino-4-deoxymannose |
| a-D-Manp4N | 6 | 4 | [CH2](O)[C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ooondo | |||
| ManA | hex | ald | 114 | 76 | ?1122A111110 | mannuronic acid |
| b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA | 106 4 1 1 1 1 | 70 2 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ooooda3 variants possible; use an icon → ?oo??a[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda2 variants possible; use an icon → ?oo??a[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooooda | |||
| ManN | hex | ald | 442 | 337 | ?1122h_2*N111112 | 2-amino-2-deoxymannose |
| b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN | 287 110 28 16 1 | 232 81 7 16 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodo2 variants possible; use an icon → onoodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onoodo2 variants possible; use an icon → onoodo | |||
| ManN3N | hex | ald | 0 | 0 | ?1122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxymannose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| ManN3NA | hex | ald | 221 | 154 | ?1122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxymannuronic acid |
| b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA | 217 2 1 1 | 150 2 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1 onnoda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda2 variants possible; use an icon → onnoda | |||
| ManNA | hex | ald | 187 | 162 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
| b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 176 4 3 2 2 | 153 3 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda2 variants possible; use an icon → ?no??a2 variants possible; use an icon → onooda | |||
| Mar | mva* | lip | 38 | 24 | *OCCCCCCCCCCCCCCCCC/3=O02222222222222223 | margaric acid (heptadecanoic acid) |
| Mar | 38 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd | |||
| mCoum | nsu* | 3 | 3 | *9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O010111110 | m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic) | |
| mCoum | 3 | 3 | [CH]1=[CH][CH]=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O DDODDDDDa | |||
| Me | mva* | alk | 6490 | 3689 | *OC3 | methanol |
| Me | 6490 | 3689 | [CH3]O o | |||
| Mel | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222223 | melissic acid (triacontanoic acid) |
| Mel | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddddd | |||
| Menthiafolic | nsu | 81 | 57 | @menthiafolic~0012201233 | menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6 | |
| S-Menthiafolic R-Menthiafolic ?-Menthiafolic | 58 16 7 | 37 14 6 | [CH2]=[CH][C@@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd [CH2]=[CH][C@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd[CH2]=[CH][C]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd | |||
| Met | nsu | pep | 3 | 3 | A2dh_2*N_4*SC01223 | methionine |
| ?-Met | 3 | 3 | [CH2](S[CH3])[CH2][CH](N)[C](=O)O andxx | |||
| Mon | mva* | lip | 8 | 8 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222223 | montanic acid (octacosanoic acid) |
| Mon | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddd | |||
| mPmN2 | nsu* | pep | 61 | 51 | A2ddd1A_2*N_6*N0122210 | meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
| mPmN2 | 61 | 51 | [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddna | |||
| mucoIno | nsu* | ino | 0 | 0 | 112112111111 | muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Mur | non* | ald | 230 | 198 | ?2122h_2*N_3*OC^RCO/4=O/3C111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) |
| b-Murp a-Murp ?-Mur? ?-Murp b-Mur? Mura a-Mur? | 87 78 30 24 5 4 2 | 63 78 26 20 5 4 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 onxododad[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 onxododad3 variants possible; use an icon → ?nx??odad[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 onxododad2 variants possible; use an icon → ?nx??odad[CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O Anxooodad2 variants possible; use an icon → ?nx??odad | |||
| Mur-lactam | non* | ald | 18 | 13 | ?2122h_2*N_3*OC^RCO/4=O/3C_2-8111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam) |
| b-Murp-lactam | 18 | 13 | [CH3][C@H]1O[C@H]2[C@H](O)[C@@H]([CH2]O)O[C@@H](O)[C@@H]2N[C]1=O onxododad | |||
| Mur-ol | non* | ol | 7 | 7 | h2122h_2*N_3*OC^RCO/4=O/3C211112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol) |
| Mur-ol | 7 | 7 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH2](O) onxoooxad | |||
| MVA | mva* | 0 | 0 | superclass: any monovalent residue | ||
| no configuration variants are populated | ||||||
| Myc | oct* | ald | 0 | 0 | ?2122m_3*NC/2C11111333 | 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose) |
| no configuration variants are populated | Aonooddd (acyclic), oonodddd (pyranose), ooododdd (furanose) | |||||
| Mycolic | nsu* | lip | 65 | 21 | *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223 | corynomycolic acid (C32) |
| Mycolic | 65 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O adoddddddddddddddddddddddddddddd | |||
| myoIno | nsu* | ino | 550 | 547 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] |
| myoIno | 550 | 547 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo | |||
| myoIno1N3N | nsu* | ino | 5 | 5 | 111212_1*N_3*N111111 | 1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine) |
| myoIno1N3N | 5 | 5 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](N)[C@H](O)[C@H](N)1 nonooo | |||
| myoIno2N | nsu* | ino | 2 | 2 | 111212_2*N111111 | 2-deoxy-2-amino-myo-inositol |
| myoIno2N | 2 | 2 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoooo | |||
| Myr | mva* | lip | 592 | 483 | *OCCCCCCCCCCCCCC/3=O02222222222223 | myristic acid (tetradecanoic acid) |
| Myr | 592 | 483 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddd | |||
| Myricetin | nsu* | 44 | 44 | @myricetin~0000010100010001 | 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O) | |
| Myricetin | 44 | 44 | O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOOOD | |||
| neoIno | nsu* | ino | 0 | 0 | 111222111111 | neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Ner | mva* | lip | 9 | 9 | *OCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O022222222222221122222223 | nervonic acid (cis-15-tetracosenoic acid) |
| Ner | 9 | 9 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddDDdddddddd | |||
| Neu | non* | ket | 1110 | 815 | A?d21122h_5*N002111112 | neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Neup a-Neu? ?-Neup b-Neup ?-Neu? b-Neu? | 1062 18 14 11 4 1 | 772 14 13 11 4 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?ooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondooo2 variants possible; use an icon → a?don?ooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?ooo | |||
| NFo | mva* | 1 | 1 | *NC=O | formamide (used e.g. in NFo(1-6)aDGalpA) | |
| NFo | 1 | 1 | [CH](=O)N n | |||
| NH2 | mva* | 310 | 213 | *N | ammonia | |
| NH2 | 310 | 213 | [1NH3] n | |||
| Nle | nsu | pep | 0 | 0 | A2dddm_2*N012223 | norleucine |
| no configuration variants are populated | andddd (acyclic) | |||||
| Nn | mva* | alk | 15 | 15 | *OCCCCCCCCC222222223 | nonanol |
| Nn | 15 | 15 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddd | |||
| Nno | mva* | lip | 9 | 6 | *OCCCCCCCCC/3=O022222223 | pelargonic acid (nonanoic acid) |
| Nno | 9 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddd | |||
| NON | non* | sug | 0 | 0 | QQQQQQQQQ | superclass: nonose |
| no configuration variants are populated | ||||||
| Non | non | sug | 0 | 0 | alias: nonose | |
| no configuration variants are populated | ????????? (acyclic), ????????? (pyranose), ????????? (furanose) | |||||
| nucA | nsu* | 58 | 45 | a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1111210001 | adenosine (A, bDRibf + 6-aminopurine) | |
| nucA | 58 | 45 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xoodoDDDND | |||
| nucC | nsu* | 64 | 54 | a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O111120011 | cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) | |
| nucC | 64 | 54 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1 xoodoxNDD | |||
| nucdA | nsu* | 14 | 7 | ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1211210001 | deoxyadenosine (dA, bD2dRibf + 6-aminopurine) | |
| nucdA | 14 | 7 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xdodoDDDND | |||
| nucdC | nsu* | 14 | 6 | ad22h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O121120011 | deoxycytidine (dC, bD2dRibf + 4-amino-1H-pyrimidine-2-one) | |
| nucdC | 14 | 6 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1 xdodoxNDD | |||
| nucdG | nsu* | 21 | 14 | ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1211200001 | deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) | |
| nucdG | 21 | 14 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xdodoNDDND | |||
| nucdT | nsu* | 84 | 59 | ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013 | deoxythymidine (dT, bD2dRibf + 5-methyluracil) | |
| nucdT | 84 | 59 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xdodoNNDDd | |||
| nucdU | nsu* | 3 | 3 | ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O121120011 | deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) | |
| nucdU | 3 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xdodoxNDD | |||
| nucG | nsu* | 66 | 56 | a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1111200001 | guanosine (G, bDRibf + 2-amino-6-hydroxypurine) | |
| nucG | 66 | 56 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xoodoNDDND | |||
| nucT | nsu* | 31 | 21 | a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013 | thymidine (T, bDRibf + 5-methyluracil) | |
| nucT | 31 | 21 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xoodoNNDDd | |||
| nucU | nsu* | 140 | 134 | a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O111120011 | uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) | |
| nucU | 140 | 134 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xoodoxNDD | |||
| Nva | nsu | pep | 0 | 0 | A2ddm_2*N01223 | norvaline |
| no configuration variants are populated | anddd (acyclic) | |||||
| Oc | mva* | alk | 29 | 29 | *OCCCCCCCC22222223 | octanol |
| Oc | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddd | |||
| Oco | mva* | lip | 79 | 60 | *OCCCCCCCC/3=O02222223 | octanoic acid |
| Oco | 79 | 60 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd | |||
| oCoum | nsu* | 5 | 5 | *9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O001111110 | o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic) | |
| oCoum | 5 | 5 | [CH]1=[CH][CH]=[CH][C](O)=[C]1/[CH]=[CH]/[C](=O)O DODDDDDDa | |||
| Oct | oct | sug | 0 | 0 | alias: octose | |
| no configuration variants are populated | ???????? (acyclic), ???????? (pyranose), ???????? (furanose) | |||||
| OCT | oct* | sug | 0 | 0 | QQQQQQQQ | superclass: octose |
| no configuration variants are populated | ||||||
| Ole | mva* | lip | 119 | 99 | *OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223 | oleic acid (cis-9-octadecenoic acid) |
| Ole | 119 | 99 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd | |||
| Oleanolic | nsu* | 419 | 419 | @oleanolic~221012201021002201202233333033 | oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid) | |
| Oleanolic | 419 | 419 | [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21 ddoddddddddDDddddddddddddddadd | |||
| Oli | hex | ald | 388 | 267 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
| b-D-Olip b-?-Olip a-L-Olip a-D-Olip ?-D-Oli? a-?-Olip ?-D-Olip | 314 39 20 11 2 1 1 | 211 22 19 11 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd2 variants possible; use an icon → odoodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd3 variants possible; use an icon → ?do??d2 variants possible; use an icon → odoodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 odoodd | |||
| Oli3N | hex | ald | 13 | 7 | ?d121m_3*N121113 | 3-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L) |
| b-D-Olip3N b-L-Olip3N | 7 6 | 4 3 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[CH2][C@H](O)1 odnodd[CH3][C@H](O1)[C@H](O)[C@@H](N)[CH2][C@@H](O)1 odnodd | |||
| Oli4N | hex | ald | 2 | 2 | ?d122m_4*N121113 | 4-amino-2,4,6-trideoxy-arabino-hexose |
| a-D-Olip4N | 2 | 2 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@H](O)1 odondd | |||
| Orn | nsu | pep | 5 | 4 | A2ddh_2*N_5*N01222 | ornithine |
| L-Orn D-Orn | 3 2 | 3 1 | [CH2](N)[CH2][CH2][C@H](N)[C](=O)O anddn [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O anddn | |||
| Ors | nsu* | 49 | 38 | @orsellinic~00101003 | 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7 | |
| Ors | 49 | 38 | [C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O DODODDad | |||
| P | nsu* | 11681 | 6345 | *OPO*/3O/3=O | phosphoric acid | |
| P | 11681 | 6345 | [1P](O)(O)(O)=O a | |||
| Pam | mva* | lip | 644 | 541 | *OCCCCCCCCCCCCCCCC/3=O0222222222222223 | palmitic acid (hexadecanoic acid) |
| Pam | 644 | 541 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| Par | hex* | ald | 72 | 67 | ?2d22m112113 | 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll |
| a-Parp b-Parf b-Parp a-Parf ?-Par? a-Par? ?-Parp | 44 11 9 3 2 2 1 | 39 11 9 3 2 2 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1 oododd[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 ooddod2 variants possible; use an icon → ?od??d2 variants possible; use an icon → ?od??d[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 oododd | |||
| Pau4CHe | oct | ald | 23 | 23 | ?d112m_4*1CC/2O*212101313 | 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) |
| a-L-Paup4CHe | 23 | 23 | [CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O odooddod | |||
| pCoum | nsu* | 309 | 263 | *9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O011011110 | p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic) | |
| pCoum | 309 | 263 | [CH]1=[CH][C](O)=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O DDDODDDDa | |||
| Pe | mva* | alk | 2 | 2 | *OCCCCC22223 | pentanol |
| Pe | 2 | 2 | [CH3][CH2][CH2][CH2][CH2]O odddd | |||
| Pen | pen | sug | 0 | 0 | alias: pentose | |
| no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
| PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
| no configuration variants are populated | ||||||
| PEP | nsu* | pep | 105 | 55 | AC_2*N | superclass: aminoacid |
| PEP | 105 | 55 | <ANY> | |||
| Ph | mva* | 64 | 61 | *O(CC^ZCC^ZCC^Z$3)011111 | phenol | |
| Ph | 64 | 61 | [CH]1=[CH][CH]=[CH][CH]=[C]1(O) ODDDDD | |||
| phCer-ol | nsu* | 1 | 1 | @phthioceranol222222222222222221212222112333 | phthioceranol | |
| phCer-ol | 1 | 1 | [CH3][CH2][CH]([CH3])[CH](O[CH3])[CH2][CH2][CH2][CH2][CH](O)[CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddddddddddododddddodddo | |||
| Phe | nsu | pep | 79 | 75 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111 | phenylalanine |
| D-Phe ?-Phe L-Phe | 43 25 11 | 43 21 11 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDDDD [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDDDD[CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDDDD | |||
| PhNO2 | mva* | 5 | 5 | *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O011011 | @paranitrolhenol~ | |
| PhNO2 | 5 | 5 | [CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O) ODDxDD | |||
| phSph | nsu* | sph | 22 | 22 | *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 | any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) |
| phSph | 22 | 22 | <ANY> | |||
| phSphC16 | nsu* | sph | 1 | 1 | *1OCC^SC^SC^RCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222223 | hexadecaphytosphingosine |
| phSphC16 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddd | |||
| phSphC18 | nsu* | sph | 209 | 209 | *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2211122222222222223 | phytosphingosine |
| phSphC18 | 209 | 209 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddd | |||
| phSphC20 | nsu* | sph | 14 | 14 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*221112222222222222223 | icosaphytosphingosine |
| phSphC20 | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddddd | |||
| phSphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223 | phytosphingosine C22 |
| no configuration variants are populated | onoodddddddddddddddddd (acyclic) | |||||
| Phthi | mva* | lip | 12 | 3 | *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O001121222222222222222223333 | +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid) |
| Phthi | 12 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O aDDdddddddddddddddddddddddd | |||
| Phyt | mva* | alk | 85 | 54 | *OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C22122212221222133333 | phytanol (3,7,11,15-tetramethyl-hexadecanol) |
| Phyt | 85 | 54 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O) oddddddddddddddddddd | |||
| Ply | nsu | pep | 0 | 0 | A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O012222011213 | pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine) |
| no configuration variants are populated | andddnNnddNd (acyclic) | |||||
| PmN2 | nsu* | pep | 34 | 24 | A2ddd2A_2*N_6*N0122210 | diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
| PmN2 | 34 | 24 | [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O andddna | |||
| Polygalacic | nsu* | 68 | 68 | @polygalacic~211012201021002101202223333033 | polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png | |
| Polygalacic | 68 | 68 | [CH2]1[C@H](O)[C@H](O)[C@]([CH2](O))([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][C@@H](O)[C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21 dooddddddddDDddoddddddoddddadd | |||
| Pp | mva* | 82 | 43 | *OCCC/3=O023 | propanoic acid | |
| Pp | 82 | 43 | [CH3][CH2][C](=O)O add | |||
| Pr | mva* | alk | 63 | 63 | *OCCC223 | propanol |
| Pr | 63 | 63 | [CH3][CH2][CH2]O odd | |||
| Prcat | nsu* | 15 | 13 | *7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O0100110 | 3,4-dihydroxybenzoic acid (protocatechuic acid) | |
| Prcat | 15 | 13 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[C](=O)O DDOODDa | |||
| Pro | nsu | pep | 98 | 51 | A2ddh_2-5*N*01222 | proline |
| ?-Pro L-Pro D-Pro | 82 11 5 | 40 6 5 | [CH2]1[CH2][CH2][CH](N1)[C](=O)(O) anddx [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O) anddx[CH2]1[CH2][CH2][C@@H](N1)[C](=O)(O) anddx | |||
| Pro-5-oxo | nsu | 0 | 0 | AxddA_2-5*N*01220 | 5-oxoprolin (pyroglutamic acid, pidolic acid) | |
| no configuration variants are populated | anddN (acyclic) | |||||
| Protopanaxadiol20s | nsu* | 76 | 76 | @20S-protopanaxadiol~221012201021102213303221033333 | 20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png | |
| Protopanaxadiol20s | 76 | 76 | O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C ddoddddddddodddddddodddDDddddd | |||
| Protopanaxatriol20s | nsu* | 38 | 38 | @20S-protopanaxatriol~221011201021102213303221033333 | 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol) | |
| Protopanaxatriol20s | 38 | 38 | O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O ddoddodddddodddddddodddDDddddd | |||
| Pse | non* | ket | 221 | 211 | A?d22111m_5*N_7*N002111113 | pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) |
| b-Psep a-Psep ?-Psep ?-Pse? a-Pse? b-Pse? | 107 65 18 15 9 7 | 103 63 18 15 7 5 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod2 variants possible; use an icon → a?don?nod[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod | |||
| Pse8N | non* | ket | 2 | 2 | A?d22111m_5*N_7*N_8*N002111113 | 8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic) |
| b-Psep8N a-Psep8N | 1 1 | 1 1 | [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnnd[CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnnd | |||
| Psi | hex | ket | 1 | 1 | h?222h201112 | psicose (ribo-hex-2-ulose) |
| a-D-Psip | 1 | 1 | [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@](O)1[CH2](O) oooood | |||
| Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
| PurC | hex* | ald | 1 | 1 | ?2dd2h_2*N_6*N112212 | 2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C) |
| a-PurCp | 1 | 1 | [CH2](N)[C@@H](O1)[CH2][CH2][C@@H](N)[C@@H](O)1 ondddn | |||
| Pyr | nsu | 614 | 559 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
| ?-Pyr R-Pyr S-Pyr | 268 175 171 | 234 161 164 | [CH3][C](O)(O)[C](=O)O aAd [CH3][C](O)(O)[C](=O)O aAd[CH3][C](O)(O)[C](=O)O aAd | |||
| Quercetin | nsu* | 286 | 285 | @quercetin~0000010100010011 | 3,5,7,3',4'-pentahydroxyflavone | |
| Quercetin | 286 | 285 | O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOODD | |||
| Qui | hex | ald | 235 | 208 | ?2122m111113 | 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose) |
| b-D-Quip a-L-Quip ?-D-Qui? a-D-Quip b-L-Quip b-D-Qui? ?-D-Quip | 204 14 7 5 3 1 1 | 177 14 7 5 3 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd3 variants possible; use an icon → ?oo??d[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd2 variants possible; use an icon → ?oo??d[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd | |||
| Qui-ol | hex | ol | 0 | 0 | h2122m211113 | 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol |
| no configuration variants are populated | oooood (acyclic) | |||||
| Qui1N4N | hex | ald | 1 | 1 | ?2122m_1*N_4*N111113 | 1,4-diamino-1,4,6-trideoxyglucopyranose |
| b-D-Quip1N4N | 1 | 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1 noondd | |||
| Qui3N | hex | ald | 213 | 193 | ?2122m_3*N111113 | 3-amino-3,6-dideoxyglucose |
| b-D-Quip3N a-D-Quip3N b-L-Quip3N b-D-Qui?3N b-?-Quip3N ?-D-Qui?3N ?-D-Quip3N a-L-Quip3N a-?-Quip3N | 142 45 16 2 2 2 2 1 1 | 129 45 9 2 2 2 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd2 variants possible; use an icon → ?on??d2 variants possible; use an icon → oonodd3 variants possible; use an icon → ?on??d[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd2 variants possible; use an icon → oonodd | |||
| Qui3N-ol | hex | ol | 4 | 4 | h2122m_3*N211113 | 3-amino-3,6-dideoxyglucitol |
| D-Qui3N-ol | 4 | 4 | [CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH2](O) oonood | |||
| Qui4N | hex | ald | 236 | 232 | ?2122m_4*N111113 | 4-amino-4,6-dideoxyglucose (viosamine if D) |
| b-D-Quip4N a-D-Quip4N ?-D-Quip4N b-D-Qui?4N b-?-Quip4N ?-?-Quip4N a-D-Qui?4N ?-D-Qui?4N | 181 37 8 4 2 2 1 1 | 178 36 8 4 2 2 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon?d2 variants possible; use an icon → ooondd2 variants possible; use an icon → ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d2 variants possible; use an icon → ?oon?d | |||
| Qui4N-ol | hex | ol | 1 | 1 | h2122m_4*N211113 | 4-amino-4,6-dideoxyglucitol |
| D-Qui4N-ol | 1 | 1 | [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) ooonod | |||
| QuiN | hex | ald | 530 | 476 | ?2122m_2*N111113 | 2-amino-2,6-dideoxyglucose |
| b-D-QuipN a-L-QuipN a-D-QuipN ?-D-QuipN b-L-QuipN ?-D-Qui?N ?-?-QuipN b-?-QuipN | 259 125 111 16 9 6 2 2 | 254 87 103 13 9 6 2 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd3 variants possible; use an icon → ?no??d2 variants possible; use an icon → onoodd2 variants possible; use an icon → onoodd | |||
| QuiN-ol | hex | ol | 3 | 3 | h2122m_2*N211113 | 2-amino-2,6-dideoxyglucitol |
| D-QuiN-ol | 3 | 3 | [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) onoood | |||
| QuiN1N4N | hex | ald | 3 | 3 | ?2122m_1*N_2*N_4*N111113 | 1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans) |
| b-D-QuipN1N4N a-D-QuipN1N4N | 2 1 | 2 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](N)1 nnondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1 nnondd | |||
| QuiN3N | hex | ald | 2 | 2 | ?2122m_2*N_3*N111113 | 2,3-diamino-2,3,6-trideoxyglucose |
| b-D-QuipN3N | 2 | 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodd | |||
| QuiN4N | hex | ald | 316 | 308 | ?2122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) |
| b-D-QuipN4N a-D-QuipN4N ?-D-QuipN4N ?-D-Qui?N4N a-D-Qui?N4N ?-?-QuipN4N a-?-QuipN4N a-L-QuipN4N | 211 86 7 5 3 2 1 1 | 206 83 7 5 3 2 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd2 variants possible; use an icon → ?non?d[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d2 variants possible; use an icon → onondd2 variants possible; use an icon → onondd[CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd | |||
| QuiN4N-ol | hex | ol | 2 | 2 | h2122m_2*N_4*N211113 | 2,4-diamino-2,4,6-trideoxyglucitol |
| D-QuiN4N-ol | 2 | 2 | [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O) ononod | |||
| Rha | hex | ald | 11757 | 7339 | ?1122m111113 | 6-deoxymannose (rhamnose) |
| a-L-Rhap a-D-Rhap b-L-Rhap ?-L-Rhap ?-?-Rhap b-D-Rhap a-?-Rhap ?-L-Rha? a-L-Rha? b-?-Rhap ?-?-Rha? b-L-Rha? ?-D-Rha? L-Rhaa a-?-Rha? b-?-Rha? ?-D-Rhap b-L-Rhaf a-D-Rha? | 9687 690 613 176 175 128 116 81 33 19 17 4 4 4 3 3 2 1 1 | 5946 296 553 126 78 107 69 81 32 15 14 4 4 4 3 3 2 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd2 variants possible; use an icon → oooodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd2 variants possible; use an icon → oooodd3 variants possible; use an icon → ?oo??d2 variants possible; use an icon → ?oo??d2 variants possible; use an icon → oooodd6 variants possible; use an icon → ?oo??d2 variants possible; use an icon → ?oo??d3 variants possible; use an icon → ?oo??d[CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O Aooood4 variants possible; use an icon → ?oo??d4 variants possible; use an icon → ?oo??d[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodd[CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodod2 variants possible; use an icon → ?oo??d | |||
| Rha-ol | hex | ol | 44 | 44 | h1122m211113 | 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?) |
| L-Rha-ol ?-Rha-ol D-Rha-ol | 33 8 3 | 33 8 3 | [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooood2 variants possible; use an icon → oooood[CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooood | |||
| Rha1N-ol | hex | ol | 5 | 5 | h1122m_1*N211113 | 1-amino-1,6-deoxy-D-mannitol |
| L-Rha1N-ol | 5 | 5 | [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](N) nooood | |||
| Rha3CMe | hep | ald | 10 | 7 | ?1522m_3*C1101133 | 3-C-methylrhamnose (evalose) |
| b-D-Rhap3CMe a-L-Rhap3CMe b-?-Rhap3CMe | 5 3 2 | 3 3 1 | [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 ooooddd[CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 ooooddd2 variants possible; use an icon → ooooddd | |||
| Rha3CMe4N | hep | ald | 2 | 2 | ?1522m_3*C_4*N1101133 | 3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated) |
| a-L-Rhap3CMe4N ?-L-Rhap3CMe4N | 1 1 | 1 1 | [CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 ooonddd[CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[CH](O)1 ooonddd | |||
| Rha3N | hex | ald | 13 | 13 | ?1122m_3*N111113 | 3-amino-3,6-dideoxymannose (mycosamine if D) |
| b-D-Rhap3N | 13 | 13 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1 oonodd | |||
| Rha4N | hex | ald | 478 | 218 | ?1122m_4*N111113 | 4-amino-4,6-dideoxymannose (perosamine if D) |
| a-D-Rhap4N b-D-Rhap4N a-L-Rhap4N a-D-Rha?4N a-?-Rhap4N ?-D-Rhap4N | 425 19 16 10 7 1 | 179 19 12 4 3 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1 ooondd[CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ?oon?d2 variants possible; use an icon → ooondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[CH](O)1 ooondd | |||
| RhaN | hex | ald | 15 | 14 | ?1122m_2*N111113 | 2-amino-2,6-dideoxymannose |
| a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N | 8 3 3 1 | 8 3 2 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodd3 variants possible; use an icon → ?no??d | |||
| RhaN3N | hex | ald | 22 | 22 | ?1122m_2*N_3*N111113 | 2,3-diamino-2,3,6-trideoxymannose |
| b-L-RhapN3N ?-L-RhapN3N b-D-RhapN3N | 20 1 1 | 20 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1 onnodd[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 onnodd[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnodd | |||
| RhaN4N | hex | ald | 3 | 3 | ?1122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxymannose |
| a-D-Rha?N4N a-D-RhapN4N b-D-RhapN4N | 1 1 1 | 1 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 ?non?d[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 onondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1 onondd | |||
| Rho | hex* | ald | 49 | 34 | ?dd21m122113 | 2,3,6-trideoxy-L-threo-hexose (rhodinose) |
| a-Rhop b-Rhop | 47 2 | 32 2 | [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd[CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1 oddodd | |||
| Rhon | oct | ald | 31 | 26 | ?d112m_3*NC/2C12111333 | 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine) |
| a-L-Rhonp ?-D-Rhonp a-D-Rhonp | 29 1 1 | 24 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1 odnodddd[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1 odnodddd[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1 odnodddd | |||
| Rib | pen | ald | 429 | 367 | ?222h11112 | ribose |
| b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf ?-D-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribp | 298 64 45 5 5 4 4 2 1 1 | 242 61 43 5 5 4 4 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodo[CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood3 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooodo2 variants possible; use an icon → ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ooodo2 variants possible; use an icon → ooood2 variants possible; use an icon → ooodo[CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooood | |||
| Rib-ol | pen | ol | 461 | 390 | h222h21112 | ribitol |
| D-Rib-ol ?-Rib-ol | 312 149 | 263 127 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ooooo2 variants possible; use an icon → ooooo | |||
| RibA | pen | ald | 3 | 3 | ?222A11110 | riburonic acid |
| a-D-RibfA ?-D-RibfA | 2 1 | 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 oooda[C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 oooda | |||
| ribHex-3-ulo | hex | ald | 3 | 3 | ?2U22h110112 | ribo-hexos-3-ulose |
| b-D-ribHexp-3-ulo b-D-ribHex?-3-ulo | 2 1 | 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@H](O)1 ooxodo2 variants possible; use an icon → ?ox??o | |||
| ribHexNA-3-ulo | hex | ald | 1 | 1 | ?2U22A_2*N110110 | 2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid |
| a-D-ribHexpNA-3-ulo | 1 | 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](N)[C@@H](O)1 onxoda | |||
| Ricn | nsu* | lip | 0 | 0 | *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O022222221121222223 | ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid) |
| no configuration variants are populated | adddddddDDdodddddd (acyclic) | |||||
| RR3HO3MePro-5-oxo | nsu* | 3 | 3 | A26dA_2-5*N*_3*C010203 | (2R,3R)-3-hydroxy-3-methyl-5-oxoproline | |
| RR3HO3MePro-5-oxo | 3 | 3 | [C](=O)1[CH2][C@@]([CH3])(O)[C@@H](N1)[C](=O)(O) anodNd | |||
| RRCetLys | nsu* | pep | 0 | 0 | A2dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) |
| no configuration variants are populated | andddnaxd (acyclic) | |||||
| RRDhpa | nsu* | lip | 2 | 2 | *1OC^RCC^RCC/4O*2/6O*4/3=O01213 | 2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
| RRDhpa | 2 | 2 | [CH3][C@@H](O)[CH2][C@@H](O)[C](=O)O aodod | |||
| RRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol) |
| no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
| RRSphnC18 | nsu* | sph | 4 | 4 | *1OCC^RC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223 | RR-sphinganine (D-threo-2-amino-1,3-octadecanediol) |
| RRSphnC18 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](N)[CH2]O onoddddddddddddddd | |||
| RRSphnC20 | nsu* | sph | 1 | 1 | *1OCC^RC^RCCCCCCCCCCCCCCCCC/5O*3/4N*221122222222222222223 | RR-icosasphinganine (D-threo-2-amino-1,3-icosanediol) |
| RRSphnC20 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](N)[CH2]O onoddddddddddddddddd | |||
| RRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | RR-sphinganine C22 |
| no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
| RSCetLys | nsu* | pep | 5 | 5 | A2dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) |
| RSCetLys | 5 | 5 | [CH2](N)[CH2][CH2][CH2][C@@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O andddnaxd | |||
| Rul | pen | ket | 0 | 0 | h?22h20112 | erythro-pent-2-ulose (ribulose) |
| no configuration variants are populated | oxooo (acyclic), ooood (furanose) | |||||
| S6Fuc | hex | ald | 3 | 3 | ?2112m_6*SO/2=O/2=O111112 | 6-sulphofucose (with C-S bond) |
| b-D-S6Fucp | 3 | 3 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
| S6Qui | hex | ald | 13 | 13 | ?2122m_6*SO/2=O/2=O111112 | 6-sulphoquinovose (with C-S bond) |
| a-D-S6Quip a-D-S6Qui? b-D-S6Quip | 8 3 2 | 8 3 2 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodx2 variants possible; use an icon → ?oo??x[CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
| S | nsu* | 716 | 412 | *OSO*/3=O/3=O | sulfuric acid | |
| S | 716 | 412 | [1S](O)(O)(=O)=O a | |||
| Sal | nsu* | 24 | 24 | *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O0011110 | 2-hydroxybenzoic acid (salicylic acid) | |
| Sal | 24 | 24 | [CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O DODDDDa | |||
| scylloIno | nsu* | ino | 3 | 3 | 121212111111 | scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq] |
| scylloIno | 3 | 3 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooooo | |||
| Sec | nsu | pep | 0 | 0 | A2h_2*N_3*Se012 | selenocysteine |
| no configuration variants are populated | anh (acyclic) | |||||
| Sed | hep | ket | 10 | 7 | h?1222h2011112 | altro-hept-2-ulose (sedoheptulose) |
| b-D-Sedf ?-D-Sed? | 9 1 | 6 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodoo3 variants possible; use an icon → o?oo??o | |||
| Ser | nsu | pep | 277 | 206 | A2h_2*N012 | serine |
| ?-Ser L-Ser D-Ser | 176 92 9 | 129 70 7 | [CH2](O)[CH](N)[C](=O)O ano [CH2](O)[C@H](N)[C](=O)O ano[CH2](O)[C@@H](N)[C](=O)O ano | |||
| Shewanellose | non* | ald | 7 | 7 | ?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3111013200 | 2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose |
| b-Shewanellosef b-Shewanellosep | 4 3 | 4 3 | [CH3][C@@H](O)[C@]([CH2][C](=O)[C](=O)N)(O1)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1 onododdon[CH3][C@@H](O1)[C@]([CH2][C](=O)[C](=O)N)(O)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1 onoodddon | |||
| Sin | nsu* | 79 | 67 | *9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O01000111033 | sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic) | |
| Sin | 79 | 67 | [CH]1=[C](O[CH3])[C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O DDxOxDDDadd | |||
| Solanidine | nsu* | 20 | 20 | @solanidine~221201211022012113313122123 | solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif | |
| Solanidine | 20 | 20 | O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1 ddodDDddddddddddddddddddddd | |||
| Sor | hex | ket | 4 | 4 | h?212h201112 | sorbose (xylo-hex-2-ulose) |
| a-L-Sorf b-D-Sorp | 3 1 | 3 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O) oooood | |||
| SoyasapogenolA | nsu* | 53 | 53 | @soyasapogenol_A~221012201021002201201132333333 | soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol) | |
| SoyasapogenolA | 53 | 53 | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)[CH2]O)O ddoddddddddDDdddddddoododddddd | |||
| SoyasapogenolB | nsu* | 80 | 80 | @soyasapogenol_B~221012201021002201202132333333 | soyasapogenol B (olean-12-en-3b,22b,24-triol) | |
| SoyasapogenolB | 80 | 80 | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)[CH2]O)O ddoddddddddDDddddddddododddddd | |||
| Sph | nsu* | sph | 36 | 36 | *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 | any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) |
| Sph | 36 | 36 | <ANY> | |||
| SPH | nsu* | lip | 6 | 6 | @SPHINGOID | superclass: sphyngoid |
| SPH | 6 | 6 | <ANY> | |||
| SphC16 | nsu* | sph | 3 | 3 | *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*22111122222222223 | hexadecasphingosine |
| SphC16 | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddd | |||
| SphC18 | nsu* | sph | 172 | 171 | *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | sphingosine |
| SphC18 | 172 | 171 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddd | |||
| SphC20 | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223 | icosasphingosine |
| SphC20 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddddd | |||
| SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | sphingosine C22 |
| no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
| Sphd | nsu* | sph | 35 | 35 | *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 | any 4E,8E-sphingadienine |
| Sphd | 35 | 35 | <ANY> | |||
| SphdC18 | nsu* | sph | 5 | 5 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2211112211222222223 | 4E,8E-sphingadienine |
| SphdC18 | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDddddddddd | |||
| Sphn | nsu* | sph | 6 | 6 | *1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2 | any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24) |
| Sphn | 6 | 6 | <ANY> | |||
| Spht | nsu* | sph | 5 | 5 | *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 | any 4E,8E,10E-sphingatrienine |
| Spht | 5 | 5 | <ANY> | |||
| SR9b1SphdC18 | nsu* | sph | 6 | 6 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2211112210222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17 |
| SR9b1SphdC18 | 6 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDddddddddd | |||
| SR9b1SphdC19 | nsu* | sph | 112 | 112 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 |
| SR9b1SphdC19 | 112 | 112 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDdddddddddd | |||
| SRCetLys | nsu* | pep | 9 | 9 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
| SRCetLys | 9 | 9 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O andddnaxd | |||
| SRDhpa | nsu* | lip | 5 | 5 | *1OC^SCC^RCC/4O*2/6O*4/3=O01213 | 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
| SRDhpa | 5 | 5 | [CH3][C@@H](O)[CH2][C@H](O)[C](=O)O aodod | |||
| SRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) |
| no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
| SRSphnC18 | nsu* | sph | 18 | 18 | *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223 | SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) |
| SRSphnC18 | 18 | 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O onoddddddddddddddd | |||
| SRSphnC20 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*221122222222222222223 | SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol) |
| no configuration variants are populated | onoddddddddddddddddd (acyclic) | |||||
| SRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | SR-sphinganine C22 |
| no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
| SS3,5HOHex | nsu* | lip | 7 | 7 | *1OCCC^SCC^SC/7O*5/5O*3/3=O021213 | 3S,5S-dihydroxyhexanoic acid |
| SS3,5HOHex | 7 | 7 | [CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O adodod | |||
| SSCetLys | nsu* | pep | 7 | 7 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
| SSCetLys | 7 | 7 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O andddnaxd | |||
| Ste | mva* | lip | 232 | 194 | *OCCCCCCCCCCCCCCCCCC/3=O022222222222222223 | stearic acid (octadecanoic acid) |
| Ste | 232 | 194 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddd | |||
| Steviol | nsu* | 63 | 63 | @steviol~22201220102202202303 | steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid) | |
| Steviol | 63 | 63 | C[C@@]1([C](O)=O)CCC[C@]2(C)[C@H]1CC[C@]3(C4)[C@@]2([H])CC[C@@](O)(C4=C)C3 ddddddddddddoddDDdad | |||
| Subst1 | * | 825 | 734 | @Subst1 | alias: another substituent | |
| putrescine nicotinic acid acacic acid < untitled 0 > cis-p-coumaric acid hexahydroxydiphenic acid oleuropein aglycon core (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid sordaricin 2β,23-dihydroxy-acacic acid tyrosol (2R,3S)-3-phenylisoserine 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine cis-cinnamic acid 10-hydroxy-oleuropein aglycon core 3-(3,4-dihydroxyphenyl)-propionic acid 6-hydroxyhexanoic acid echinocystic acid hydroxypyridylhomothreonine presenegenin uracil vanillic acid 2-methylhexa-2Z,4E-dienoic acid 3-(4-hydroxyphenyl)-propionic acid 6E,10E,14Z-20-hydroxy-3S-geranyllinalool fusicoccin Q aglycon O-antigen 2-methylhexa-2Z,4Z-dienoic acid 2R,31-dihydroxy dotriacontanoic acid 3-hydroxyasparagine, BHN 3-phenylpropanoic acid 5-(hydroxymethyl)benzene-1,3-diol 6R-linalool acacic acid 21,28-lactone fusicoccin A aglycon pregn-6-ene-3,5,8,12,14,17,20-heptol (Z)-2-hexenoic acid 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 3,3-dimethylacrylic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid crotonic acid foliamenthic acid oleoside aglycon p-hydroxyphenylacetic acid sordaricin B syringic acid threo-syringoylglycerol (+)-simulanol (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (Z)-3-methylpent-2-enedioic acid 2,4-dihydroxyhexanedioic acid 2,4-dinitrophenol 2-methylhexa-2E,4E-dienoic acid 3,4,5-trihydroxysalicylic acid 3-methylcrotonic acid 4-formyl-4-imidazolin-2-one 4-hydroxy-2-Methylenebutanoic acid 6,7-dihydrofoliamenthic acid 6S-menthiafolic acid dicrotalic acid inosine machaerinic acid O-polysaccharide oleanolic acid peptidoglycan quillaic acid trimethylsilanol (-)-quinic acid (1S,2R,3S,4S)-3-(hydroxymethyl)-4-((R)-1-hydroxypropan-2-yl)-2-methylcyclopentan-1-ol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (2S,3R,4R)-4-hydroxysphinganine-C18 (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (S)-1-(4-hydroxyphenyl)ethane-1,2-diol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid 1,6-diaminohexane 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 2-((S)-oxiran-2-yl)propane-1,2-diol 2-ethylacrylic acid 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 2-methyl-2-hydroxybutanoic acid 2-methylaminobenzoic acid 2-methylbutanoic acid 2-methylhexa-2E,4Z-dienoic acid 2α,3α,19α,23-tetrahydroxyurs-12-ene-24,28-dioic acid 3,4-dihydroxy-cis-cinnamic acid 3,4-dihydroxybenzoic acid, protocatehuic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 4-hydroxyphenylacetic acid 5-hydroxymethyluracil 5-methoxy-trans-dihydrodehydrodiconiferyl alcohol 5-methyluracil 5-pentylbenzene-1,3-diol 6-((biotynoyl)amino)hexanoic acid (amide) 6-amino-hexanol 6Z-foliamenthic acid alaninol cyclopentane derivative cytosine DDMP dithiohexanol entagenic acid euphorbin A aglycon 1 furan-2-carboxylic acid gonocaryoside E core aglycon hexa-2Z,4E-dienoic acid icariside B1 aglycone ISIR-050 aglycon isorhamnetin latifolicinin C acid loganic acid aglycon medicagenic acid O7 antigen pinoresinol salicortin scyllo-quercitol secologanin aglycon diacetal < untitled 1 > < untitled 2 > tetraphyllin B aglycon tyramine zanhic acid β-sitosterol ((4S,4'S,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)methanol (+)-pinoresinol (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol (1R,2S,5S)-2-((S)-1-carboxy-2-hydroxyethyl)-5-methylcyclopentane-1-carboxylic acid (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetraol (23R,25R)-spirost-5-ene-1,3,23-triol (2E)-3,4-dimethyl-2-pentenoic acid (2E,4E)-7-hydroxydeca-2,4-dienoic acid (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R,3R)-2-methylbutane-1,2,3-triol (2R,3S)-sphinganine-C23 (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,4S,6R)-6-methyldihydro-2H-pyran-2,3,3,4(4H)-tetraol (2R,6S)-2-hydroxy-6-methyl-2H-pyran-5-one (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S)-4-amino-2-hydroxybutanoic acid (2S)-sphinganine-C23 (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (2S,3R,7E)-7-methyl-7-sphingenine-C11 (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (E)-hex-2-enoic acid (Z)-hex-2-enoic acid 1,2-diaminocyclobutene-3,4-dione 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-phthioceranol 13-cis-crocetin 16-O-demethyl 3-epifusicoccin J aglycon 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-butanediol 2,3-dihydroxy-3-methylbutanoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4-decadienoic acid 2,5,7-trihydroxy-2-methylchroman-4-one 2,5-dihydroxyterephthalic acid 2,6-dihydroxybenzoic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-amino-6-methyldec-6-en-1-ol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-deoxy-streptamine 2-hydroxy-2-ethylmalonic acid 2-hydroxyheptadec-3E-enoic acid 2-hydroxyhexadec-3-enamidic acid 2-methylbut-3-en-2-ol 23,24-dihydroxyneoruscogenin 2R-hydroxy-pentadec-3E-enoic acid 2R-hydroxynonadecanoic acid 3,3',5-trihydroxy-2-biphenylcarboxylic acid 3,4,5-trihydroxytoluene 3,4-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3-(carboxymethoxy)-2,3-dihydroxypropanoic acid 3-amino-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one 3-aminobutyric acid 3-aminopropanoic acid 3-formyl-rifamycin SV 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid 3-hydroxyheneicosanoic acid 3-methylbut-2-en-1-ol 3-[(2-aminoethyl)sulfanyl]propan-1-ol 3-α-hydroxyfusicoccin J aglycon 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 4,14-dihydroxyhypocretenoic acid 4,6-dimethyl-2-hydroxypyrimidine 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol 4-(2-hydroxypropyl)-2,6-dimethoxyphenol 4-bromobenzoic acid 4-decenoic acid 4-methyl-5-hydroxyvaleric acid 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5-(hydroxymethyl)benzene-1,2,3-triol 5-aminopentanol 5-hydroxypentanoic acid 5-hydroxypyrogallol 6-hydroxyluteolin 6R,9R-dihydroxy-3-keto-ionol-4-ene 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid 8-epikingisidic acid aglycon 8-hydroxy-2-deoxyguanosine A aculose amycolamicin aglycon 1 Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex ascosteroside C aglycon B barrigenol R1 bis(3,4-dihydroxyphenyl)methandiol C31-HPA C31PA C34-HPA carnemycin H aglycon coniferol deacetylfusicoccin A aglycon deoxyloganic acid aglycon dithioethanol eriodictyol erythro-guaiacylglycerol eustomoside aglycon FC-THF aglycon fusicoccin aglycon fusicoccin H aglycon fusicoccin R aglycon gabosine E galactan (ID 31427) galactan or arabinogalactan gaudichaudioside A aglycone gaudichaudioside D aglycone glutaminol guaiacylglycerol hastatoside aglycon hexa-2E,4Z-dienoic acid hydroxytyrosol ID116250/ID116251/ID116252 indole-3-carboxylic acid ISIR-005 aglycon iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) lisianthioside aglycon maltol menthiafolic acid methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate methyl 2S-hydroxy-2-methylmalonate mussaendoside A aglycon mussaenosidic acid aglycon N-cyclohexylglycine O-antigen (ID11207) O-linked carbamic acid olean-12-en-28-al-3β,22β,24-triol oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C oleuropein aglycon core isomer phosphamide prenol propane-1,2-diol salicyl alcohol sebacic acid shanzhiside aglycon SILES O{1}C{2}CO < untitled 3 > < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > spermidine stillingic acid streptamine TBDPS tetraphyllin A aglycon threo-guaiacylglycerol trans-crotonic acid α-L-aculose β-D-1-deoxy-amicetose β-hydroxyhastatoside aglycon | 28 24 23 20 17 15 15 12 12 11 11 10 10 9 9 7 7 7 7 7 7 7 7 6 6 6 6 6 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{1}CCCCN SMILES O={1}C(O)C1=CN=CC=C1 SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1 SMILES O{3}C1={4}C(O){5}C(O)=C(C2={55}C(O){54}C(O)={53}C(O)C=C2{57}C(O)=O)C({7}C(O)=O)=C1 SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O SMILES CC[C@@H](C){5}[C@@H](O)C{3}[C@H](O)C{1}C(O)=O SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES C[C@]12C{2}[C@H](O){3}[C@H](O)[C@]({23}CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5 SMILES O{8}CCC1=CC={4}C(O)C=C1 SMILES N{7}[C@@H](c1ccccc1)[C@@H](O){9}C(=O)O SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES {2}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO SMILES O={9}C(O)/C=C\C1=CC=CC=C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)/C(=C/{10}CO)C1C{7}C(=O)O SMILES O={9}C(O)CCC1=CC={4}C(O){3}C(O)=C1 SMILES O={2}C(O)CCCC{1}CO SMILES {6}C(O)CCCC{1}C(=O)O SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1 SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES COC1=CC({7}C(O)=O)=CC={4}C1O SMILES C/C=C/C=C(/C)\{1}C(=O)O SMILES O={9}C(O)CCC1=CC={4}C(O)C=C1 SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/C SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES C/C=C\C=C(/C)\{1}C(=O)O SMILES C\C=C/C=C(/C)\{1}C(=O)O SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES NC(=O)C(O){2}[C@H](N){1}C(=O)O SMILES O={1}C(CCC1=CC=CC=C1)O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES C/C(C)=C\CC{6}[C@@](C)(O)C=C SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@](COC(C)=O)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES C{20}C(O){17}[C@]3(O)CC{14}[C@]4(O){8}[C@]2(O)/C=C\{5}[C@@]1(O)C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C SMILES CCC/C=C\{1}C(=O)O SMILES C=C{6}C(O)(C)CC/C=C(C)/{1}C(O)=O SMILES CCCCC{21}[C@H](O)CCC{17}[C@@H](O){16}[C@@H](O)CCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES O={1}C(O)/C=C(C)/C SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C/C=C/{1}C(O)=O SMILES C/C=C/{1}C(=O)O SMILES O={1}C(O)/C(C)=C/CC/C(C)=C/{8}CO SMILES C/C=C\1{1}[C@H](O)O/C=C({11}C(=O)O)\[C@H]1C{7}C(=O)O SMILES O={1}C(O)CC1=CC={54}C(O)C=C1 SMILES CC(C)/C3=C/[C@@H]2C[C@]4({15}C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2({17}CO)[C@]34{13}C(=O)O SMILES O{4}C(C(OC)=CC({7}C(O)=O)=C1)=C1OC SMILES O{7}[C@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES COc3cc([C@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO){4}[C@@H](O)C1 SMILES O{1}C(/C({9}CO)=C/CC{6}C(C)(O)C=C)=O SMILES O{8}C{7}[C@H](O)c1cc{4}c(O)cc1 SMILES C/C(=C/{1}C(=O)O)/CC(=O)O SMILES C/C(=C/{1}C(=O)O)/C{5}C(=O)O SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O SMILES C1=C{1}C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O SMILES O=N(=O)c1cc{1}c(O)c(N(=O)=O)c1 SMILES C/C=C/C=C(C)/{1}C(=O)O SMILES C\C=C/C=C(/C)/{1}C(=O)O SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1 SMILES O={1}C(O)/C=C(C)/C SMILES O=Cc1c{1}[nH]c(=O)[nH]1 SMILES C=C(C{4}CO){1}C(=O)O SMILES O={1}C(O)/C(C)=C/CCC(C)C{8}CO SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES O={1}C(O)C{3}C(O)(C)C{5}C(O)=O SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO){1}[C@@H](O)[C@H]3O SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H]{3}(CO){1}[C@@H](O)[C@H]3O SMILES O{3}[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC({21}[C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C){28}C(O)=O)(C)C)[H])[H])C SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 SMILES C[Si](C)(C){1}O SMILES C{1}[Si](C)(C)O SMILES O={7}C(O)[C@]1(O)C[C@@H](O)[C@@H](O){3}[C@H](O)C1 SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO)C{5}[C@@H]1O SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES C/C(CCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCCCCCCCCCCCCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO SMILES O{1}CC(/C(C)=C/CC/C(C)=C/{8}CO)=O SMILES O{8}C{7}[C@@H](O)c1cc{4}c(O)cc1 SMILES C=C({1}C(=O)O){3}[C@H](O){4}CO SMILES C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C){1}C(=O)O SMILES {1}NCCCCCC{6}N SMILES O=C1CCC=C{1}C1(O){7}C(O)=O SMILES O={11}C(O)/C1=C/O{1}C(O)C2/C({10}CO)=C\CC12 SMILES C{2}C(O)([C@H]1OC1){1}CO SMILES CCC(=C){1}C(=O)O SMILES C=C{6}C(O)(C)CC/C=C({2}CO)/{1}C(O)=O SMILES CC{2}C(O)(C){1}C(O)=O SMILES O={7}C(O)C1=CC=CC=C1NC SMILES CCC(C){1}C(=O)O SMILES C/C=C\C=C(/C)\{1}C(=O)O SMILES C/C=C/C=C(\C)\{1}C(=O)O SMILES C[C@@H]5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C{2}[C@@H](O){3}[C@@H](O)[C@@]({24}C(=O)O)({23}C(=O)O)C1CC[C@]23C)[C@@H]4{19}[C@]5(C)O SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1 SMILES O={7}C(O)C1=CC(O)=C(O)C=C1 SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O SMILES C[C@]1({30}C(=O)O)CC[C@@]2({28}CO)C(=C3C=CC4[C@@]5(C)CC{3}[C@H](O)[C@@](C)({23}CO)C5CC[C@@]4(C)[C@]3(C)C{16}[C@H]2O)C1 SMILES C1=C{4}C(=CC=C1C{8}C(=O)O)O SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES COc3cc([C@H]2Oc1c(OC)cc(CC{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O SMILES Cc1c{1}[nH]c(=O)[nH]c1=O SMILES O{1}C1=CC(CCCCC)=C{3}C(O)=C1 SMILES O{1}CCCCCC{6}N SMILES O={1}C(O)/C(C)=C/CC/C(C)=C\{8}CO SMILES N{2}C(C){1}CO SMILES N{4}c1cc{1}[nH]c(=O)n1 SMILES CC1={5}C(O)C(C{2}C(O)O1)=O SMILES O{1}CCCCCCSSCCCCC{2}CO SMILES O{28}C([C@]12CCC(C)(C[C@H]1C3=CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC{3}[C@@H](C5(C)C)O)C)([C@@]3({21}[C@H]({22}[C@H]2O)O)C)C)C)=O SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O SMILES O={1}C(O)c1ccco1 SMILES O={6}C(O)C1=CC=CO1 SMILES C{9}[C@@H](O)C1{1}[C@H](O)O/C=C({11}C(=O)O)\C1C{7}C(=O)O SMILES C{9}[C@H](O)C1{1}[C@H](O)O/C=C({11}C(=O)O)\C1C{7}C(=O)O SMILES C/C=C/C=C\{1}C(=O)O SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O SMILES COC{3}[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/{9}[C@H](O){8}[C@@H](O)[C@H]3C SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O SMILES c1cc(ccc1CC({9}C(=O)O)O)O SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]({23}C(O)=O)(C){3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 SMILES O{54}C1=C(OC)C=C(C2C3COC(C4=CC(OC)={104}C(O)C=C4)C3CO2)C=C1 SMILES C1{1}[C@H]({2}[C@@H]({3}C({4}[C@@H]({5}[C@H]1O)O)O)O)O SMILES O=C(C1=CO{1}[C@@H](O)[C@H](C=C)[C@@H]1C{7}C(O){57}O)OC SMILES CC(C(N)C{1}(N)=O)C(O)C1=CN=CC=C1 SMILES CC(C(N)C{1}(N)=O)C(O)C1=NC=C(O)C=C1 SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1 SMILES N{1}CCc1cc{6}c(O)cc1 SMILES CC5(C)CC[C@]4({28}C(=O)O){16}[C@H](O)C[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)({23}C(=O)O)[C@@H]1CC[C@]23C)C4C5 SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] SMILES CC2(C)OC[C@@H]([C@H]1OC(C)(C)O[C@@H]1{1}CO)O2 SMILES O{54}C1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1 SMILES O{4}C1=C(OC)C=C({7}[C@@H](O){8}[C@@H](O)C)C=C1OC SMILES O{9}C[C@@H]({10}C(O)=O)[C@H]1CC[C@H](C)[C@H]1{7}C(O)=O SMILES O{1}[C@H]1C=C(CO){4}[C@H](O)[C@@H](O)[C@H]1O SMILES C[C@H]6CCC5(OC4CC3C2C/C=C\1C{3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C){23}[C@@H](O)C6 SMILES C/C(=C\{1}C(=O)O)C(C)C SMILES CCC{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O SMILES CCC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES O{1}CC(/C(C)=C/CC/C(C)=C/C=O)=O SMILES C{3}[C@H]({2}[C@@](O)(C){1}CO)O SMILES O{1}C{2}[C@@H](N){3}[C@H](O)CCCCCCCCCCCCCCCCCCCC SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O SMILES O{1}[C@@H]1O[C@H](C)C{3}[C@H](O){2}C1(O)O SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O SMILES C/C=C\1{1}[C@H](O)O/C=C({8}C(=O)O)\C1C{7}C(=O)O SMILES O={1}C(O)[C@@H](O)CCN SMILES O{1}C{2}[C@H](N){3}C(O)CCCCCCCCCCCCCCCCCCCC SMILES CCCCCCCCC/C(C)=C/C/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES C/C(CCCCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCC/C=C(C)/CCC{3}[C@H]({2}[C@H]({1}CO)N)O SMILES O={6}C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N SMILES CCCCCCCCC{9}C(C)(O){8}C(O)CC{5}[C@H](O){4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO SMILES O{3}C({2}[C@H]({1}CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO SMILES C/C(=C/C(=O)/C=C/C(C)O){1}C(=O)O SMILES O{1}CC(/C(C)=C/CC/C(C)=C\C=O)=O SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)(C)=O)C{11}CO SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)C)C{11}CO SMILES CCC/C=C/{1}C(=O)O SMILES CCC/C=C\{1}C(=O)O SMILES O=C1{1}C(N)={2}C(N)C1=O SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)C{6}[C@H](O)C12 SMILES C/C(=C\C=C\C=C(C)/C=C/C=C(C)/{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C SMILES O{4}C1=CC(C(OC2={53}C(O){54}C(O)=C3)=O)=C(C2=C3C(O4)=O)C4={3}C1O SMILES C{2}C(O)C(O)C SMILES O{1}C({2}C({3}C(C)(C)O)O)=O SMILES CCCCCC/C=C/C(O)C(O){1}C(=O)O SMILES CCCCC/C=C/C=C/{1}C(=O)O SMILES O=C(C{2}C(O)(C)O1)C2=C1C={7}C(O)C={5}C2O SMILES O=C(O)c1cc(O)c({7}C(=O)O)cc1O SMILES C1=C{6}C(=C({2}C(=C1)O){7}C(=O)O)O SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O SMILES CCC/C=C(C)/CCC{2}[C@@H](N){1}CO SMILES O{7}C(CCCC[C@H](N){1}C(O)=O)=O SMILES N[C@H]1{4}[C@H](O)[C@@H](O){6}[C@H](O)[C@@H](N)C1 SMILES O={1}C(O){2}C(CC)(O){3}C(O)=O SMILES CCCCCCCCCCCCC/C=C/{2}C(O){1}C(=O)O SMILES CCCCCCCCCCCC/C=C/[C@@H](O){1}C(=O)O SMILES C{2}C(C=C)(C)O SMILES C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C{3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C){23}C(O){24}C6O SMILES CCCCCCCCCCC/C=C/[C@@H](O)C{1}(O)=O SMILES CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES O={2}C(O)c1{3}c(O)c{5}c(O)cc1-c1ccc{53}c(O)c1 SMILES {7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES O={7}C(O)c1cc{1}c(O){2}c(O)c1 SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O SMILES O=C(O)CO{3}C(O)C(O)C(=O)O SMILES N/C1=C(O)/C(=O){6}C(O)C(CO)C1 SMILES CC(N)C{1}C(O)=O SMILES O{1}C(=O)C{3}CN SMILES C[C@@]([C@@](O)([H])[C@@]({23}[C@](O)([H])[C@@]([C@@](OC(C)=O)([H])[C@]([C@](OC)([H])/C=C/O[C@@]1(C(C2=C(O1)C(C)=C(O)C3=C(O)C4=C(C=O)C(O)=C32)=O)C)([H])C)([H])C)([H])C)([H])/C=C/C=C(\C(O)=N\4)C SMILES O={53}C(C({51}C(O)OC1)OC1=O)O SMILES CCCCCCCCCCCCCCCCCCC(O)C{1}C(O)=O SMILES O{1}C/C=C(C)/C SMILES N{6}CCSCC{1}CO SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2{28}C(O)=O)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C SMILES CC(CCC(O)C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1 SMILES CC1=CC(=O)C2=C({14}CO)CC[C@@H](C{11}C(=O)O)C{4}[C@]12O SMILES Cc1cc(C)n{2}c(O)n1 SMILES CC{28}C(O)C(C)CCCCCCCCCCCCCCCC{10}C(O)C{8}C(O)Cc1cc{1}c(O)cc1 SMILES O{4}C1=C(OC)C=C(C{8}C(O)C)C=C1OC SMILES O={7}C(O)c1ccc(Br)cc1 SMILES CCCCC/C=C/CC{1}C(=O)O SMILES CC({5}CO)CC{1}C(=O)O SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES {5}NCCCCC{1}O SMILES O=C(O)CCC{5}CO SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1 SMILES O=C(C1={5}C(O){6}C(O)={7}C(O){8}C=C1O2)C=C2C3=C{53}C(O)={54}C(O)C=C3 SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O SMILES C/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C[C@@H]1[C@@H]2[C@@H](C({11}C(O)=O)=CO{1}[C@H]2O)CC(O1)=O SMILES Nc3nc1c(n{8}c(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3 SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O SMILES Cc1[nH]c({6}C(=O)O)c(Cl)c1Cl SMILES C=C(CC[C@@H](C)[C@H]1C{15}[C@@H](O)[C@@]2({30}C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(=C)[C@@H]3CC4)C(C)C SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES O{53}C1={54}C(O)C=CC({1}C(O)(O)C2=C{103}C(O)={104}C(O)C=C2)=C1 SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES O{4}C1={3}C{2}C(O)=C({7}C(O)=O)C(CC/C=C/C=C/CCC)=C1 SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({15}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O SMILES O{1}CCSSC{2}CO SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3 SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES O=C1C2=CO{6}[C@@H](O)[C@H]({9}[C@H](O){10}CO){4}[C@]2(O)CCO1 SMILES COC[C@@H]3CCC\4C{8}[C@H](O){9}[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34 SMILES O{16}C[C@@H]1CCC2/C1=C\[C@@]3(C)C({9}[C@H](O){8}[C@@H](O)[C@H]2C)=C([C@@H](C){15}CO)C{12}[C@H]3O SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C)CC3 SMILES C[C@@H]({17}CO)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O SMILES C/C(=C\{15}CO)CC/C1=C(C=O)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES NC(=O)CC{4}C(N){5}CO SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O SMILES C/C=C\C=C\{1}C(=O)O SMILES O{8}CCC1=C{3}C(O)={4}C(O)C=C1 SMILES O={8}C(O)C1=CNC2=CC=CC=C21 SMILES COC[C@@H]2CCC\3C{8}[C@H](O){9}[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23 SMILES CC(C)CCCCC[C@@H](O)C{1}C(O)=O SMILES C=C[C@@H]1[C@@H]2CCOC(C3=CO{1}[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO{51}[C@H]1O)=O)=O SMILES O=C1C=COC(C)={3}C1O SMILES C=CC(C)(O)CC/C=C(\C){1}C(=O)O SMILES O=C(OC)C(OC(C)=O){3}C(O)OCC(OC)=O SMILES O=C(OC){2}[C@@](C)(O){1}C(O)=O SMILES C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)({3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES O={2}C(O)C{1}NC1CCCCC1 SMILES C({1}O)(N)=O SMILES C[C@]5(C)C{22}C(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]23C)C4C5 SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES O=P{1}(O)(O)N SMILES C/C(C)=C/{1}CO SMILES C{2}C(O){1}CO SMILES O{2}C1=CC=CC=C1{7}CO SMILES O={1}C(O)CCCCCCCC{10}C(=O)O SMILES C{8}[C@]2(O)C{6}[C@@H](O)C1/C{11}(C(=O)O)=C\O{1}[C@@H](O)C12 SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C SMILES CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCC{1}CO SMILES OC{1}C(O)OC(CO)CO SMILES {11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O SMILES N{1}CCCNCCCCN SMILES CCCCC/C=C\C=C\{1}C(=O)O SMILES N[C@H]1{4}[C@H](O){5}[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C SMILES N#C{1}[C@@]1(O)/C=C\CC1 SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O SMILES C/C=C/{1}C(O)=O SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(O){5}[C@]12O | ||||
| Subst2 | * | 397 | 372 | @Subst2 | alias: another substituent | |
| spermidine 2,4,10-trideacetyltaxol A biotine carbamic acid methyl ester 10-hydroxyoleoside aglycon 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid tyrosol 3,4,5-trihydroxysalicylic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid ethyldiamine < untitled 0 > uracil (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol 2-methyl-3-hydroxybutyric acid 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid alaninol isolauric acid jasuroside aglycon proschiwalligenin PA3 (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 1-methylinosine 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 3,5-dihydroxy-6-methyloctanoic acid 4-formyl-4-imidazolin-2-one 5-hydroxymethyluracil 6S-menthiafolic acid 8-epidesacylcynaropicrin erythro-guaiacylglycerol hydroquinone lipid A sambacoside core structure syringaresinol wedeloside core structure (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-3,7-dimethyloct-6-en-1-ol 1,4-butandiol 125I Bolton-Hunter reagent 2,3-dihydroxy-2-methylbutanoic acid 2,4-dihydroxyphenol 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine 2-methyl-2-butenoic acid 25-hydroxy-hexacosanoic acid 3,4-dihydroxy-cis-cinnamic acid 4-hydroxy-2-methylenebutanoic acid 4-hydroxy-7-nitro-2,1,3-benzoxadiazol 5-(hydroxymethyl)benzene-1,3-diol 5-hydroxypyrogallol 6β-hydroxy-boschnaloside aglycon 7,8-dihydroxycoumarin 9-hydroxy-jasuroside aglycon ajugol aglycon anagalligenin A barrigenol R1 barringtogenol C camelliagenin A cis-p-coumaric acid coniferyl alcohol D-mandelonitrile euphorbin A aglycon 1 inner core isomyristic acid linker loganic acid aglycon maesasaponin core aglycon oleuropein aglycon core isomer pentitol plantarenaloside aglycon presenegenin protoaescigenin putranjivain A aglycon < untitled 1 > < untitled 2 > < untitled 3 > sweroside aglycon threo-guaiacylglycerol thymine uracil-5-carboxylic acid volkenin aglycon β-D-thevetose (+)-1-hydroxy-pinoresinol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2S)-liquiritigenin (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (3S,4R)-1-aminohexane-3,4-diol (6S,9S)-vomifoliol 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid 1,3-propandiol 1,4-diaminobutane 1,5-pentandiol 11-hydroxy-phthioceranol 14-hydroxycretenolide 15-hydroxypentadecanoic acid 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,3-dihydroxymyristic acid 2,4,6,8-tetramethylhexacosanoic acid 2,4,6-trimethylcerotic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-(hydroxymethyl)acrylonitrile 2-(p-tolyl)ethylamine 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-hydroxy-tetrahydrofuran 2-methyl-butanoic acid 2-methylserine 2Z-foliamentic acid 3,4-dioxocyclobut-1-ene-1,2-amine 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3,5-dihydroxybenzyl alcohol 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-9-methylicosa-4,8-dien-2-ol 3S-hydroxy-L-asparagine 4-acetamido-3-hydroxy-3-methyl-5-oxoproline 4-[2-(4-cyanophenyl)vinyl]aniline 5,25-stigmastadienol 5-(hydroxymethyl)benzene-1,2,3-triol 6-deoxy-D-glycero-L-threo-4-hexosulose 6-deoxy-HexN 6-methylptaquilosin 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid 8-epihastatoside aglycon 8-phenyloctan-1-ol acetylaminofluorene akebonoic acid all-trans-crocetin amycolamicin aglycon 2 Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex arabinan (ID 31426) bellidifolin biotin C31-HPA coniferol crepiside C aglycone deacetylmetaplexigenin deidaclin aglycon diethylamine gardoside aglycon gaudichaudioside B aglycone gaudichaudioside E aglycone guaiacylglycerol hastatoside aglycon heptylamine, 1-aminoheptane hydroconiferyl alcohol icariside B1 aglycone icariside B2 aglycon isononanoic acid (iso-9:0) isorhamnetin jaspofoliamoside C aglycon core jasuroside G aglycon L-lysinamide L-norvaline luteolin mussaendoside P aglycon mussaenosidic acid aglycon N(tele)-nitro-L-histidine neuraminic acid 1,5-lactam nicotinic acid penstemoside aglycon pentahydroxydiphenic acid pregn-5-en-3β,16β-diol-20-one repandusinic acid A aglycon side peptide chain sinapic alcohol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > stigmasterol tetraphyllin B aglycon undecaprenol urospermal A valoneic acid α-L-cinerulose | 28 10 9 8 7 6 6 5 5 5 5 5 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{1}CCCNCCCCN SMILES CC1=C2{10}[C@@H](O)C(=O)[C@@]3(C)C({1}[C@H](O){2}[C@](O)(C{13}[C@@H]1O)C2(C)C){4}[C@]1(O)CO[C@@H]1C{7}[C@@H]3O SMILES O={1}C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12 SMILES CO{1}C(N)=O SMILES O={7}C(O)C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)/C1=C/{10}CO SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C{13}[CH](O)/C=C(C)/{16}C(O)=O SMILES O{8}CCC1=CC={4}C(O)C=C1 SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1 SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES {2}NCC{1}N SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES [H][C@](C)({10}CO)[C@@H]1C{5}[C@H](O)[C@H](C)[C@H]1{7}CO SMILES C{4}C(O)C(C){1}C(=O)O SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O SMILES N{2}C(C){1}CO SMILES CC(C)CCCCCCCC{1}C(=O)O SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1 SMILES CC1(C{22}[C@@H]([C@@]2({16}[C@@H]({15}[C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC{3}[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O){28}CO)O)C SMILES {4}O[C@H]1C{6}[C@@H](O)/C({2}[C@H](O){3}[C@H]1O)=C\C#N SMILES Cn3cnc1c(ncn1C2O[C@H]({3}CO){5}[C@@H](O)[C@H]2O)c3=O SMILES O{4}C1=C(C)C(C(C)(C)CC1=O)=O SMILES O{4}C1=C(C)C(C(C)(C)C{5}C1=O)=O SMILES C=C{6}C(O)(C)CC/C=C({2}CO)/{1}C(O)=O SMILES CCC(C){5}C(O)C{3}C(O)C{1}C(=O)O SMILES CCC(C){5}C(O)CC(O)C{1}C(=O)O SMILES O=Cc1c{1}[nH]c(=O)[nH]1 SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES O{1}C1=CC={4}C(O)C=C1 SMILES C[C@H]1{5}[C@H](O)C[C@@H](C({9}CO){10}CO)[C@@H]1{7}CO SMILES COC1=CC(C2C3COC(C4=CC(OC)={104}C(O)C(OC)=C4)C3CO2)=CC(OC)={54}C1O SMILES C=C3{15}[C@H](O)[C@@]24CCC1[C@@](C)(C{2}[C@H](O)C[C@@]1({19}C(=O)O){18}C(=O)O)C2CC{13}[C@]3(O)C4 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES C=CC(C)(O)CC/C=C(CO)/{1}C(O)=O SMILES {1}C(O)CCCO SMILES N{1}C(=O)CCC2=CC=C(C(I)=C2)O SMILES C{3}C(O){2}C(C)(O){1}C(=O)O SMILES O{4}C1=CC={1}C(O){2}C(O)=C1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1 SMILES C/C=C(C)/{1}C(=O)O SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1 SMILES C=C(C{4}CO){1}C(=O)O SMILES O=N(=O)c1cc{4}c(O)c2nonc12 SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1 SMILES C[C@]1([H])C{6}[C@](O)([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H] SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1 SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](C{9}CO){10}CO)C1 SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@H](C{8}[C@@]2(O)C)O)[H] SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6({28}[C@H](O)O5)[C@H]4CC(C)(C)C{22}[C@@H]6O SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES CC1(C)C{22}[C@H](O)[C@@]2({28}CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC{3}[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1 SMILES COC1=CC(/C=C/{9}CO)=C{3}C(O)={4}C1O SMILES O{7}[C@H](C1=CC=CC=C1)C#N SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O SMILES CC(C)CCCCCCCCCC{1}C(=O)O SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O SMILES C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C{16}[C@@H](O)[C@@]4({28}[C@@H](O)O5){22}[C@@H](O){21}[C@@H]6O SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES OCC(O)C(O)C(O){1}CO SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC[C@H]2C SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES O={2}C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)({52}C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2 SMILES N{7}CC/C1=C/CN([C+](N)N)C1 SMILES O=C(NC1=O)C=C{1}N1 SMILES {1}N(C=C(C=O)N1)C1=O SMILES O=C1C2=CO{1}[C@@H](O)[C@H](C=C)[C@]2([H])CCO1 SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O SMILES Cc1c{1}[nH]c(=O)[nH]c1=O SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1 SMILES CO[C@H]1[C@H](O)[C@@H](O)O{1}[C@@H](O)[C@@H]1O SMILES O{54}C1=C(OC)C=C([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@H](C3=CC={54}C(O)C=C3)C1 SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O SMILES CCCCCCCCC/C=C\CCCCC{3}[C@@H](O){2}[C@@H](O)[C@@H](N){1}CO SMILES {1}NCC[C@H](O)[C@H](O)CC SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@H](C)O)C SMILES O={2}C(O)C2Cc1ccccc1C[C@H]2{1}C(=O)O SMILES {1}C(O)CCO SMILES N{1}CCCCN SMILES {5}C(O)CCCC(O) SMILES C=C1C(=O)O[C@]23C[C@H]1CCC({14}CO)=C2C(=O)C=C3C SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C SMILES O=C1C{2}C(O)C/C={5}C1/O SMILES CCCCCCCCCCCC(O)C(O){1}C(=O)O SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O SMILES CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C){1}C(=O)O SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O SMILES C=C(C#N){1}CO SMILES Cc1ccc(C{1}CN)cc1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES O{2}C1OC{4}C{3}C1 SMILES CCC(C){1}C(=O)O SMILES C[C@@](N)(CO){1}C(=O)O SMILES O={1}C(O)/C(C)=C\CC/C(C)=C/{8}CO SMILES {1}Nc1c({2}N)c(=O)c1=O SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O SMILES OCc1{7}cc(O)cc(O){2}c1 SMILES O=C1{3}C(O)=C(C)OCC1 SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H]({2}N){1}C(=O)O SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O SMILES O={1}C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O SMILES C{4}Nc2ccc(/C=C/c1ccc(C#N)cc1)cc2 SMILES C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES C{4}[C@H]1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O)C1=O SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3 SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)CC(=O){5}[C@]12O SMILES O{1}CCCCCCCCC1=CC=CC=C1 SMILES CC(=O){2}Nc1ccc3c(c1)Cc2ccccc23 SMILES C=C5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O SMILES C=C2CC{6}[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/{1}C(C(C)C)NC1=O)[C@@H]23 SMILES O{5}C1=C{7}C={8}C(C2=C1OC3=C(C2=O){1}C(O)=CC(OC)=C3)O SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O SMILES C=C1C{8}[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)={3}C(O)C[C@@H]12 SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES N#C{1}[C@]1(O)/C=C\CC1 SMILES {2}NCC{1}N SMILES O={11}C(O)C1=CO{1}[C@H](O)[C@@H]2[C@H]1C{7}[C@H](O)C2=C SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)(C)C{3}[C@H](O)C[C@]12C SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O SMILES CCCCCC{1}CN SMILES COc1cc(ccc1O)CC{9}CO SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O SMILES O{3}[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1 SMILES CC(C)CCCCC{1}C(O)=O SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O SMILES O{1}[C@H]1/C([C@H](C{7}C(O)=O)C({11}C(O)=O)=CO1)=C/C SMILES O{5}[C@@H]1[C@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1 SMILES C(CC{2}N)C[C@@H](C(=O)N)N SMILES CCCC({2}N){1}C(=O)O SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O SMILES C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O){3}[C@H](O)C6(C)C)C5)C)=O)=O SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES {2}N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2){1}C(=O)O SMILES O{2}[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 SMILES O={1}C(O)C1=CN=CC=C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{5}C(O){6}[C@]12O SMILES O={57}C(C1=CC(C2={6}C({5}C(O)={4}C(C=C2{7}C(O)=O)O)O)={56}C(O){55}C(O)=C1)O SMILES CC([C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES O={5}C(O)/C=C(\{4}C(=O)O)[C@H]1c2c(c{53}c(O){54}c(O){55}c2O)C(=O)O[C@@H]1{1}C(=O)O SMILES COC1={4}C(O)C(OC)=CC(/C=C/{9}CO)=C1 SMILES C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O){9}cccc3c4=O SMILES C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\{1}CO SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O SMILES CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCC{1}CO SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O SMILES O={1}C(O)CSCCC{7}C(O)=O SMILES OC{1}C(O)OC(CO){4}C(O)CO SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1 SMILES O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\{15}CO SMILES OC1=C(O)C=C({107}C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3{57}C(O)=O)C=C2{7}C(O)=O)=C1 SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)CC1=O | ||||
| Subst3 | * | 49 | 44 | @Subst3 | alias: another substituent | |
| dioxocyclobutylaminomethanol 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (-)-epicatechin 2,4-diaminobutanoic acid, DABA 4-azaheptane-1,7-diamine lipid A-core oleuropein aglycon core isomer POIA aglycon (+)-catechin (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol 10-hydroxyhastatoside aglycon 2-(4-fluorophenyl)ethanamine 2-(hydroxymethyl)acrylonitrile 2-hydroxy-methyl-propiononitrile 2-methyl-2-butenoic acid 2-[(carbamoylmethyl)amino]acetamide 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 3-hydroxy-3-phenylpropanoic acid 4-hydroxyphenyl-glycine 6R-menthiafolic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6S-menthiafolic acid gaudichaudioside C aglycone hexaarabinosyl motif (ID 31422) mussaenosidic acid aglycon oligoglucan secologanic acid derivative B < untitled 0 > | 6 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES SMILES NC1C(=O)C(=O){1}C1O SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1 SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O SMILES N{4}CCC(N){1}C(=O)O SMILES N{1}CCCNCCCN SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES C/C=C\1C{1}N[C@@H]1C(=O)O SMILES O{3}[C@@H]1[C@@H](C2=CC={54}C(O){53}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)={8}C3)C1 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)CC(=O){5}[C@]12O SMILES N{1}CCc1ccc(F)cc1 SMILES C=C(C#N){1}CO SMILES C{2}C(O)(C#N)C SMILES C/C=C(C)/{1}C(=O)O SMILES {1}NC(=O)C{2}NCC({3}N)=O SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES O={1}C(C{3}C(O)C1=CC=CC=C1)O SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1 SMILES C=C{6}[C@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)C[C@H](O)C[C@]12C SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES O{1}[C@H]1C(C=C)[C@H](C{7}C(O)=O)C(C(OC)=O)=CO1 SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O | ||||
| Subst4 | * | 10 | 10 | @Subst4 | alias: another substituent | |
| 2,4-diaminobutanoic acid, DABA (-)-epicatechin 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 3-chloro-4-hydroxyphenyl-L-glycine 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne linker-peptidoglycan (ID 31425) < untitled 0 > | 4 1 1 1 1 1 1 | SMILES N{4}CCC(N){1}C(=O)O SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1 SMILES C#CCOCCOCCOC{1}C SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1{6}C(N)=O | ||||
| Subst5 | * | 0 | 0 | @Subst5 | alias: another substituent | |
| no alias variants are populated | ||||||
| Subst | * | 9936 | 9648 | @Subst | alias: another substituent | |
| undecaprenol 2-aminopyridine O-antigen quillaic acid lineolon dolichol delphinidin O-methyl phosphamide (OHPO(NH2)OMe) digitoxigenin 3-aminopropanol bayogenin isorhamnetin genistein quinovic acid β-sitosterol protein astramembrangenin jujubogenin presenegenin des-O-methylanhydroicaritin core oligosaccharide gypsogenin medicagenic acid pelargonidin sordaricin 3,5-dihydroxydecanoic acid tigogenin protoaescigenin deacetylmetaplexigenin naringenin 25R-furost-5-en-3β,22α,26-triol pomolic acid cholesterol 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid oleandrigenin phenylethanol solasodine 25R-furost-5-en-3β,22,26-triol sarcostin aminopyridine daidzein isolineolon undecan-1,11-diol oleuropein aglycon core resveratrol ursolic acid barringtogenol C luteolin ruscogenin 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol alaninol gypsogenic acid pergularin primulagenin A 4-nitrophenol adenine calogenin saikogenin F anhydroicaritin harpagide aglycon rogerson aglycon salicyl alcohol 2-methylbut-3-en-2-ol 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 5-aminopentanol= SMILES NCCCCC{1}O aucubin aglycon diphytanol platycodigenin theasapogenol E (E)-2-(2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 15β-hydroxylineolon 5-aminopentanol caudatin cholest-5-ene-1β,3β,16β,22S-tetrol D-mandelonitrile emodin L-alaninol narthogenin propanolamine sarsasapogenin 2-aminobenzamide biotin eriodictyol eugenol gitogenin gitoxigenin hydroquinone oleanolic acid oxytrogenin quercetagetin strophanthidin 7,3',4'-trihydroxy-isoflavone caloporoside aglycon cis-p-coumaric acid cynanchogenin diosmetin ergosterol geraniol malvidin neoruscogenin proschiwalligenin PA3 pyrocincholic acid scutellarein sophoradiol yamogenin (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid 20S,24S-epoxy-dammaran-3β,6α,12β,25-tetrol 3,7,11,15,19,23,27-heptamethyl-octacosa-2Z,6Z,10Z,14Z,18E,22E,26-heptaen-1-ol 3β,6α,16β,24(S),25-pentahydroxycycloartane abrisapogenol E biotin-PEG6-amine cyclamiretin A duranterectoside aglycon furosta-5,25(27)-dien-1β,3β,22,26-tetrol paulic acid pennogenin piceol spergulagenic acid trans-zeatin tyrosol chichipegenin cichorigenin cotylenol hesperetin isonarthogenin isopimara-7,15-diene-3β,19-diol kudzusapogenol A nuatigenin uzarigenin 25R-5α-furostan-2α,3β,22,26-tetrol 25R-5α-furostan-3β,22,26-triol 25R-spirost-5-en-3β,26R-diol abrisapogenol B hexahydroxydiphenic acid hydroxyhebevinogenin isoliquiritigenin loganic acid aglycon petunidin phloretin phytolaccagenic acid piceatannol polygalacic acid protoprimulagenin A stigmasterol sweroside aglycon theveside aglycon tomatidine Δ16-digitoxigenin (+)-1-hydroxy-pinoresinol (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 25R-furost-5-en-1β,3β,22,26-tetrol 25R-spirost-5-en-3β,17α,26R-triol 3,4-dihydroxyphenylglycol 6-hydroxyluteolin acacetin baicalein dihydrozeatin hecogenin inner core naphthalene-1,4,5-triol neofusapyrone aglycon olean-12-en-3β,11α,16β,23,28-pentol saikogenin G tartronaldehydic acid acetal (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 10-hydroxy-oleoside aglycon 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-deoxystreptamine 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol 25S-5β-furostan-3β,22α,26-triol 25S-ruscogenin 5,6,8-trihydroxy-7-amino-hexanoic amide 6-hydroxy-genistein 6E,10E,14Z-20-hydroxy-geranyllinalool acacic acid acacic acid 21,28-lactone agigenin akebonoic acid anagalligenin A ascosteroside C aglycon cannogenin chlorogenin cinnamic alcohol cleroda-3,14-dien-6S,13S-diol cyclocanthogenin DDMP demissidine formononetin isopimara-7,15-diene-2α,3β,19-triol lipid A matairesinol mesembryanthemoidigenic acid olean-12-en-3β,16α,28-triol-30-oic acid olean-12-en-3β,28-diol oleoside aglycon phialotide A, B, C, D aglycon protobassic acid protoconstipatic acid purine saikogenin E sinapic alcohol soyasapogenol E tricetin (+)-pinoresinol (-)-lyoniresinol 16-hydroxyisopimar-7-en-19-oic acid 16α-hydroxymedicagenic acid 2,4-dihydroxyphenol 2,4-dinitrophenol 25S-furost-5-en-3β,22,26-triol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid 3,4-dihydroxy-cis-cinnamic acid 4-aminobutanol 5-aminopentanol= SMILES NCCCC{1}CO 6-mercaptohexan-1-ol 6R-linalool all-trans-crocetin chrysin chrysoeriol cis-resveratrol complogenin coniferyl alcohol ginsenoside Rh2(R) aglycon glaucogenin A gymnemagenin HT2 toxin mussaenosidic acid aglycon N-(2-hydroxyethyl)-2-aminoethylphosphonic acid okanin phenolphthiocerol dimycocerosate pinoresinol priverogenin B putrescine pyridoxine rubranol saikogenin D < untitled 0 > Δ16-adynerigenin (+)-taxifolin (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (S)-convolvulinolic acid (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 12-hydroxy-all-trans-farnesol 12-hydroxysaphenic acid 1H-indole-2,3-diol 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] 25R-5α-furostan-3β,22α,26-triol 25S-5α-furostan-2α,3β,22,26-tetrol 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid 4-epihederagenin 4-hydroxy-2-methylenebutanoic acid 4-methylumbelliferone, hymecromone 5-hydroxypyrogallol 6,7-trans-nerolidol 6-hydroxydaidzein 6-hydroxykaempferol 6R,9R-3-oxo-α-ionol 7-oxoisopimara-8(9),15-diene-3β,19β-diol alliogenin anagalligenin B aoba alcohol auramycinone betulafolienetetrol B blumenol C C13 lipid analog carbonic acid cerebronic acid chrysopanol cimigenol cis-zeatin cynafogenin dimerumic acid egonol enterobactin flavaprenin flavonol fusapyrone aglycon geniposidic acid aglycon gentiopicroside aglycon gentisein glycitein hypolaetin indole-3-acetic acid isoscutellarein longispinogenin machaerinic acid murolic acid nicotinic acid (N-linked) olean-12-en-2β,3β,28-triol outer core oxalic acid phenylacetothiohydroximate phialotide F, G, H aglycon pinocembrin pseudojujubogenin quercitin scandoside aglycon < untitled 1 > spirosta-5,25(27)-diene-1β,3β,23S,24S-tetrol spirosta-5,25(27)-diene-1β,3β,23S-triol sulfurmycinone unspecified moiety urdamycinone E aglycon yunganogenin C (+)-epipinoresinol (+)-syringaresinol (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (2S)-liquiritigenin (2S,3R)-3-hydroxy-2-methylbutanoic acid (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (2S,4S)-N-(1-carboxyethyl)alanine (E)-3-[4-oxyphenyl]prop-2-eneisonitrile (R)-3-aminobutyric acid (S)-peucedanol 11-(anthracen-9-ylmethoxy)undecan-1-diol 16-oxodammar-23-en-3β,20S,25,30-tetrol 2,16-dihydroxyhexadecanoic acid 2,4,5-trichlorophenol 2,4,7-triamino-5-hydroxyoctandioic acid 2,4-dichlorophenol 23-oxo-olean-12-en-3β,16α,22α,28-tetrol 23S,24S-dihydroxy-25S-ruscogenin 25S-5α-furostan-3β,22,26-triol 25S-5β-furostan-3β,22,26-triol 2S-aminododecanol 2β,23-dihydroxy-acacic acid 21,28-lactone 3,4,7,8-tetrahydroxy-ethylbenzene 3,4-dichloroaniline 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol 4-azaoctane-1,8-diamine 4-hydroxy-benzyl-carbamate 5,5-trans-fused cyclic lactone euphane triterpene 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene 5α-spirostan-2α,3β,6β-triol 6-allyl-1,3-benzodioxol-5-ol 6-deoxy-heptitol 6-hydroxyhexanoic acid 6-sulfanylhexanol 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxycoumarin 7-methyllumazine 8-epikingisidic acid aglycon 8E-decaene-4,6-diyn acrylic acid allo-murolic acid betanin carnemycin A, B, C aglycon cerevisterol cincholic acid CoA (substituted at S) collinsogenin coroglaucigenin damarenediol II debenzoylpaeoniflorigenin digoxigenin gossypetin hispidulin hosenkol A kijanolide lariciresinol laricytrin limocitrin liquiritic acid mogrol naphthalene-1,8-diol neogitogenin olean-12-en-2β,3β,16α,24-tetrol-28-oic acid olean-12-en-3β,16β,22β,24-tetrol periplogenin protobassic acid28 rotundic acid saikogenin B saikogenin C schidigeragenin C < untitled 2 > < untitled 3 > < untitled 4 > stemphol stillingic acid swertiamarine aglycon tenacigenin B viburtinoside II aglycon (+)-isolariciresinol (-)-rhododendrol (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (3R)-3-hydroxy-5-phenylpentanoic acid (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (6S,9S)-vomifoliol (E,E)-farnesol (R)-3-hydroxy-undecanoic acid (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (S)-4-hydroxymandelonitrile 1,4-dihydroxy-2-cyclopentene-1-carbonitrile 1-methyl -D-prolinamide 11-chloroarcyriaflavin A 125I Bolton-Hunter reagent 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 13-hydroxymethyl-betolide 15-hydroxysarsasapogenin 16-epi-acacic acid 21,28-lactone 16-hydroxynorisopimar-7-en-4-ol 16α-hydroxygypsogenic acid 16α-hydroxyisolineolon 17-hydroxy-ricinoleic acid 18R-hydroxydihydroalloprotolichesterinic acid 18S-hydroxyneodihydroprotolichesterinic acid 19-hydroxyisopimara-7,15-dien-3-one 19-oxo-dammar-24-en-3β,20S-diol 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid 2,2-dihydroxypropane 2,3,4-trihydroxybutanoic acid 2,3-dihydroxybenzoic acid 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester 2-heptyl-4,6-dihydroxybenzoic acid 20R-protopanaxatriol 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol 21-deoxytrillenogenin 23-hydroxylongispinogenin 25R-furost-5-en-3β,17α,22,26-tetrol 25S-furost-5-en-3β,22α,26-triol 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid 3',4',5'-tridemethylpodophyllotoxin 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid 3β-tomatid-5-enol 4'-hydroxyflavanone 4,4'-diapolycopenedioic acid 4-(1,2-dihydroxyethyl)benzene-1,2-diol 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 4E,8E-sphingadienine-C18 5,6,7,8-tetrahydroxycoumarin 5,6-dihydrolineolon 5,7,8-trihydroxycoumarin 5,7-dihydroxy-2-isopropylchromone 5α-spirost-25(27)-en-1β,3α-diol 6,8-dihydroxy-3-hydroxymethylisocoumarin 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid 6S-linalool 6α-hydroxygeniposidic acid aglycon 6β-hydroxy-boschnaloside aglycon 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxyflavone 8-aminooctyl-BODIPY conjugate 8-epidesacylcynaropicrin adynerigenin arabinogalactan arcyriaflavin A asperuloside aglycon azide brassicasterol brassinolide C28-HPA camelliagenin A campesterol castasterone catechol cis-miyabenol C clerosterol colletobredin aglycon conduritol F coniferol core oligosaccahride curcumin deacetylnomilinic acid deoxyneofusapyrone aglycon digitalis-like aglycon epicoccamide aglycon epipyrone aglycon F-16438 A aglycon halorosellin B aglycon hexadecanol hirsutanonol hosenkol B hovenolactone hypoxanthine ilexgenin B ilexosapogenin A indigotide B aglycon indigotide G, H aglycon lucidin lumichrome lunalide aglycon macrophyllosaponins aglycon maesasaponin core aglycon malbrancheogenin N-methyl-4-propyl-L-proline N6-isopent-2-enyladenine neotigogenin neriumogenin A nortangeretin olean-12-en-3β,11α,16α,23,28-pentol olean-12-en-3β,22β-diol-29-oic acid p-coumaric alcohol p-coumaryl alcohol pelargonin phenylethane-3,4,7,8-tetrol phloroglucinol polycavernoside A aglycon pregn-5-en-3β,20α-diol pregna-5,16-dien-1β,3β-diol-20-one serratagenic acid siaresinol < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > soladulcidine spinasta-7,22-diene strictosidinic acid aglycon syringaresinol syringetin thiophenol trans-zeatin (9-protonated) tricin urospermal A vanillic acid virescenoside V, Z14 aglycon vomifoliol woorenoside I-IV aglycon zearalenone γ-rhodomycinone (+)-abscisic acid (+)-corynomycolic acid (+)-fraxiresinol (+)-lariciresinol (+)-lyoniresinol (+)-medioresinol (+)-oleuropeic acid (+)-rhododendrol (+/-)-abscisic acid (-)-dehydrodiconiferyl alcohol (-)-olivil (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (25R)-5β-spirostan-3β-ol (25S)-furost-5-en-1β,3β,22,26-tetrol (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (2R)-2-(1H-indol-3-yl)propanoic acid (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (3R)-oct-1-en-3-ol (3R,5R)-3,5-dihydroxydecanoic acid (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (3β,5β,25S)-furost-20(22)-en-3,26-diol (4S)-4,5,8-trihydroxytetralone (R)-peucedanol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone 1-hydroxy-6R-linalool 1-hydroxymatairesinol 10-hydroxyoleoside aglycon 11(S)-convolvulinolic acid 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide 15-deoxoeucosterol 16α-hydroxy-olean-12-en-30,28β-lactone 16α-hydroxy-protobassic acid 18S-hydroxydihydroprotolichesterinic acid 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid 1H-indole-3-acetonitrile 2',3,4,4'-tetrahydroxychalcone 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan 2'-hydroxy-genistein 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene 2,3-butanediol 2,3-dihydro-S-menthiafolic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxybenzophenone 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one 2-(1,2-dihydroxyethoxy)propane-1,3-diol 2-(2-hydroxyphenyl)-ethanol 2-(4-trifluoroacetamido-phenyl)ethanol 2-amino-2-deoxy-2-C-methyl-pentonic acid 2-hydroxylaminodinitrotoluene 2-methylbenzene-1,4-diol 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol 20-hydroxyecdysone 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione 21β-hydroxyursolic acid 22-oxo-olean-12-en-3β,24-diol-29-oic acid 24-hydroxy-glycyrrhetic acid 25-hydroperoxydammar-23-en-3β,12β,20S-triol 25R-5α-furostan-2α,3β,6β,22,26-pentol 25R-5α-furostan-3β,6β,22,26-tetrol 25R-5α-spirostan-1β,3β-diol 25R-5α-spirostan-3β,6β-diol 25R-furost-5,20(22)-dien-3β,26-diol 25R-spirost-5-en-3β,14α-diol 25R-spirost-5-en-3β,23S-diol 25S-5α-furost-20(22)-ene-2α,3β,26-triol 27-hydroxyoleanolic acid 28-norolean-12-en-3β,18β-diol-16-one 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid 3,15,16-trihydroxyhexadecanoic acid 3,4,5-trihydroxybenzoic acid 3,4-dichlorophenol 3,5,7-trihydroxychromone 3,7β-dihydroxy-18β-glycyrrhetinic acid 3-(6-hydroxybenzofuran-5-yl)-propionic acid 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy-13E-eicosenoic acid 3-hydroxy-26-oxo-kijanolide 3-hydroxy-5-methyl phenol 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol 3R-hydrangenol 3S-hydrangenol 3β,13β,28-epoxy-16α,30-oleananetriol 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien 3β,6α,16β,25-tetrahydroxycycloartane 3β-hydroxyurs-20-en-28-oic acid 4,15'-dihydroxyfarnesyltoluquinol 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol 4-(hydroxymethyl)phenol 4-formyl-4-imidazolin-2-one 4-hydroxy-benzyl-thiocarbamate (Z) 4-hydroxylaminodinitrotoluene 4S,8S,12S,16S,20S-pentamethylheptacosanol 5,25-stigmastadienol 5,6,7,2'-tetrahydroxyflavone 5α-oleandrigenin 5β-spirostan-3β-ol 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,7,8-trihydroxycoumarin 6-hydroxyflavone 6-hydroxypurine 6E,10E,14Z-20-hydroxy-3S-geranyllinalool 6R,9S-3-oxo-α-ionol 7,4'-dihydroxyflavone 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one 7-hydroxy-4-methylcoumarin 7-hydroxycoumarin (umbelliferone) 7-hydroxyflavanone 8-hydroxydeca-2E,4Z-dienoic acid 8-hydroxygeraniol 9,11-dehydromanogenin 9-decen-1-ol abrusogenin acovenosigenin adinaic acid adipic acid ajugol aglycon aloesin aglycon alternariol anemarrhenasaponin I aglycon antirrhinoside aglycon asiatic acid azukisapogenol blumenol bupleurogenin A burnettramic acid A aglycon camelliagenin E cinnamyl alcohol citronellal conduritol A cosmosporaside C, D, E aglycon crotonic acid cynajapogenin A cytogenin damarenediol I dammar-23-en-3β,6α,12β,20S,25-pentol dammaran-3β,6α,12β,20S,24,25-hexol deoxyfusapyrone aglycon dihydrozeatin (9-protonated) diorcinol diphyllin dodecan-2S-ol ECA (ID 32158) eicosanol epicoccamide A, B, C aglycon epitrillenogenin eschweilenol C aglycon esculetin euphane-type triterpene euxanthone fisetin fomitoside H, I aglycon fomitoside K aglycon fridamycin E gibberellin A34 glaucogenin C glucobrassicin aglycon helminthosporoside aglycon hexadecan-1,16-diol hexan-1,6-diol hormodin hosenkol C iezoside aglycon isorhamnetinPosition isosakuranetin L-mandelonitrile L-threonic acid 1,4-lactone lotogenin lup-20(29)-en-3α-ol-23,28-dioic acid magnolol malfilamentoside A aglycon manogenin marmesin medicarpin metacrylic acid morin morolic acid mussaendoside A aglycon N6-benzyladenine neoglucobrassicin aglycon neohecogenin neriumogenin B neurosporaxanthin nicotinic acid nitrous acid norathyriol O-(4-nitrobenzyl)hydroxylamine O-antigen (ID 29298) octadecane-1,2-diol olean-11,13(18)-dien-3β,24-diol-30-oic acid olean-12-en-3β,16α,22α,23,28-pentol OPS linker orellanine orobol ouabagenin p-hydroxystyrene parietin patriscabrol peonidin peptide pestaloside aglycon phenylacetic acid phosphamide phyllaemblic acid plantarenaloside aglycon platyphyllone pleurogenin polysaccharide pregn-5-en-3-ol-20-one pregn-5-en-3β,16α,20S-triol pregna-5,16-dien-3β-ol-20-one protein (VSG) protopanaxadiol R-(-)-5-hydroxymellein R1-barrigenol-23-oic acid ramamone rel-5-deoxy-(2R,3R,11S)-clitoriacetal rubrofusarin schidigeragenin A scopoletin shanzhiside aglycon silybin A silybin B skullcapflavone I skyrin < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > soyasapogenol B spirolaxine spirost-5-en-3β,14α-diol surculoside aglycon syringic acid tamarixetin taxifolin timosaponin E1 aglycon toralactone tracheloside aglycon trans-resveratrol uracil virgineone aglycon wistariasapogenol A α-ilexanolic acid β-ilexanolic acid (+)-10'-deoxyisolariciresinol (+)-5'-methoxyisolariciresinol (+)-catechin (+)-dehydrodiconiferyl alcohol (+)-epi-lupinine (+)-erysopine (+)-simulanol (+)-viridiflorol (-)-5'-methoxyisolariciresinol (-)-cis-chrysanthenol (-)-pinoresinol (1R)-3,5,5-trimethylcyclohex-3-enol (1R,2R,4R)-2,4-dihydroxy-1,8-cineole (1R,2R,4S,6R)-2,6-dihydroxyfenchane (1R,5S,6R)-5-(hydroxymethyl)-4,4,6-trimethyl-7-oxabicyclo-[4.1.0]heptan-2-one (1S,3R)-austrocortilutein (1S,3S)-austrocortirubin (1→2)-α-linked mannosyl chains (2-hydroxyethyl)trimethylammonium (2-methyl-5-nitrophenyl)methanol (22E,24R)-stigmast-7,22-dien-3α-ol (25R)-3β-hydroxy-5β-spirostan-12-one (2E)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2E)-2-hydroxylmethyl-6-hydroxy-6-methyl-2,7-octadienoic acid (2E)-3-(6-hydroxy-1-benzofuran-5-yl)acrylic acid (2E,4E)-5-methyl-6-oxohepta-2,4-dienoic acid (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (farnesol) (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2R:3R)-dihydroquercetin (2S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid (2S,3R)-dihydrodehydroconiferyl alcohol9' (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (2S,4R)-dihydroxypentanoic acid 1,4-lactone (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (3',4'-dihydroxyphenyl)butan-2-one (3R,6R)-trans-linalool-3,6-oxide (3R,6S)-cis-linalool-3,6-oxide (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (3S,5R,6S,9R)-megastigmane-3,9-diol (3S,6R)-cis-linalool-3,6-oxide (3S,6S)-trans-linalool-3,6-oxide (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (3β,5α,25S)-3-hydroxyspirostan-12-one (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (4-hydroxybenzyl)carbamothioic O-acid (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (E)-caffeyl alcohol (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (R)-2,7-dimethyloct-6-en-1-ol (R)-3,7-dimethyloct-6-en-1-ol (R)-4-hydroxymandelonitrile (R)-4-hydroxyphenyl-2-butanol (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (S)-3,7-dimethyloct-6-en-1-ol (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (S)-4-hydroxyphenyl-2-butanol (S)-torosachrysone (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (Z)-3-hexenol (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (Z)-6-hydroxyaurone 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol 1,2,12-trihydroxycalamenene 1,2,14,19-tetrahydroxyabietatriene 1,2,3,4,5,7-hexahydroxyxanthone 1,2-dehydrovirgineone aglycon 1,27-septacosandioic acid 1,3,5,6-tetrahydroxyxanthen-9-one 1,3,5,8-tetrahydroxyxanthone 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene 1,5,9-epideoxologanic acid 1,8-dihydroxy-11-methylanthron 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-cyano-1-hydroxy-2-cyclopentene 1-methylindolyl-3-acetothiohydroximate 1-naphtol 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] 1-tetradecanol 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam 10-hydroxymajoroside aglycon 11,14-icosadienoic acid 11-cyclohexylundecanoic acid 11-deoxoglabrolide 11-deoxyglycyrrhetic acid 11-hydroxy-7,9,13-hexadecatrienoic acid 11βH,13-dihydro-zaluzanin C 12-hydroxyjasmonic acid 12β-hydroxycimigenol 13-cis-crocetin 13-hydroxy-9,11,15-octadecatrienoic acid 14-hydroxy-isomargaric acid 15,16-dihydroxyisopimar-7-en-19-oic acid 15-acetyl-4-deoxynivalenol 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide 15-methylhexadecasphinganine 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-methylnonadecanoic acid 16α-hydroxy-23-deoxyprotobassic acid 17(20)-dehydrocryptogenin 17-hydroxyoctadec-9E-enoic acid 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one 18-hydroxylinoleic acid 1α-hydroxy-ent-13-epi-manoyl oxide 2'-methoxy-4,4',6'-trihydroxychalcone 2,2',3-trihydroxy-hexane-1,6-dioic acid 2,2,2-trifluoroacetic acid 2,2-dimethyl-2H-chromen-7-ol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,2-dimethylchromen-6-ol 2,3,4-trichlorophenol 2,3,6-trichlorophenol 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-dichlorophenol 2,3-dioxopropanoic acid acetal 2,4,5-dichloroaniline 2,4,5-trimethylresorcinol 2,4,6-trichlorophenol 2,4,7-triamino-5-hydroxyoctandoic acid 2,4-dichloroaniline 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4S-dimethyl-docos-2E-enoic acid 2,5,6-trimethylresorcinol 2,5-dichlorophenol 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol 2,5-dimethylresorcinol 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol 2,6-naphthalenediol 2-(hydroxymethyl)-3-propylphenol 2-(hydroxymethyl)-4-nitrotoluol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-azidoacetic acid 2-azidoethanol 2-chloroacetic acid 2-deoxyschidigeragenin C 2-ethyl-3-methylmaleimide 2-hydroxy-3-methylpentanoic (isoleucic) acid 2-hydroxyoctadeca-6,10-dienoic acid 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol 2-octyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-oxo-uncargenin A 2-[4-(hydroxymethyl)triazol-1-yl]ethanol 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol 20S-isocholesterol 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol 20β-olean-12-en-3β,23-diol-28,29-dioic acid 21-hydroxycimigenol 22-dihydroergosterol 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-witha-5,24-dien-1α,3β,20R-triol-olide 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide 22α,25R-spirosol-5-en-3β,23S-diol 22α-hydroxyoleanolic acid 22β-solasodine 23-acetylsolanidine 23-hydroxyursolic acid 23-oxo-olean-12-en-2β,3β-diol-28-oic acid 24-hydroxy-11-deoxoglycyrrhetic acid 24S,25S-spirostane-2α,3β,5α,6β,24-pentol 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone 25R-5α-furostan-2α,3β,22α,26-tetrol 25R-5α-furostan-3β,6α,22,26-tetrol 25R-5β-furostan-2β,3β,22,26-tetrol 25R-5β-furostan-3β,22,26-triol 25R-5β-furostan-3β,22α,26-triol 25R-cholest-5-en-3β,16β,22,22',26-pentol 25R-furost-5-en-2α,3β,22α,26-tetrol 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol 25R-furostane-2α,3β,5α,6β,22,26-hexol 25R-spirost-5-en-2α,3β-diol 25S-5α-furostan-3β,22α,26-triol 25S-5α-spirostan-2α,3β,6β-triol 25S-spirost-5-en-2α,3β,24S-triol 25S-spirost-5-en-3β,17,24R-triol 27-deoxyacetylacteol 27-hydroxyursolic acid 28-norolean-12-en-2β,3β,17,23-tetraol-16-one 2E,4E-decadienoic acid 2E-decaene-4,6-diyn 2R-hydroxy-tetracos-17Z-enoic acid 2R-hydroxynonadecanoic acid 2R-hydroxytricosanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-aminooctadecanol 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid 3'-prenylapigenine 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,16-dihydroxyhopane 3,4,5-trichloroaniline 3,5,6,7,8,4'-hexahydroxyflavone 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,5-dihydroxycinnamic acid 3,6-diisopropylpyrazine-2,5-diol 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol 3,7-dimethylocta-2Z,6-dien-1-ol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid 3-beta-hydroxy 16,17-alpha-epoxypregnenolene 3-deoxyhexitol 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid 3-hydroxy-dihydro-β-ionone 3-hydroxymethyl-2(5H)-furanone 3-methoxy-1,4-hydroquinone 3-methoxy-8-methylnaphthalene-1,2-diol 3-methoxyindole 3-methyluracil 3-oxo-20(S)-protopanaxatriol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 3-phenylpropan-1-ol 3R,5R-dihydroxydecanoic acid 3R-thunberginol I 3S,11S-ipurolic acid 3S-phyllodulcin 3S-thunberginol I 3α,11α-dihydroxylup-20(29)-en-28-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,20-dihydroxylupan-28-oic acid 3β,21β,24-trihydroxy-22-oxoolean-12-ene 3β,23-dihydroxy-urs-12-en-28-oic acid 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid 3β,7β,16β-trihydroxycholest-5-en-23-one 3β-hydroxymanool 4',5'-dihydro-4'-hydroxyascochlorin 4,4'-dihydroxybenzophenone 4,8-dihydroxy-3-methyl-dihydroisocumarin 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol 4-aminophenol 4-chlorothiophenol 4-deoxynivalenol 4-hydroxy-1,8-cineole 4-hydroxy-2,5-dimethylfuran-3(2H)-one 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile 4-hydroxybenzoic acid 4-hydroxybenzyl cyanide 4-hydroxyphenylpyruvic acid 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) 4-methylthiobutylthiohydroximate 4-methylumbelliferone 4-OH-glucobrassicin 4-oxo-β-ionol 4-oxonicotinamide 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one 5,4'-dihydroxyflavone 5,4'-dimethoxy-3'-prenylbiochanin 5,6,8-trihydroxy-3-methylisocoumarin 5,6-epoxy-9-hydroxyionol 5,7,2',6'-tetrahydroxyflavone 5-allylbenzene-1,2,3-triol 5-alpha-cholestan-3-beta-ol 5-heptylresorcinol 5-nitropyridone 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol 5α-furost-25(27)-en-1β,3α,22,26-tetrol 5α-furosta-25(27)-en-1β,3β,22,26-tetrol 5α-lanosta-8,24-diene-3α,21-diol 5α-pregnan-3β,14β,20-triol 5β-furostan-3β,22α,26-triol 6'-hydroxynorkurarinone 6,10-dihydroxy-3,9-diketo-ionol-4-en 6,7-dihydroxy-dihydrolinalool 6,8-dihydroxy-3-methylisocoumarin 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid 6-gingerdiol 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one 6-hydroxyflavanone 6-methyllumazine 6S-menthiafolic acid 6β,23-dihydroxytormentic acid 6β-hydroxyhovenic acid 6β-hydroxyipolamide aglycon 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7,8-dihydroxyflavone 7-desmethyldeoxyneofusapyrone aglycon 7-hydroxy-2-(2-phenylethyl)chromen-4-one 7-hydroxyugandoside aglycon 7-oxo-phenylethane-3,4,8-triol 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione 8-azido-octanol 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one 8-epi-torilolone 8-epiloganic acid aglycon 8-epitecomoside aglycon 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid 8Z-hexadecenoic acid 9-dehydroxyeurotinone 9-fluorenylmethoxycarbonyl (Fmoc) 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid 9Z,12Z,15Z-octadecatrienoic acid abutiloside D,F aglycon abutiloside E,G aglycon acetamide acremonin A acteol akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon aleurodiscal aglycon alpha-zearalenol Am,1-cyclo-D-ManaN3NAmA amycolamicin aglycon 1 anagalligenone anagalloside B aglycon apigenin apocynol A aquayamycin-type angucycline arbortristoside A, C aglycon arjunolic acid asperflavin aspergillusene A astraisoflavan astrapterocarpan atractyligenin avenacin A aglycon core avenacin B aglycon core bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 barbatoside aglycon benzylacetothiohydroximate beta-sitosterol beta-zearalenol betulaheptaprenol biochanin A bonaspectin aglycon core caflanone calotropagenin caralasigenin cardamonin carnemycin H aglycon catalpol aglycon cholest-5,24-diene-1β,3β,16β,22S-tetrol cholest-5-ene-3β,16β,22S-triol chondrillasterol chromane moiety cimiracemoside F,G aglycon cirsimaritin cis-pentaprenol (4cis, 0trans) citral colleflaccinoside aglycon colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon coniferyl aldehyde corotoxigenin corynomycolic acid coumestrol cucurbit-5-en-3β,22S,23R,24R,25-pentol cucurbitacin I cyclogalagenin cytosine C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 dammar-25-en-3β,12β,20S,24S-tetrol dammaran-3β,12β,20S,24,25-pentol deacetyl 16-dehydropregnenolone deacetylasperulosidic acid aglycone deacetylipecoside aglycon deacetylnomilin decaprenol decarboxyhydroxycitrinone dehydrodiconiferyl alcohol dehydroepiandrosterone demethylalangiside aglycon dendranthemoside B aglycon dermocybin di(2-hydroxyethyl)amine dictamnoside A aglycone dictamnoside B aglycone dihydroconiferyl alcohol dihydroferulic acid dihydrosarcostin dioxolane derivative diplazioside VII aglycon diplopimarane djalonensone dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon dumortierigenin echioidinin elaeicolaside A aglycon elenolic acid derivative emodinanthrone epi-holacurtine aglycon epi-vogeloside aglycon epicoccamide D aglycon ergostane dimer erinacine Q aglycon etoposide eupteleogenin eustomorusside aglycon exophilin A1 fagomine fraxinol furost-5-en-3β,14α,22R,26-tetrol furost-5-en-3β,14α,22S,26-tetrol furost-5-ene-3β,22,26-triol fusicoccin H aglycon fusicoccin Q aglycon gagaminin galactomannan galiridoside aglycon ganoderic acid C2 ganosinoside A aglycon gardoside aglycon geranylnerol gingkotoxin ginsenoside Rh2(S) aglycon glabrolide gliocladinin C aglycon glochidionolactone C,D aglycon glochidionolactone E,F aglycon glycan chain (ID 22503) glyscavin A aglycon glyscavin B aglycon glyscavin C gonocaryoside E core aglycon gotjawaside aglycon guaiacylglycerol H, sugar residue or OS unit hederagenin hederatriol hellebrigenin heptaprenol (4cis, 2trans) herbacetin hesperetin dihydrochalcone hexadec-7E-enoic acid holacurtine aglycon holocalin hongguanggenin honokiol hydroquinone TIIA hydroxyphthioceranic acid hydroxyphthioceranoic acid hyenic acid hypoxyloside G aglycon hyrcanoside aglycon icariside B1 aglycone icariside B2 aglycon indigotide A aglycon indole-3-acetate indole-3-carbaldehyde indole-3-carboxylic acid indole-3-propionate indole-3-pyruvic acid iridoid glycoside iriflophenone irilone isobutanol isocoumarin moiety isoferulic acid isomacedonic acid isonuatigenin isopatriscabrol isopentenyladenine isoxanthohumol jatropham joazeiroside A,B aglycon judaicin jujubogenin20 julibrogenin C katacine khafrefungin aglycon kijolanitol kinetin kinoin A kolokoside A aglycon kolokoside B aglycon kolokoside C aglycon kolokoside D aglycon l-borneol L-erythro-biopterin labdane-type diterpene 1 laetiposide E aglycon lamiridoside aglycon Lewis (x/y) antigen-O-antigen Lewis (y) antigen-O-antigen ligustaloside aglycon ligustroside aglycon linalool lipid-linked oligosaccharide lisianthioside aglycon litocholic acid lupa-12,20(29)-dien-3,28-diol maackiain machaerinic acid γ-lactone maclurin macrosporin maesopsin malsteroside A, B aglycon malvidin-4-vinylcatechol mayoside aglycone melittoside methyl (R)-2-hydroxypropanoate methylazoxymethanol methylophiopogonone A moracin M morusin mycophenolic acid mycosporine myrothecoside aglycon myxol N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine N-(4-aminobutyl)-2,3-dihydroxypropanamide N6-isopent-2-enyladenine (9-protonated) naphtalene-1,6-diol naphthalen-1,8-diol naphthaleneacetate narciclasine naringenin chalcone NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) nepetin neuraminic acid 1,5-lactam norlichexanthone noroleanolic acid notoginsenic acid novobiocin O-antigen (ID 3580) O-polysaccharide (ID 22025) O-side chain antigen (ID 332) obacunone olean-11,13(18)-dien-3β-ol-30-oic acid olean-12-en-2β,3β-diol-28-oic acid olean-12-en-3β,21α,24-triol-29-oic acid olean-12-en-3β,23-diol-22-one olean-9,12-dien-3β,21α,29-triol olean-9,12-dien-3β,21β,29-triol olean-9,12-dien-3β,21β-diol-29-oic acid oligoporin A aglycon oligoporin B aglycon oligoporin C aglycon olomoucine oroxylin A orthosporin p-anisyl alcohol p-azidobenzoic acid p-coumaryl aldehyde pantoyllactone penstemoside aglycon pentaprenol (2cis, 2trans) pentologenin phenolic phenylacetohydroximate phenylpropanothiohydroximate phenylpropanoxyhydroximate phialotide E aglycon phlomoside A aglycone phyllanthurinolactone aglycon phyllanthusol aglycon core phytolaccagenin picloram pierisformoside D-E aglycon pierisformoside F aglycon polycavernoside B aglycon polypeptide polyteichoate (ID 30451) pratensein pregn-5-en-3β,14β-diol-20-one pregn-5-en-3β,16β,20R-triol pregnan-3β,14β,15β,16α-tetrol-4-one pregnenolene protobioside aglycon protopanaxatriol questin R-(-)-mellein R-3-hydroxyundecanoic acid resorcinoside A aglycon rhamnocitrin rifampin rotundiogenin A rotundioic acid rubiadin sandaracopimara-8(14),15-diene-3β,7α,19-triol sandrosaponin II,VII aglycon sarcogenin sarmentogenin schidigerasaponin F aglycon scillarenin A secoisolariciresinol secologanin aglycon diacetal secologanoside aglycon securigenin serotonin sesquiterpene 1 sexangularetin shanzhiside aglycon11 siaresinolic acid sinapyl alcohol sinapyl aldehyde < untitled 20 > < untitled 21 > < untitled 22 > < untitled 23 > < untitled 24 > < untitled 25 > < untitled 26 > < untitled 27 > < untitled 28 > < untitled 29 > < untitled 30 > < untitled 31 > < untitled 32 > < untitled 33 > < untitled 34 > < untitled 35 > < untitled 36 > < untitled 37 > < untitled 38 > < untitled 39 > < untitled 40 > < untitled 41 > < untitled 42 > < untitled 43 > solanesol solaverol A sominone sophoricoside sordarin C aglycon sordarin E aglycon sphinga-4E,8E-dienine spirosta-5,25(27)-dien-1β,2α,3β-triol spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol sporormielloside aglycon sporuloside aglycon stauntogenin strictosamide aglycon styron taraxastane-3β,16β,20β-triol taraxastane-3β,20β,28-triol taurine terminolic acid testosterol tetradecane-1,13-diol tetrangomycin tetraphyllin B aglycon thalicogenin A1 thalictoside C aglycon thomandertriol threo-syringoylglycerol thunberginol I tibeticoside aglycone torosachrysone trans-p-menthane-7,8-diol transandrosterone trichobrasilenol triclosan trillenogenin triptotriterpenic acid B tumascone B ugandoside aglycon7 unidentified 12-hydroxytridecenoic acid unidentified macrolide unidentified oligosaccharide unknown urdamycin A aglycon urdamycinone B aglycon valoneic acid dilactone vanilin vavain vernoniol A2 virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon virescenoside Z5 aglycon vogeloside aglycon withaferin A xanthohumol xylapapuside B aglycon zeatin α-1,6-mannan backbone α-mycolic acid α-spinasterol α-vinyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a,5-pentamethyl-1-naphthalenepropanol β-cymaronic acid δ-lactone Δ16-8β-hydroxydigitoxigenin (+)-1-hydroxy-syringaresinol (+)-5,5'-dimethoxy-lariciresinol (+)-5-methoxy-lariciresinol (+)-8,8'-dimethoxy-secoisolariciresinol (+)-angelicoidenol (+)-cis-khellactone (+)-α-viniferin (-)-anymol (-)-dihydrocubebin (-)-epicatechin (-)-epipinoresinol (-)-epitaxifolin (-)-isolariciresinol (-)-lariciresinol (-)-massoniresinol (-)-perillic alcohol= SMILES CC([C@@H](CC1)CC=C1{7}CO)=C (-)-taxifolin (1'R)-1'-(3-hydroxy-4-methoxyphenyl)etane-1',2'-diol (10E,12Z)-carnemycin B aglycon (10Z,12E)-carnemycin B aglycon (13R)-tetrahydroberberrubine (13S)-tetrahydroberberrubine (1E,4E)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidothioic acid (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (1R,2R,4S)-2,4-dihydroxy-1,8-cineole (1R,2R,4S)-2-hydroxy-1,8-cineole (1R,2S,4R,5S)-2,6,7-trihydroxyfenchane (1R,2S,4S)-2-hydroxy-1,8-cineole (1R,2S,4S,6R)-2,6-dihydroxy-1,8-cineole (1R,3R)-1-mercaptocyclopent-4-ene-1,3-diol (1R,3R)-3-hydroxy-1-carboxybutyl (1R,3S,4S,6R)-6,9-dihydroxyfenchone (1R,4R,5S)-5-hydroxyfenchone (1R,4S,6R)-6-hydroxyfenchone (1R,6R,9R)-6,9,11-trihydroxy-4-megastigmen-3-one (1R,7R,10S)-11-hydroxyguai-4-ene-3,8-dione (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (1S,2R,4R)-2-hydroxy-1,8-cineole (1S,2R,4S,5R)-2,5-dihydroxy-1,8-cieole (1S,2S,4R)-2-hydroxy-1,8-cineole (1S,2S,4S)-2,6-dihydroxy-1,8-cineole (1S,2S,4S)-2,7-dihydroxy-1,8-cineole (1S,2S,4S,5R)-2,5-dihydroxy-1,8-cineole (1S,3R,4R)-8,10-dihydroxyfenchone (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-austrocortilutein (1S,3S,4R)-8,10-dihydroxyfenchone (1S,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile (1S,4R)-10-hydroxyfenchone (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanol (1S,4S,5R,6R,7S,10S)-trihydroxyeudesmane (1S,4S,5S,6R,7R,10S)-dihydroxymaaliane (1S,7R,8S,10S)-8-hydroxyguai-4-en-3-one (2-methoxy-6-vinylphenyl)methanol (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (22R,24E)-16β,22-epoxy-5α-cycloarta-24-ene-3β,26-diol (22R,24S)-22,25-epoxy-5α-cycloartane-3β,16β,24-triol (23S,24S,25S)-spirost-5-en-1β,3β,23,24-tetrol (24E)-stigmasta-7,24(28)-dien-3β-ol (24S)-24-ethyl-5α-cholesta-7,25-dien-3β-ol (24S)-3β,16β,24,25-tetrahydroxy-9,19-cyclolanost-6-one (25R)-3β,6α-dihydroxy-5α-spirostan-12-one (25R)-5α-spirostan-1β,2α,3β-triol (25R)-spirost-5-en-1β,2α,3βtriol (2E)-2-hydroxy-3-(4-hydroxyphenyl)acrylic acid (2E,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R)-2-hydroxy-2-methylbutanenitrile (2R)-liquiritigenin (2R,3E)-2-hydroxy-3-decenoic acid (2R,3R)-3-hydroxy-2-methylbutanoic acid (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (2R,3S,4E)-4-sphingenine-C18 (2R,5S)-2-(1,2S-dihydroxypropan-2-yl)-5-methylcyclohexan-1-one (2R,6ζ)-3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (2S) or (2R) O-methylphosphamide (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (2S,3R)-2-amino-9-methyloctadec-4-ene-1,3,8,9-tetraol (2S,3R)-2-amino-9-methyloctadecane-1,3,8-triol (2S,3R)-dihydrodehydroconiferyl alcohol (2S,3R,4E)-2-amino-1,3-dihydroxy-9-methylene-4-octadecen-8-one (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4R)-2-aminononane-1,3,4-triol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (2Z)-2-aminobut-2-enoic acid (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (3R)-vestitol (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (3R,6R)-trans-linalool-pyranoid (3R,6S)-trans-linalool-pyranoid (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (3S)-1-octanol (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (3S,6R)-trans-linalool-pyranoid (3S,6S)-trans-linalool-pyranoid (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (3β,4α)-23-hydroxyolean-12-en-28-oic acid (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (4R)-4-hydroxydihydrofuran-2-one (4R)-p-menth-1-ene-7,8-diol (4R)-α-terpineol (4R,6R)-carveol (4R,6S)-carveol (4S)-4-hydroxydihydrofuran-2-one (4S)-α-terpineol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (5αh)-6α-8-epidihydrocornin aglycon (5αh)-6α-8-hydroxy-8-epiloganin aglycon (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (9S)-9-dihydroerythronolide A (E)-2,6-dimethylhepta-2,5-dienoic acid (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (E)-2-(hydroxymethyl)but-2-enenitrile (E)-2-ethylbut-2-enoic acid (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (E)-2-methylbut-2-ene-1,4-diol (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (E)-4-hydroxybut-2-enenitrile (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (E)-but-2-en-1-ol (E)-N-(sulfooxy)but-3-enimidothioic acid (E)-N-(sulfooxy)pent-4-enimidothioic acid (R)-2-hydroxy-2-phenylacetamide (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-eriodictyol (R)-naringenin (R)-naringeninC8 (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (S)-3-hydroxymandelonitrile (S)-3-hydroxyundecanoic acid (S)-4-hydroxydihydrofuran-2(3H)-one (S)-naringeninC8 (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (Z)-3-methyl-dodeca-1,10-dien (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (Z)-4-hydroxy-2-methylbut-2-enenitrile (Z)-4-hydroxybut-2-enenitrile (Z)-7-hydroxycinnamic acid (Z)-8-hydroxycinnamic acid (Z)-N-hydroxybut-3-enimidothioic acid (Z)-p-coumaryl alcohol (Z,S)-jasmololone (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone -3,4)aDGlcp(1- moiety 1',2'-diphenylethane-3,4,5,11,12-pentol 1',3',4'-butanetriol 1,11-dichloroarcyriaflavin A 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide 1,2,3,4,5-pentahydroxyxanthone 1,2,3,4,7-pentahydroxyxanthone 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid 1,2,3,5-tetrahydroxyxanthone 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,3,25-hexacosanetriol 1,3,4,5,6,7-hexahydroxyheptanol 1,3,4,7-tetrahydroxyxanthone 1,3,5,6,7,8-hexahydroxyxanthone 1,3,5-trihydroxyxanthone 1,3,6-trihydroxy-7-methoxyxanthone 1,3-dihydroxy-2,7-dimethoxyxanthone 1,3-dihydroxy-6-methylanthracene-9,10-dione 1,3R,25R-hexacosanetriol 1,3R,27R-octacosanetriol 1,3S,25R-hexacosanetriol 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-cis-dihydroperillyl alcohol 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,4-trans-dihydroperillyl alcohol 1,5,6-trihydroxyxanthone 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol 1-(3,4-dihydroxyphenyl)-propan-1-one 1-(3,4-dihydroxyphenyl)ethanone 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium 1-deglucosylpenstemonosidic acid aglycon 1-deoxy-1-methyl-phSphC18 1-deoxychiisanoside aglycon 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxy-5(E)-tridecene-7,9,11-triyne 1-hydroxy-6(E)-tetradecene-8,10,12-triyne 1-hydroxyversicolorin B 1-Methoxyindolylmethyl 1-methyl-D-prolinamide 1-N-Methyl-2-deoxy-streptamine 1-naphthol 1-naphthylcarbamic acid 1-octen-3-ol 1-phenazinecarboxylic acid 10'-dehydroxy-3-oxo-memnoconol 10-acetoxymajoroside 10-acetylmonomelittoside 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III 10-deoxygeniposidic acid aglycon 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-cis-linalool-3,6-oxide 10-hydroxy-oleuropein aglycon 10-hydroxy-trans-linalool-3,6-oxide 10-hydroxymajoroside 10-hydroxystearic acid 10-hydroxyundecanoic acid 10R-hydroxystearic acid 10α,11-dihydroxycadin-4-ene 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin 11,13-dihydrotaraxinic acid 11-(4-fluorophenyl)-undecanoic acid 11-(4-methylphenyl)-undecanoic acid 11-(4-trifluoromethylphenyl)-undecanoic acid 11-deoxyisochiisanoside aglycon 11-hydroxycanthin-6-one 11-hydroxyoctadeca-7E,9E-dienoic acid 11-hydroxyscilliglaucoside aglycon 11-hydroxystearic acid 11-oxo-olean-12-en-3β,16α,28-triol 11α,13-dihydro-4H-tomentosin 11α,13-dihydro-4H-xanthalongin 11α-methyl-lactucin 11β,13-dihydro-4H-tomentosin 11β,13-dihydro-4H-xanthalongin 11β,13-dihydrointegrifolin 11β,13-dihydrourospermal A 12',13'-trans-14',15'-dihydrobacillaene B aglycon 12-amino-dodecanoic acid 12-hydroxytrichobrasilenol 12-ketoporrigenin 12-oxo-20S-protopanaxadiol 12β,16β-dihydroxydigitoxigenin 12β,20(S)-dihydroxydammar-3-one 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one 12β-hydroxy-coroglaucigenin 12β-hydroxydesacetylscillirosidin 12β-hydroxyhellebrigenin 12β-hydroxyisorhodeasapogenin 13-carboxyblumenol C 13-ent-labdadien-16,15-olid-19-oic acid 13-epitorreferol 13-hydroxyblumenol C 13-hydroxyindigotide A aglycon 13E-labda-8(17),13-dien-3β,15-diol 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol 13β,28-epoxy-olean-11-en-3β,23-diol 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid 13β,28-epoxy-oleanan-3β,16β-diol 14,16-dianhydrogitoxigenin3 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) 14-hydroxycretenolide 14-O-methylacetalurospermal A 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide 14R-hydroxypalmitic acid 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid 15-hydroxy-linoleic acid 15-hydroxyhexadec-9E-enoic acid 15-methyloctadecanoic acid 15β-hydroxy-calotropin aglycon 16-O-demethyl 3-epifusicoccin J aglycon 16-oxo-28-norolean-12-ene 16-oxo-olean-12-en-2β,3β,23-triol-28-oic acid 16α,17-dihydroxy-16,17-dihydrogibberellin A4 16α,17-dihydroxy-16,17-dihydrogibberellin A7 16α,22α-dihydroxysaikogenin E 16α-hydroxy-calotropagenin 16α-hydroxyolean-12-en-28-oic acid 16α-neoquassin derivative 16α-trans-feruloyloxyoleanan-12-ene 16β,17-dihydroxy-ent-kaurane-19-oic acid 16β,20S-3β-hydroxy-20-methyl-16,21-epoxypregn-5-en-21-one 16β,22S-dihydroxycholest-4-en-3-one 17-hydroxyhecogenin 18-hydroxyoctadec-9Z-enoic acid 18β-glycyrrhetic acid 19-hydrodeacetylnomilinic acid 19-hydroxyarachidic acid 19-hydroxysarmentogenin 19-oxo-5α-carda-14,20(22)-dien-3-ol 1G17 protein 1H-indol-3-ol 1R,2R,4S-2-hydroxy-1,8-cineole 1R,2S,4S,6R-2,6-dihydroxy-1,8-cineole 1R,2S,4S-2-hydroxy-1,8-cineole 1S,2R,4R-2-hydroxy-1,8-cineole 1S,2S,4R-2-hydroxy-1,8-cineole 1S,2S,4S,5R-2,5-dihydroxy-1,8-cineole 1S,2S,4S-2,4-dihydroxy-1,8-cineole 1S,2S,4S-2,7-dihydroxy-1,8-cineole 1S,4E-p-menth-4(8)-en-3-one-9-ol 1α,3β,14α,20-tetrahydroxy-20R,22R-witha-5,24-dienolide 1α,3β,22R-trihydroxyergosta-5,24E-dien-26-oic acid 1α,3β,27-trihydroxy-20S,22R-witha-5,24-dienolide 1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid 1β,3β,16β-trihydroxy-5α-cholesta-7,23-dione 1β,3β,6α-trihydroxy-4α(15)-dihydrocostic acid 2',3',4,4'-tetrahydroxychalcone 2',3'-dideoxythymidine 2',3-dihydroxy-5'-methylchalcone 2',4,4',9-tetrahydroxy-dihydrochalcone 2',5'-dihydroxyflavanone 2'-C-methylmyricetin 2'-hydroxy-3'-prenylgenistein 2'-hydroxy-6-prenylgenistein 2'-hydroxyflavanol 2'-hydroxyflavone 2,12-diketoporrigenin 2,15-dihydroxypentadecanoic acid 2,17,18-trihydroxyoctadecanoic acid 2,2',4,4'-tetrahydroxy-bibenzyl 2,2-dihydroxyacetic acid 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid 2,2-dimethylallylic alcohol 2,2-propanediol 2,2′-dimethoxy-7-hydroxy-4′,5′-methylenedioxy-isoflav-3-ene 2,3,4,5,6-pentahydroxy-9,10-dihydrophenanthrene 2,3,6-trihydroxybenzoic acid 2,3-bis(hydroxymethyl)oxirane-2-carbonitrile 2,3-butandiol 2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid 2,3-dihydro-R-menthiafolic acid 2,3-dihydro-R/S-menthiafolic acid 2,3-dihydroxy-3'-carboxymethoxy-propionic acid 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid 2,3-dihydroxy-undec-4-enoic acid 2,3-methylenedioxy-5-allylphenol 2,4,10-trideacetyltaxol A 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trinitrophenol 2,4-dichlorophenoxyacetate 2,4-dichlorophenoxyacetic acid 2,4-dihydroxy-5,6-dimethylbenzoic acid 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,4-dihydroxy-cis-cinnamic acid 2,4-dihydroxyacetophenone 2,4-dihydroxybenzyl alcohol 2,4R-dimethyl-docos-2E-enoic acid 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid 2,4S,6S-trimethyl-tetracos-2E-enoic acid 2,5-dihydroxybenzoic (gentisic) acid 2,5-dihydroxycinnamic acid 2,6-diexohydroxy-1,8-cineole 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2,6-dihydroxybenzoic acid 2,9-deacetyltaxacustone 2-(1,2-dihydroxy-ethoxy)-D-glycerol 2-(2,3-dihydroxypropylsulfanyl)acetic acid 2-(2,4-dihydroxyphenyl)acetonitrile 2-(2-acryloylethyl)carbamic acid 2-(2-hydroxyphenyl)acetic acid 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid 2-(3-hydroxyphenyl)-ethanol 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-(4-hydroxyphenyl)acetic acid 2-(4-hydroxyphenyl)acetonitrile 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol 2-(7H-purin-6-ylamino)ethanol 2-(tetradecyl)hexadecanol 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-amino-3-bromo-5-(trifluoromethyl)phenol 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-amino-glyceraldehyde diacetal 2-aminopropanol 2-bromo-4-(trifluoromethyl)aniline 2-butenoic acid 2-chloroadenine 2-cyanoethanol 2-deoxypentitol 2-desoxy-α-ecdysone 2-dodecanoyl-3-hydroxy-docosanoic acid 2-hydroxy-1,4-benzoxazine-3(2H)-one 2-hydroxy-1-phenylethan-1-one 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile 2-hydroxy-2-adamantylethanol 2-hydroxy-2-methylbutanenitrile 2-hydroxy-21-methyltricosanoic acid 2-hydroxy-3-methylbut-2-enenitrile 2-hydroxy-cis-17-hexacosenoic acid 2-hydroxy-methyl-propiononitrile 2-hydroxyacrylaldehyde 2-hydroxygypsogenin 2-hydroxyheptadec-3E-enoic acid 2-hydroxynaringenin 2-hydroxynervonic acid 2-hydroxyoctadeca-3E-enoic acid 2-hydroxyoleic acid 2-methyl-3-hydroxy-4-methoxy-pentanoic acid 2-methyl-hypoxanthine 2-methyl-icos-2E-enoic acid 2-methylbutane-1,2,3,4-tetraol 2-methylpent-2-en-1-ol 2-metyl-3-buten-2-ol 2-metyl-oxazoline 2-nonyl-4,6-dihydroxybenzoic acid 2-octenoic acid 2-oxindole-3-acetate 2-oxoethylideneamino uracil 2-oxopropylideneamino uracil 2-phenyl-4-hydroxy-6-methylchromane 2-phenylethanamine 2-sulfomalonic acid 2-trimethylsilyl-ethanol 2-[(R)-1-carboxyethylamino]ethyl phosphonate 20(30)-en-quinovic acid 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one 20R-18,20-epoxystrophanthidin 20R-protopanaxadiol 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol 20S-18,20-epoxycannogenin 20S-18,20-epoxystrophanthidin 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid 21-hydroxydocosa-8E,11E,14E-trienoic acid 21-hydroxysolasodine 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene 21β-hydroxysaikogenin G 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22,25-diepisolasodine 22,25-epoxyfurost-5-en-27-ol 22-hydroxy-16-deoxoeucosterol 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 22α,25R-spirosol-5-en-3β,12β,27-triol 22α,25R-spirosol-5-en-3β,12β-diol 22α-hydroxysaikogenin G 23,11(13)-guaiatreiene-12,6-olide-2-one 23,24-dihydroxyneoruscogenin 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol 23-amino-tetracosane-2,3,22-triol 23-hydroxy-demissidine 23-hydroxytormentic acid 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid 23-oxo-olean-12-en-3α,30-diol-28-oic acid 23-oxo-olean-12-en-3α-ol-28,29-dioic acid 23-oxorotungenic acid 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one 24,25-epoxyergosta-5-en-3β-ol 24-hydroxychiisanogenin 24-hydroxyterminolic acid 24-methyldesmosterol 24-methylenecholesterol 24-oxorotundioic acid 24-oxotormentic acid 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol 24R-ethyl-5α-cholest-7-en-3β-ol 24β-ethylcholesta-5,22,25-trien-3β-ol 25-al-olean-18-en-30-oic acid 25-anhydrocimigenol 25-phenylpentacosanoic acid 25epi-ruizgenin 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one 25R-5α-furostan-2α,3β,26-triol 25R-5α-furostan-3β,6β,22α,26-tetrol 25R-5α-spirostan-1α,3β-diol 25R-5α-spirostan-2α,3β,12β-triol 25R-5α-spirostan-3β,12α-diol 25R-5α-spirostan-3β,12β-diol 25R-5α-spirostane-2α,3β,5-triol 25R-5β-furost-20(22)-en-2β,3β,26-triol 25R-5β-spirostan-3β,24S-diol 25R-furost-4-en-3-one 25R-furost-4-en-3β,22,26-triol 25R-furost-5-en-3β,14,22,26-tetrol 25R-furost-5-en-3β,17α,22α,26-tetrol 25R-furostan-1β,3β,4β,5β,22,26-hexol 25R-furostan-2α,3β,26-triol 25R-spirost-5-en-3β,12α-diol 25R-spirost-5-en-3β,17,24R-triol 25S-5α-spirostan-1β,3α-diol 25S-furost-4-en-3β,22,26-triol 25S-furost-5-en-3β,14α,22,26-tetrol 25S-furost-5-en-3β,22α,26,27-tetrol 25S-spirost-5-en-3β,17α,27-triol 25S-spirost-5-en-3β,22α,26,27-tetrol 25S-spirostan-3β-ol 25S-spirostane-3β,5β,6α-triol 26-deoxyactein aglycon 27-oxo-1,3R-octacosanediol 27-oxoursolic acid 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2R,3R,4S,5S-tetrahydroxypyrrolidine 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone 2R-5,7,8,4'-tetrahydroxy-flavanone 2R-hydroxy-heneicos-3E-enoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxyheneicosanoic acid 2R-hydroxyoctadec-3E-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S,4S,6S,8S-tetramethyl-lignoceric acid 2S,4S,6S-trimethyl-lignoceric acid 2S,4S-dimethyl-behenic acid 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol 2S-amino-11-phenylundecane-1,3S,4R-triol 2S-amino-13-phenyltridecane-1,3S,4R-triol 2S-amino-6-phenylhexane-1,3S,4R-triol 2S-amino-8-phenyloctane-1,3S,4R-triol 2S-hydroxy-4-oxopentanoic acid 2S-phenylpropanoic acid 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid 2α,3β-(22R)-cholestane-6-one-2,3,22-triol 2α,7,12-trihydroxykessane 2α,7,8β-trihydroxykessane 2α,7-dihydroxykessane 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide 2β,23-dihydroxy-acacic alcohol 3',4',5,6,7-pentahydroxyisoflavone 3',4',6,7-tetrahydroxyisoflavone 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3',4'-dihydroxyflavanone 3',4'-dihydroxyflavone 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine 3'-hydroxy-6-hydroxymethylflavanone 3'-hydroxyflavanol 3'-hydroxyphloretin 3'-methoxy-5,7,4'-trihydroxy-flavanone 3'R-hydroxymarmesin 3,3',4,4'-tetrahydroxy-μ-truxinic acid 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan 3,4'-dihydroxyflavone 3,4-dehydro-5-carboxystrictosidine aglycon 3,4-dehydro-6-hydroxymellein 3,4-difluorobenzoic alcohol 3,4-dihydro-3-methoxyasperuloside aglycon 3,4-dihydroaucubin 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron 3,4-dihydroxyacetophenone 3,4-dihydroxyallylbenzene 3,4-dihydroxybenzaldehyde 3,4-dihydroxybenzoic acid, protocatehuic acid 3,4-dihydroxyphenyl-1,2-ethanediol 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron 3,4-secogypsogenic acid 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one 3,5,5-trimethylcyclohex-3-en-1-ol 3,5,7-trihydroxy-coumarin 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxybenzyl alcohol 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3,7,11,15,19,23,27,31-octamethyldotriacontanol 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene 3,7-dimethyl-3,8-dihydroxy-oct-1-ene 3,7-dimethyloct-1-ene-3,6,7-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(3,4-dichlorophenyl)-propan-1-ol 3-(3-hydroxyphenyl)propanoic acid 3-(4-chlorophenyl)-propan-1-ol 3-(4-fluorophenyl)-propan-1-ol 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 3-(4-hydroxyphenyl)-1-propanol 3-(4-methylphenyl)-propan-1-ol 3-(4-trifluoromethylphenyl)-propan-1-ol 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-acetyl-7-hydroxycoumarin 3-aminobutyric acid 3-aminopropan-1-ol 3-aminopropanol= SMILES NCC{1}CO 3-dihydroalisol A 3-epi-serratagenic acid 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide 3-hydroxy-2-hydroxymethylanthraquinone 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-2-methylbutanoic acid 3-hydroxy-3-methylbutanol 3-hydroxy-germacra-1(10)-en-6,12-olide 3-hydroxy-β-ionol 3-hydroxycoumarin 3-hydroxyphytanol 3-hydroxyvaline 3-methoxy-4-hydroxy-phenol 3-methyl-acetobenzene-2,4-diol 3-methyl-but-3-en-1,2S-diol 3-methylbut-2-en-1-ol 3-methylbut-3-en-1-ol 3-methylbutan-1,2,3,4-tetraol 3-methylindolyl glucosinolate aglycon 3-methylindolyl glucosinolate aglycon 2 3-methylnaphthalene-1,6,8-triol 3-nitropropanol 3-oxo-1,25R-hexacosanediol 3-oxo-isopolygalic-13(14)-ene-28-acid 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid 3-oxo-α-ionol 3-oxohederagenin 3-pentyl-1,2,5-benzenetriol 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one 3-phenyl-1-propanol 3-phenylpropanoic acid 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid 30-hydroxyrotundic acid 30-norolean-12-en-3α,20α,23-triol-28-oic acid 30-norolean-12-en-3α,20α-diol-28-oic acid 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one 3d-hexitol 3d-hexonic acid 3R,6R-3-methoxy-α-ionone 3R-desmethylvogeloside aglycon 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid 3R-hydroxy-undecanoic acid 3R-phyllodulcin 3R-thunberginol H 3S,11S-dihydroxy-palmitic acid 3S-desmethylvogeloside aglycon 3S-thunberginol H 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid 3α,23,29-trihydroxyolean-12-en-28-oic acid 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one 3β,16α,24-trihydroxyoleana-12-en-28-oic acid 3β,16β,17α-trihydroxycholest-5-en-22-one 3β,16β,23,28-tetrahydroxyolean-18-ene 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid 3β,21β,28-trihydroxyolean-12-en 3β,23,27-trihydroxylup-20(29)-en-28-oic acid 3β,23-dihydroxy-lup-20(29)-en-28-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid 3β,4β-dihydroxy-7,8-dihydro-β-ionol 3β,4β-dihydroxy-7,8-dihydro-β-ionone 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide 3β-hydroxy-13-epimanool 3β-hydroxy-5α,14α-androst-8-en 3β-hydroxy-isopolygalic-13(14)-ene-28-acid 3β-hydroxy-isopolygalic-14(15)-ene-28-acid 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3β-hydroxy-solanascone 3β-hydroxy-solavetivone 3′-azido-3′-deoxythymidine 4"-hydroxyimperatorin 4'-hydroxy-6-hydroxymethylflavanone 4'-hydroxy-6-methylflavanone 4'-hydroxy-6-methylflavone 4'-hydroxyflavan-4(S)-ol 4'-hydroxyflavone 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 4,4'-dihydroxy-β-truxinic acid 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,5-dihydroblumenol 4,8,12,16,20-pentamethylheptanol 4,8,12,16,20-pentamethyltricosanol 4-(2-aminoethyl)phenol 4-(2-hydroxypropyl)phenol 4-(2-nitroethyl)phenol 4-(4-nitrophenylazo)aniline 4-(dimethylamino)phenyl]diazenyl}phenol 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-(t-butyl)-benzoic alcohol 4-amino-2-hydroxybutanol 4-amino-butanol 4-aminobutyric acid 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile 4-azidobutanol 4-bromobenzoic acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-chlorophenol 4-chlorophenyl carbamic acid 4-demethoxyumbilicaxanthone A 4-demethoxyumbilicaxanthone B 4-dihydrophaseic acid 4-fluorobenzoic alcohol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid 4-hydroxy-3-methylbut-2Z-ene nitrile 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one 4-hydroxy-5-methylfuran-3(2H)-one 4-hydroxy-6-pentyl-2-pyrone 4-hydroxy-benzyl-nitrile 4-hydroxy-benzyl-thiocarbamate (E) 4-hydroxyalangifolioside aglycon 4-hydroxybenzaldehyde 4-hydroxybenzyl alcohol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 4-Hydroxybutyl 4-hydroxycoumarin 4-hydroxyglucobrassicin aglycon 4-Hydroxyindolylmethyl 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-hydroxysafranal 4-methoxyfuran-2(5H)-one-5β-ol 4-methoxyindol-3-ylmethyldesulfoglucosinolate 4-Methoxyindolylmethyl 4-methylbenzoic alcohol 4-methylresorcinol 4-methylthiobutyldesulfoglucosinolate 4-phenylbutan-1-ol 4-pyridylcarbamic acid 4-trifluoromethylbenzoic alcohol 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol 4R,6R-2,3-dihydro-menisdaurilide 4S,6R-2,3-dihydro-aquilegiolide 4S-methylheptacosanol 4α(15),11β(13)-tetrahydroridentin B 4α(15)-dihydroridentin B 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one 4′-hydroxy-α-mangostin 5"-hydroxyimperatorin 5'-deoxy-5'-(methylthio)adenosine 5'-hydroxymorin 5(S)-5-carboxystrictosidine aglycon 5,2'-dihydroxy-7,8,6'-trimethoxyflavone 5,6,7,2',3',4',5'-heptahydroxyflavone 5,6,7,3',4',5'-hexahydroxyflavone 5,6,7,8,2',3',4'-heptahydroxyflavone 5,6,7-trihydroxycoumarin 5,6,8-hydro-7-amino-hexanoic acid 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one 5,6-dihydroxymellein 5,6-epoxy-5,6-dihydro-3-hydroxy-β-ionol 5,7,2',3',4',5'-hexahydroxyflavone 5,7,2',3',5',6'-hexahydroxyflavone 5,7,2',6'-tetrahydroxyflavonol 5,7,8,4'-tetrahydroxy-dihydroflavanol 5,7-dihydroxy-2,2,8-trimethyl-2H-chromene-6-carbaldehyde 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5,7-dihydroxy-2-methylchroman-4-one 5,7-dihydroxy-2-methylchromone 5,7-dihydroxy-2-propylchromone 5,7-dihydroxy-4,6-dimethylphthalide 5,7-dihydroxychromone 5,8-tetradecadienoic acid 5,9,10-trimethyl-8-oxo-9-tetradecene-5-yl-3,3,5-trimethylcyclohexanone 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 5-(hydroxymethyl)benzene-1,2,3-triol 5-(hydroxymethyl)benzene-1,3-diol 5-aminopentan-1-ol 5-chloro-6-hydroxymellein 5-deoxysesamoside aglycon 5-ethyl-2-methylbenzene-1,3-diol 5-exo-hydroxycamphor 5-hydroxy-2-decenoic acid 5-hydroxy-7,8-dimethoxyflavone 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid 5-hydroxy-indole-3-acetate 5-hydroxy-indole-3-acetic acid 5-hydroxycanthin-6-one 5-hydroxyemodin 5-hydroxymethyl-2'-deoxyuridine 5-hydroxymethyluracil 5-hydroxypentanoic acid 5-Hydroxypentyl 5-hydroxyurdamycin B aglycon 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one 5-methyl-4-hydroxy-3(2H)-furanone 5-nitro-1,2-dihydropyridin-2-ol 5-oxovaleric acid 5-phenylpentan-1-ol 5-trifluoromethyl-1,2-dihydropyridin-2-ol 5-trifluoromethylpyridone 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid 5α,23R,25S-spirosolan-3β,23S-diol 5α,23S,25S-spirosolan-3β,23S-diol 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 5α-carboxystrictosidine aglycon 5α-dammar-25-en-3β,12β,20S,24-tetrol 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol 5α-furost-25(27)-en-1β,3α,4α-triol 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol 5α-furostan-2α,3β,6β,22,26-pentol 5α-furostan-3β,22α,26-triol 5α-pregnan-3-ol-20-one 5α-pregnan-3β,5α,6β,16β,20α-pentol 5α-spirost-25(27)-en-1β,2α,3β-triol 5α-spirost-25(27)-en-1β,3β-diol 5β,16β-dihydroxybufalin 5β,23S,25R-spirosolan-3β,23S-diol 5β,6β-dihydroxy-boschnaloside aglycon 5β-hydroxy-7,8-dehydrocalotropin aglycon 5β-pregnan-3β,14β,21-triol-20-one 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,7-dihydroxy-3,7-dimethyl-2E-octanol 6,7-dimethyllumazine 6,7-tetrahydrobellidifolin 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6,8-dihydroxy-aristolic acid II 6,8-dihydroxyisorhamnetin 6-(4-fluorophenyl)-hexanoic acid 6-(4-methylphenyl)-hexanoic acid 6-(4-trifluoromethylphenyl)-hexanoic acid 6-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(hydroxymethyl)-3-pyridinol 6-(hydroxymethyl)-lumazine 6-amino-hexanoic acid 6-amino-hexanol 6-aminohexanol 6-aminopurin 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-deoxyascorbic acid 6-deoxyascorbic acid natrium salt 6-deoxycatalpol aglycon 6-deoxymelittoside 6-desoxyquadranoside V aglycon 6-desoxyquadranoside VI aglycon 6-epiaucubin 6-epiharpagide aglycon 6-epistilbericoside aglycon 6-hydroxy-2-amino-hexanoic acid 6-hydroxy-3,7-dimethyl-2E,7-octadienol 6-hydroxymusizin 6-keto-7β-deacetylnomilol 6-mercaptohexanoic acid 6-methoxy-2,3-methylenedioxy-5-allylphenol 6-methoxypterin 6-methyl-7-hydroxylumazine 6-methylptaquilosin 6-nonylcyclohex-2-en-1-ol 6-prenylapigenin 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid 6E,10E,14Z-12,20-dihydroxy-geranyllinalool 6R,9R-dihydroxy-3-keto-ionol-4-ene 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid 6β-hydroxy-7-epiloganic acid aglycon 6″,7″-dihydroxycannflavin A 7,4'-dihydroxy-3'-methoxy-isoflavone 7,7'-dihydroebuloside 3-methylbutanoate aglycon 7,8-dihydroxycoumarin 7,8-dihydroxyflavanone 7,8-epoxy-8-epi-loganic acid aglycon 7-deoxy-8-epi-loganic acid aglycon 7-hydroxy-3,7-dimethyl-2E,5-octadienol 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 7-methylocta-2Z,4E-dienoic acid 7-Methylsulfinylheptyl 7R,8S-dehydrodiconiferol derivative 7R-1(10),4-germacradiene-2R,6S,11-triol 7S,8S-dehydrodiconiferol derivative 7α-hydroxyclerosterol 7β-hydroxyclerosterol 8,11β,13-trihydrodesacylcynaropicrin 8,9,10,11,13,14-hexahydroneofusapyrone aglycon 8,9,10,11-tetrahydroneofusapyrone aglycon 8-(4-fluorophenyl)-octanoic acid 8-(4-methylphenyl)-octanoic acid 8-(4-trifluoromethylphenyl)-octanoic acid 8-(trifluoroacetamido)octanol 8-aminooctanol 8-deoxylactucin 8-desoxy-11α-methyl-lactucin 8-epideoxyloganic acid 8-epihastatoside aglycon 8-epiloganic acid 8-epiloganin acid aglycon 8-epiloganin aglycon 8-hydroxy-10-hydrosweroside aglycon 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one 8-hydroxy-6-methylflavone 8-hydroxy-cis-cinnamic acid 8-hydroxy-cis-p-coumaric acid 8-hydroxy-trans-p-coumaric acid 8-hydroxytetradec-5E-enoic acid 8-methoxynaphthalene-1,6-diol 8-methylsulfinyloctyldesulfoglucosinolate 8-phenyloctanoic acid 8-prenylapigenin 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide 8β-hydroxydigitoxigenin 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one 9-(2-decylcyclopropyl)non-4Z-enoic acid 9-dehydrohecogenin 9-epiblumenol B 9-hydroxy-5-megastigmen-4-one 9-hydroxy-6R-linalool 9-hydroxy-8-epihastatoside aglycon 9-hydroxy-tetrahydroalstonine 9-hydroxycarvone 9-hydroxyeugenetin 9-methoxycarbonylnonyl 9-oxononanoic acid 9-phenylnonanoic acid = SMILES {1}SCCCCCCCC a-pyrrolidinose form of Pse5Ac7NR3HOBut abelioside B aglycon abutiloside A aglycon Ac or O-linked Cm acaindinin aglycon acetonyl actein aglycon adoxosidic acid aglycon1_10 aglycone spacer ainslioside aglycon ajugol aglycone ajugol iridoid aglycon, 6R/6S alangifolioside aglycon aldulosonic acid alginate alisol F alisol G alizarin aloe-emodin aloin aglycon alpinoside ampelozigenin anagallosaponin II aglycon andrograpanin anemarrhenasaponin II aglycon anemarrhenasaponin IV aglycon angucyclinone annuioinone G antirrhide aglycon aplysterol arabinan arabinan-(mannan core) arborescoside arborescosidic acid ardisimamilloside A aglycon ardisimamilloside D aglycon ardisimamilloside E aglycon ardisimamilloside F aglycon arjungenin arjunic acid arm-biotin armillarigenin aromadendrin arsonate ascandroside aglycon ascleposide A aglycon ascleposide B aglycon ascleposide C aglycon ascleposide D aglycon ascleposide E aglycon ascosteroside B aglycon asebotin aglycon aspalathin aglyconC6 asperalacid E aglycon asperfuran Aspergillus glycoprotein asperopterin B auroside aglycon austrocortinin auxarthonoside aglycon azelaic acid azido b-alanyl-DNCP b-resorcylic acid balhimycin aglycon bartsioside aglycon batatasin III bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 beauverichelin A aglycon beesioside I aglycon bellericagenin A bellidifolin benzofuran type neolignan benzyldesulfoglucosinolate betanidin biopterin bipindogenin bis-sinapoic acid bisphenol A bleomycin aglycon blumenol B bodinone borneol boschnaloside aglycon boschnaloside nitrile aglycon branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) branched arabinan brasilane E aglycon brevicuspisaponin 1 brevicuspisaponin 2 bronssonetine K aglycone bronssonetine L aglycone broussonetinine A BSA bucharioside aglycone bupleurogenin B burnettramic acid B aglycon burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon but-3-enohydroximol C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 C35-phosphodolichol cadaverine calamin calcitriol camptothecin canavaliol candicanoside A aglycon canescegenin cannflavin B cannogenol capensioside aglycon carboxyatractyligenin cardiosdiospermin carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon carthamidin carthamin aglycon cartormin aglycon caryan (ID 12525) caryoptoside caudatoside aglycone CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan cell wall polymer (ID 23222) cell wall polysaccharide cell wall polysaccharide (ID 27153) cell wall polysaccharide (ID 28305) centrolobol CH2OH-CHOH-O-CH(CH2OH)-CH2OH CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units chains with N-acetyllactosamine (LacNAc) units chartarlactam D aglycon chebulic acid christinin A aglycon chrysoeriol6C cimiracemoside H aglycon cinchonain Id cis-linalool-3,6-oxide cis-linalool-3,7-oxide cis-p-menthane-1,7,8-triol cis-piceatannol cis-sinapic alcohol cis-zeatin (9-protonated) cladosporin clitoriacetal collemin A aglycon combregenin combretastatin A-1 combretastatin B-1 coprogen cordyol C core mannan core, ID 147676 or ID 147677 corilagin cornin aglycon cornoside aglycone cosmosporaside B aglycon cotylenol epimer CPS chain (ID 30228) crepiside C aglycone crotaramosmin cyanoethanol cyclamigenin B cyclamiretin D cyclic acetal cycloarta-22,24-dien-27-oic acid cyclobutanemethanol cyclonerodiol cycloneroside B aglycon cycloneroside E aglycon cycloneroside С aglycon cyclopassifloic acid A cyclopassifloic acid C cyclopassifloic acid D_31 cyclopassifloic acid E cyclopassifloside VI aglycon cyclopropylmethanol cynaroside A aglycon D-galactan I (ID: 25313) D-mannose, L-rhamnose, L-arabinose chains with 1,2 linkage dactylfungin A aglycon dactylfungin B aglycon dammar-20(22),24-dien-3β,12β-diol dammar-20(22),24-dien-3β,6α,12β-diol dammar-24-en-3β,12β,19,20S-tetrol dammar-24-en-3β,19,20S-triol dammar-25-en-24-one-3β,12β,20S-triol dammar-25-en-3β,12β,20S,24R-tetrol dammaran-3β,6α,12β,20R,25-pentol daphylloside davidigenin DBCO-N3 deacetyasperulosidic acid aglycone deacetylisoipecoside aglycon deca-2E,4E,6E-trienoic acid deca-4,6,8-triyne-1-ol decarboxyquinovic acid deidaclin aglycon demethyleugenol demethylisoalangiside aglycon demethyloleuropein aglycon demethyloleuropein aglycon core dendranthemoside A aglycon denthyrsinin deoxyglabrolide deoxynivalenol depsitinuside aglycon dermochrysone desacetylhookerioside desacetylscillirosidin desmethylasporyergosterol desmethylasporyergosteron dextran-type polysaccharide DHPP dibromobisphenol A dictamnoside A aglycon dictamnoside B aglycon dictamnoside C aglycon dictamnoside C aglycone dictamnoside D aglycon dictamnoside D aglycone dictamnoside E aglycon dictamnoside E aglycone dictamnoside F aglycone didymin aglycon digitogenin dihydro-conduritol A dihydroconiferol dihydrocornine aglycon dihydrojasmonate dihydrojasmonic acid dihydrokaempferol dihydropenstemide aglycon dihydrosinapic alcohol diiodobisphenol A DIM2BOA dioctadecylamide dioxindole-3-acetic acid diplazioside V aglycon diplazioside VI aglycon dithioethanol dithiohexanol divicine dodec-2E-enoic acid dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol dodecan-2-ol dodecane-1,11S-diol dT(6-4)T dunnianoside B aglycon dunnisinoside aglycon duranterectoside D aglycon duroin aglycone ebuloside aglycon ECA (ID 11055) elatoside E elatoside F elenolic acid ellagic acid endo-2-cineolylol enfumafungin aglycon enmenol enoxolone ent-16β-hydroxybeyeran-19-oic acid entacapone enyne alcohol enynediol epi-isoobacunoic acid epiaucubin aglycon epicoccamide D aglycon (1-OH form) epicoccamide D aglycon (3-OH form) epifusicoccin H aglycon epiphlomurin aglycon epipinoresinol ergosta-7,22-dien-3β-ol ergostane 1 erinacine A aglycon erinacine B aglycon erinacine C aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon erinacine P aglycon erinacine R aglycon eriodictyolC8 eriodictyolPosition eriosematin A erythro-coniferyl-pinoresinol derivative erythro-guaiacylglycerol escinol aglycon estriol estrone ethyl-1-imino-1-amine etioline euphroside eurobenzophenone C euscaphic acid eustomoside aglycon eutypinic acid eutypinol evernimicin exophilin B1 ferulic aldehyde fisetinidol fomitoside C aglycon fomitoside E aglycon forpinioside B aglycon forpinioside C aglycon fulicinerine fumigatoside B aglycon fumigatoside C aglycon fumigatoside D aglycon fumihopaside A aglycon fumihopaside B aglycon furost-5-en-1β,3β,22,26-tetrol furostan-1β,2β,3β,4β,5β,22,26-heptol furostan-1β,3β,4β,5β,22,26-hexol fusarenon X fuscoatroside aglycon fusicoccin F aglycon O{18}C[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({16}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] fusicoccin S aglycon galactan or arabinogalactan galactoarabinan (Gal2-Ara5) galtonioside A aglycon gamabufotalin gentrogenin germacra-1(10),4(5)-dien-2α,6α,7β,11β-olide germacranolide derivative 2 gigantol gingkotoxin5' GlcNAc1Gal2Glc5Kdo2 gleditsiasaponin C aglycon glinoside A aglycon glinoside B aglycon gliocladinin D aglycon glochidionolactone A aglycon glochidionolactone B aglycon glucan moiety glucoalissin glucobarbarin glucobarbarin aglycon glucobrassicanapin glucobrassicianapin aglycon glucobrassicin glucoiberin gluconapin gluconapin aglycon gluconapoleiferin gluconapoliferin gluconasturtiin aglycon glucoraphanin aglycon glucoraphenin aglycon glucosibarin glutaric acid Glycogen, amylopectin glycyrrhetinic acid glyoxal-lysine dimer glyoxalic acid gonocaryoside E core aglycon isomer goodyerin aglycon guaianolide 1 gulsamanin aglycone gymnestrogenin gymnocladussaponin G aglycon gynocardin aglycon H or O-methyl phosphamide H or O-methylphosphamide halosmysin C aglycon hannokinol hapepunine harzianoside A aglycon harzianoside B aglycon hastatoside aglycon HDIBOA hebevinoside aglycon heloniogenin hemsleyanoside A aglycon hemsleyanoside B aglycon hemsleyanoside C aglycon hemsleyanoside D aglycon heptadec-8E-ene-2,16-diol heptadec-9E-ene-1,16-diol heptane-1,2,3,4,5,6,7-heptol hesperetin chalcone hexacosanethionic acid hexadec-7Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol hexadecenol hexose region hirtusneanine hirundigenin R1 HOCH2-CH(COOH)-CH(OH)-CH2OH holacurtinol aglycon hookerioside hopan-17,24-diol-28,22-olide hopan-24-ol-28,22-olide HS-toxin A aglycon HS-toxin B aglycon HS-toxin C aglycon hyalodendroside A aglycon hyalodendroside B aglycon hydramacroside A aglycone hydramacroside B aglycone hydroconiferyl alcohol hydroxybrassicin aglycon hydroxydestruxin B hydroxyethylidene acetal hydroxyquinol hymatoxin K aglycon hymatoxin L aglycon hypomonticuside aglycon hypoxyloside A aglycon hypoxyloside B aglycon hypoxyloside C aglycon hypoxyloside D aglycon hypoxyloside E aglycon hypoxyloside F aglycon icariside B3 aglycon icariside B4 aglycon icariside E1 aglycon icariside E2 aglycon icariside E3 aglycon icariside E4 aglycon icariside F1 aglycon ichangensin ichangin ilexosapogenin B imperialine indigotide C aglycon indigotide D aglycon indigotide E aglycon indol-3-ylmethyldesulfoglucosinolate indole-3-propionic acid indoloditerpene inermoside aglycon integrifonol A integrifoside A aglycon integrifoside B aglycon integrifoside D aglycon integristerone A ipolamiide aglycone ipurolic acid irisolidone iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) iso-obacunoic acid iso-pentanol isoangustone A isodahurinol isodihydrocadambine aglycon isoetin isofucosterol isolimonic acid isologanine isopentenol isopentenyladenosine isopeonol isoptaquilosin isoquercitrin isoterrestrosin B aglycon isotorachrysone ivasperin ixerin D aglycon ixerin F aglycon ixerin Y aglycone ixoroside ixoside aglycon jasmonate jasmonic acid jatamansinol jejucarboside B aglycon jejucarboside C aglycon jejucarboside D aglycon jejucarboside E aglycon juglanthraquinone A jujubogeninAdd20 julibrogenin B ketologanic acid aglycon kinetin (9-protonated) kingiside aglycon kinoin B kitigenin krasilnikolide A aglycon kryptogenin kudzusapogenol C kurarinone l(10),3,11(13)-guaiatriene-12,6-olide-2-one L-erythro-neopterin L-erythronic acid 1,4-lactone L-leucinol L-p-hydroxyphenyl lactic acid L-threo-biopterin lab-13(E)-en-8α,15,19-triol laciniatoside IV aglycon laciniatoside V aglycon lactone of deacetyasperulosidic acid aglycone lactucide A aglycon lactucin lactyl-peptide laetiposide F aglycon lamiide aglycone lamiridoside lamouroxide lantanoside aglycon lavandufolioside lecaniside D aglycon lethedocine leucinostatin A Lewis (x/y) antigen-O-antigen (ID 29415) Lewis (y) antigen lignan 8 lilagenin limonin linarioside aglycon linolenate or linoleate linolenic acid or linoleic acid loniceracetalide A aglycon loniceracetalide B aglycon lotaustralin luciamin aglycon lumazine lup-20(29)-en-3α,11α,23-triol-28-oic acid lyaloside aglycon lyalosidic acid aglycon lyoniresinol macedonoside C macrolactin A macrophyllogenin madecassic acid majoroside majoroside aglycon maleic acid malfilamentoside B aglycon malsteroside C aglycon maltol mannan mannan backbone polysaccharide (ID 12034) mannan core mannan with inner core, ID 41207 manniflavanone marcogenin marmesinine aglycon mathemycin A aglycon mearnsetin meglutol meltoside aglycon menisdaurilide mericeramide A aglycon mericeramide B aglycon meso-hannokinol metachelin A aglycon metachelin B aglycon methanol-d3 methoxycarbonyldiorcinol methoxyneoglucobrassicin aglycon methylacetophenone methyldesacetylasperulosidic acid methylglyoxal-lysine dimer microcarpin monomelittoside monoterpene glycoside monotropein monotropein aglycon moracin P morroniside aglycon mudanpioside G aglycone mussaendoside Q aglycon mussaendosidic acid mutilin mycoketide C30 mycoketide C32 mycol-11E-enic acid mycolate (C80) mycolate derivative mycolate derivative B mycolate-arabinan-galactan myrotheside C aglycon myrotheside D aglycon N(6),N(6),N(6)-trimethyl-L-lysine N(6)-dimethyladenosine 5'-phosphomorpholidate N-(2-hydroxybenzyl)acetamide N-(2-hydroxyphenyl)-2-hydroxyacetamide N-(2-hydroxyphenyl)acetamide N-(3,4-dihydroxyphenyl)acetamide N-(diaminomethylidene)formamide N-acetyl-2,3-dihydroxypropenamine N-deformylated polysaccharide (ID 29630) N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide N-hydroxy-solasodine N-methyl-L-proline N-methylacetimidoyl N-methylasimilobine N-nitroso N-nitroso (-OH) N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide N6-benzyladenine (9-protonated) naphtalene-1,8-diol naphthalen-1-ylcarbamic acid naphthalene-1,4-diol naphthaleneacetic acid naringenin6C naringeninC8 nemotinic acid neoglucobrassicin neopentologenin neoprazerigenin A neosolaniol neriagenin nerolidol nidurufin nigakinone nigrosphaerin A aglycon nitrile nonacosanoic acid noricaritin norkurarinone norswertianin nortrachelogenin O-antigen (ID 10704) O-antigen (ID 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 11994) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 20062) O-antigen (ID 22402) O-antigen (ID 22660) O-antigen (ID 22805) O-antigen (ID 22807) O-antigen (ID 249000) O-antigen (ID 25367) O-antigen (ID 25397) O-antigen (ID 25565) O-antigen (ID 25687) O-antigen (ID 25696) O-antigen (ID 25699) O-antigen (ID 25876, 25878, 25879) O-antigen (ID 26257) O-antigen (ID 26383) O-antigen (ID 26896, ID 26895) O-antigen (ID 26929) O-antigen (ID 28461, ID 28462, ID 28463) O-antigen (ID 28556) O-antigen (ID 29296) O-antigen (ID 29300) O-antigen (ID 29393) O-antigen (ID 29667) O-antigen (ID 29942) O-antigen (ID 30515) O-antigen (ID 30648) O-antigen (ID 31692) O-antigen (ID 333) O-antigen (ID22695) O-antigen (IDs 22809, 22810) O-antigen + linker (ID 10241, ID 10243, ID 10244) O-antigen + linker (ID 10702, ID 10703) O-antigen + linker (ID 22015) O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} O-antigen + outer core + inner core O-antigen ID 11706 O-antigen ID 11708, 11710 O-antigen ID 25706 O-demethylmetoprolol O-polysaccharide O-polysaccharide (ID 10792) O-polysaccharide (ID 10793) O-specific polysaccharide + core O-unit or O-antigen polymer obacunoic acid obtusine obtusolactam octa-2E,4E,6E-trienoic acid octacosane-1,3R,27R-triol octadec-9E-ene-1,18-diol OHCH2CH2OCH2CHNH2 olean-11,13(18)-dien-3α-ol-28-oic acid olean-11,13(18)-dien-3β,16α,23,28,30-pentol olean-11,13(18)-dien-3β,22β-diol-30-oic acid olean-11,13(18)-dien-3β,23,28-triol olean-11-en-3β,13α,23,28-tetrol olean-11-en-3β,22β,24-triol-30-oic acid olean-11-en-3β,22β-diol-30-oic acid olean-12-en-27-al-28-oic acid olean-12-en-28-oic acid olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid olean-12-en-3α,23-diol-28,29-dioic acid olean-12-en-3β,11,23,28-tetrol olean-12-en-3β,11α,16β,28-tetrol olean-12-en-3β,11α,23,28-tetrol olean-12-en-3β,16α,21β,22α,24,28-hexol olean-12-en-3β,16α,21β,22α,28-pentol olean-12-en-3β,18α,22β-triol olean-12-en-3β,22α,24,29-tetrol olean-12-en-3β,22α,28-triol olean-12-en-3β,24-diol-30-oic acid olean-12-en-3β,6β,16α,28-tetrol olean-12-en-3β-ol-27,28-dioic acid olean-13(18)en-3β-ol-28-oic acid olean-18-en-3β,11α,16β,23,28-pentol olean-3β,12α-diol-28,13β-olide olean-9(11),12-dien-3α-ol-28-oic acid oleandolide oleyl alcohol oligo or polysaccharide side-branch oligoglucan ophioglonin orbiocrellin A aglycon osladin aglycon osmundalactone osthenol other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain outer core (ID 40642, ID 40647) oxidized xylose deuterated derivative oxophytodienoic acid oxymarmesin O{1}C{2}CO p-anisic acid p-coumaric alchohol p-menth-2-ene-1,6-diol pachygenol passifloric acid peaoniflorigenin pectolinarigenin peniciside aglycon penostatin F penostatin I pentadecan-7-ol peruvianoside A aglycon peruvianoside B aglycon peruvianursenol C pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon petranol petunioside A aglycon petunioside C aglycon phase I O side chain phaseoside IV aglycon phenolphtiocerol phenylacetate phenylethane-4,7,8-triol phlomurin aglycon phlomuroside aglycon phloretinC3 phloroacetophenone phlorobutyrophenone phloroglucin picrocrocin aglycon pierisformoside B aglycon pierisformoside C aglycon pinicolic acid C pityriacitrin D aglycon plantasioside aglycon platanoside plumieride aglycon podorhizol polymyxin B1 polysaccharide (ID 26986, ID 26987, or ID 26988) polysaccharide (IDs 224313, 124320, 124314) poriferasterol porphyra-334 precarthamin aglycon pregn-5-en-3β,16β-diol-20-one pregn-5-en-3β,17α,20α-triol pregn-5-en-3β,20β-diol pregn-5-ene-3β,14β-dihydroxy-7,20-dione pregn-6-ene-3,5,8,12,14,17,20-heptol pridentigenin E product of alkaline degradation of the aDGalp(1-3) progoitrin aglycon propane-1,1,2,3-tetraol propane-1,3-diol propane-2,2-diol protein (Asp-VSG) protein (eGPI-mucin) protein CSP, MSP-1 to MSP-10 protein MSP-1 and MSP-2 protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn protein of sVSG prototimosaponin AIII aglycon pseudoaglycon 1 (NAc-pAG-Ub,Lb) pseudobaptigenin pseudoprototimosaponin AIII aglycon ptaquilosin pteridanone pterocarposide aglycon pulchelloside I aglycon pumiloside aglycon puniceusine O aglycon pyridin-1-ium-3-carboxamide pyridoxamine quadranoside I aglycon quadranoside V aglycon quadranoside VI aglycon quadranoside VII aglycon quadranoside VIII aglycon quadranoside X aglycon quercitrin questinol R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one R-2-dihydroxypropanol (reduced R-lactic acid) raffinose aldehyde in hydrate form randiasaponin I aglycon reduced lumazine regiolone rehmannioside D repeat unit of EPS (ID 12344) repeating unit LTA (ID 28606, ID 28607) repeating unit of LTA (ID 29517) repeating unit of LTA (ID 29520) repeating units of teichoic acid (IDs 12356-12359) repeating units of teichoic acid (IDs 12361-12363) repeating units of the lipoteichoic acid (ID 29183, ID 29517) repeating units of the lipoteichoic acid (ID 29519, ID 29520 reptoside aglycon resorcinoside V aglycon resveratrolC4 Rh4 aglycon rishitin rocaglaol romurtide roselipin aglycon rotundiogenin B rotungenic acid rubiginone A2 S-nitroso S-perillic acid S39163/F–I aglycon Saccharomyces glycoprotein saikogenin A saikogenin C_2 salicortin aglycon samogenin sandosapogenol sandrosaponin III aglycon sandrosaponin IV aglycon sandrosaponin VI aglycon sandrosaponin VIII aglycon sapindoside B aglycon sarauricilarin saroside aglycone schidigeragenin B schidigerasaponin E1 aglycon schismoside aglycon schizonepetoside D aglycon schizonepetoside E aglycon scillirosidin scirpenol scorzoside aglycon scyllo-quercitol (1-deoxy-scyllo-inositol) secologanic acid aglycon secologanin aglycon sennidin A sennidin B sescandelin B shanzhside sibiricogenin sickingine aglycon sinapic acid sitakisogenin3 < untitled 44 > < untitled 45 > < untitled 46 > < untitled 47 > < untitled 48 > < untitled 49 > < untitled 50 > < untitled 51 > < untitled 52 > < untitled 53 > < untitled 54 > < untitled 55 > < untitled 56 > < untitled 57 > < untitled 58 > < untitled 59 > < untitled 60 > < untitled 61 > < untitled 62 > < untitled 63 > < untitled 64 > < untitled 65 > < untitled 66 > < untitled 67 > < untitled 68 > < untitled 69 > < untitled 70 > < untitled 71 > < untitled 72 > < untitled 73 > < untitled 74 > < untitled 75 > < untitled 76 > < untitled 77 > < untitled 78 > < untitled 79 > < untitled 80 > < untitled 81 > < untitled 82 > < untitled 83 > < untitled 84 > < untitled 85 > < untitled 86 > < untitled 87 > < untitled 88 > < untitled 89 > < untitled 90 > < untitled 91 > < untitled 92 > < untitled 93 > < untitled 94 > < untitled 95 > < untitled 96 > < untitled 97 > < untitled 98 > < untitled 99 > < untitled 100 > < untitled 101 > < untitled 102 > < untitled 103 > < untitled 104 > < untitled 105 > < untitled 106 > < untitled 107 > < untitled 108 > < untitled 109 > < untitled 110 > < untitled 111 > < untitled 112 > < untitled 113 > < untitled 114 > < untitled 115 > < untitled 116 > < untitled 117 > < untitled 118 > < untitled 119 > < untitled 120 > < untitled 121 > < untitled 122 > < untitled 123 > < untitled 124 > < untitled 125 > < untitled 126 > < untitled 127 > < untitled 128 > < untitled 129 > < untitled 130 > < untitled 131 > < untitled 132 > < untitled 133 > < untitled 134 > < untitled 135 > < untitled 136 > < untitled 137 > sodium 4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate sodium 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oate solamargine aglycon solasod-5-en-3β,12β,27-triol solasod-5-en-3β,12β-diol sordarin D aglycon sordarin F aglycon sorigenin spathodic acid spinonin aglycon spirost-5-en-1β,3β-diol spirost-5-en-3β,14-diol spirost-5-en-3β-ol spirosta-5,20-diene-3β-ol spirosta-5,25(27)-diene-1β,2α,3β,12β-tetrol sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon stachlic acid A stachyboside A aglycon stachyboside B aglycon steroid 1 stesakine stigma-5-ene-3β-ol stigmast-22-en-3β-ol stigmast-5-en-3,29-diol stigmast-7-en-3β-ol stigmasta-5,24(28)-diene-3β-ol stigmasta-7,22,25-trien-3β-ol stilbene-2,3,4',5-tetrol stilbericoside aglycon strictomoside aglycon stromemycin aglycon sulfocholine sulfurenic acid sulfurous acid sutherlandin taraxinic acid teasterone teichoic acid (ID 12057) teichoic acid (ID 12445) teichoic acid (ID 12447) teichoic acid (ID 12449) teichoic acid (ID 12451) teichoic acid (ID 29142) teichoic acid (ID 29163, ID 29164) teichulosonic acid (ID 11774) teichulosonic acid (ID 11779) teichulosonic acid (ID 28628, ID 31082) telephenone C aglycon tenellin terezine L aglycon tetrabromobisphenol A tetrachlorobisphenol A tetradecan-2-ol tetradecan-2S-ol tetradecane-1,14-diol tetradecane-2,13-diol tetraether lipid (C95H189O16P) tetrahydroxysilan teucardoside aglycon thalicoside A2 aglycon thaxtomin A thaxtomin B the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) thioacyl thregalose-lipid threo-coniferyl-pinoresinol derivative thunaloside aglycon tiglic alcohol tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] timosaponin E2 aglycon tinocordiside aglycon torachrysone torilolone tormentic acid tracherogenin trachyloban-19-oic acid trans-linalool-3,6-oxide trans-linalool-3,7-oxide trans-obacunoic acid trans-p-coumaric acid trans-p-menthane-1,7,8-triol traxillagenin tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichoacorside A aglycon trichobisabolin X trichodin A trichosordarin A aglycon trifochalcanoloside I aglycon trifochalcanoloside II aglycon trifochalcanoloside III aglycon triglochinin aglycon tuberonic acid tubocaposide B aglycon uhdenoside aglycon umbellic acid umbilicaxanthone A umbilicaxanthone B undecane-1,11-diol undecaprenol) undefined tetrahydroxyflavon moiety undetermined structure of C15H22 aglycone unidentified C4H8N5 unidentified component unknown iridoid urdamycinone A aglycon urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O uroterpenol vanillin verbascosaponin A aglycon verbascosaponin aglycon verbenalin vernoniol A1 vernoniol A3 vernoniol A4 vernoniol B1 vernoniol B2 versicolorin B vespertiline vibo-quercitol (1-deoxy-myo-inositol) viburtinoside I aglycon virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon viscidulin III volkenin aglycon vomilenine VSG-protein water elimination product of the aldehyde wogonin xanthone xanthorin xylaphenoside A aglycon xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon yayoisaponin B aglycon YM-202204 aglycon Z-4-hydroxy-3-hydroxymethyl-but-2-ene nitrile zaluzanin C zeatinNglucoside zeatinOglucoside zeaxanthin zinc proteinase GP63 zingeron zizyphoiside A aglycon α-5-amino-3,5-dideoxy-D-galacto-octulosonic acid α-D-5-deoxy-5-methylthio-xylofuranose α-homonojirimycin α-mangostin α-zearalenol β-deutziogenin β-estradiol β-linked O-chain β-zearalenol Δ16-neriagenin ω-hydroxyxanthorin | 202 129 78 69 57 55 47 45 44 43 42 41 40 40 40 38 35 34 34 33 31 31 31 31 31 30 30 29 28 28 27 27 26 24 24 24 24 23 23 22 22 22 22 21 21 21 20 20 20 19 19 19 19 19 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{2}c1ccccn1 SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 SMILES CC([C@@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES O{3}C1=C(C2=C{53}C(O)={54}C(O){55}C(O)=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1 SMILES {1}OP(OC)(N)=O SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 SMILES NCC{1}CO SMILES C(CN){1}CO SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3 SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@]({27}C(O)=O)4[C@@](C)3CCC2C1(C)C SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] SMILES C/C(C)=C/[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC{3}[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]36C[C@]2(OC6)O1 SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)OC3=C({5}C(O)=C{7}C(O)=C3C/C=C(C)\C)C1=O SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC12 SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]({23}C(O)=O)(C){3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1 SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES CCCCC{5}C(O)CC(O)C{1}C(O)=O SMILES CCCCC{5}C(O)C{3}C(O)C{1}C(O)=O SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13 SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@@]1(CC[C@@H](C){26}[CH2]O)O SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C SMILES CC[C@H](C)C[C@H](C)C[C@H](C){13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C){14}[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1 SMILES O{1}CCC1=CC=CC=C1 SMILES [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}C1(CC[C@@H](C){26}[CH2]O)O SMILES C{20}[C@H](O){17}[C@]1(O)CC{14}[C@@]2(O)[C@]1(C){12}[C@H](O)C[C@H]3{8}[C@@]2(O)CC=C4[C@]3(C)CC{3}[C@H](O)C4 SMILES n1cccc{2}c1N SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3 SMILES CC([C@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O SMILES O{54}C1=CC=C(/C=C/C2=C{3}C(O)=C{5}C(O)=C2)C=C1 SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)C{1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] SMILES N{2}C(C){1}CO SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}C(O)=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES O=C(C){17}[C@]3(O)CC{14}[C@]4(O)C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C)CC5 SMILES C1=C{1}C(=CC=C1[N+](=O)[O-])O SMILES Nc1ncnc2[nH]{9}cnc12 SMILES Nc1ncnc2{9}[nH]cnc12 SMILES Nc1ncnc2{1}[nH]cnc12 SMILES C1=NC2=NC=NC(={9}C2N1)N SMILES O{14}[C@@]12[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]({20}[C@@](C)O)CC2 SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C/C(C)=C\CC1=C2C(C({3}C(O)=C(C3=CC=C(OC)C=C3)O2)=O)={5}C(O)C={7}C1O SMILES O{1}[C@H]1[C@@]2([H]){5}[C@@]({6}[C@H](O)C{8}[C@]2(C)O)(O)C=CO1 SMILES CC[C@H](C)C[C@H](C)/C=C(C)/{13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(=O)O SMILES O{2}C1=CC=CC=C1{7}CO SMILES C=C{2}C(C)(C)O SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2{28}C(O)=O)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C SMILES 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SMILES C[C@@H]1{3}[C@@H](O)C(C=C(C)[C@]12CC[C@@H](C(C)=C)C2)=O SMILES CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2){5}CO)N=[N+]=[N-] SMILES O=C1OC2=C(OC/C=C({104}CO)\C)C3=C(C=CO3)C=C2C=C1 SMILES O=C1CC(OC2=C1C=C({9}CO)C=C2)C3=CC={54}C(C=C3)O SMILES CC1=CC2=C(C=C1)OC(CC2=O)C3=CC={54}C(C=C3)O SMILES O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC={54}C(O)C=C3 SMILES O{54}C1=CC=C(C=C1)C2C{4}[C@@H](C3=C(O2)C=CC=C3)O SMILES O=C1C=C(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C{3}[C@H](O)[C@H]3C SMILES O={9}C(O)[C@@H]1[C@H]({59}C(O)=O)[C@@H](C2=CC={4}C(O)C=C2)[C@H]1C3=CC={54}C(O)C=C3 SMILES O=C{1}(O)C(OC)CC(O)C(O)CO SMILES C{9}[C@@H](O)/C=C/{6}[C@@]1(O)[C@H](C)CC(=O)CC1(C)C SMILES CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO SMILES CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO SMILES O{1}C1=CC=C(C{8}CN)C=C1 SMILES CC(O)Cc1cc{4}c(O)cc1 SMILES O=[N+]([O-])CCC1=CC={1}C(O)C=C1 SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] SMILES CN(C)c2ccc(/N=N/c1cc{1}c(O)cc1)cc2 SMILES CC1={5}C(O)C(CO)=C(C)C(C)={3}C1O SMILES O{1}CC1=CC=C(C(C)(C)C)C=C1 SMILES NCCC{1}[C@H](O)O SMILES NCCC{1}C(O) SMILES O={1}C(O)CC{4}CN SMILES N#CC1=CN=C2{7}NC=NC(N)=C21 SMILES O{1}CCCCN=[N+]=[N-] SMILES O={1}C(O)c1ccc(Br)cc1 SMILES O{7}Cc1ccc(Br)cc1 SMILES O{7}Cc1ccc(Cl)cc1 SMILES O{1}c1ccc(Cl)cc1 SMILES O=C({1}CO)Nc1ccc(Cl)cc1 SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C={7}C(O)C={5}C3O){4}C(O)=C1 SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C(C/C=C(C)\C)={7}C(O)C={5}C3O){4}C(O)=C1 SMILES O={1}C(O)/C=C(C)\C=C\{51}[C@@]1(O)[C@@]2(C)C{54}[C@@H](O)C[C@]1(C)OC2 SMILES FC1=CC=C({1}CO)C=C1 SMILES C/C(CC/C=C(C)/CC/C=C(C)\{65}C(O)=O)=C\CC1=C{1}C(O)=C(C)C={4}C1O SMILES CC(C)=c1oc(C){4}c(O)c1=O SMILES N#C[C@@H](O1)[C@@]1(C){4}CO SMILES C/C(C)=C\Cc1cc({1}C(=O)O)cc{4}c1O SMILES N#C/C=C(C)\{4}CO SMILES O=C1C=C{4}C(C{8}CO)(O)C=C1 SMILES C/C1={4}C(O)/C(=O)CO1 SMILES O=C1C={4}C(O)C=C(CCCCC)O1 SMILES N#CC1=CC={4}C(O)C=C1 SMILES S={8}C(O)NCC1=CC={4}C(O)C=C1 SMILES O{4}C1=CC(CC2={52}C(O)C({57}C(O)=O)={56}C(O)C=C2)={1}C(O)C=C1 SMILES O{4}C1=CC=C(C=O)C=C1 SMILES O{4}C1=CC=C({7}CO)C=C1 SMILES {1}OC1=CC=C({7}CO)C=C1 SMILES C1=CC=C2C(=C1){4}C(=CC(=O)O2)O SMILES O{51}Cc1ccc(O){3}c(O)c1 SMILES O=C(O)C1=CC=C{4}(O)C2=NC3=CC=CC=C3N=C21 SMILES O=C1O{5}[C@@H](O)C(OC)=C1 SMILES O{1}CC1=CC=C(C)C=C1 SMILES O{1}C1=CC(O)=C(C)C=C1 SMILES O{1}CCCCC1=CC=CC=C1 SMILES O=C({1}CO)Nc1ccncc1 SMILES O{1}CC1=CC=C(C(F)(F)F)C=C1 SMILES OC/C=C/c1cc{1}c(O)c{3}c1O SMILES C{9}[C@@H](O)CCc1ccc(O)c(O)c1 SMILES O=C1O[C@@]2([H])C(CC{4}[C@@H](O)C2)=C1 SMILES O=C1O[C@@]2([H])C(CC{4}[C@H](O)C2)=C1 SMILES CCCCCCCCCCCCCCCCCCCCCCCC(C)CC{1}C(O) SMILES CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4[C@H](C){3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C SMILES C[C@]1({28}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C=C5C(CC)=O)C)CC[C@@]12[H] SMILES O=C1C2=C(C={3}C(O)C(C/C=C({54}CO)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31 SMILES O=C1OC2=C(OC/C=C(C)\{105}CO)C3=C(C=CO3)C=C2C=C1 SMILES CSC[C@H]1O[C@H]({3}[C@@H]({4}[C@@H]1O)O)N2C=NC3=C2N=CN=C3N SMILES O=c1{3}c(O)c(-c2c{53}c(O){54}c(O)c{52}c2O)oc2c{7}c(O){6}c{5}c(O)c12 SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2N[C@H]({24}C(O)=O)Cc(c2[nH]3)c4c3cccc4 SMILES O=C1C=C(C2=C(OC)C=CC=C2OC)OC3=C1{5}C(O)=C{7}C(O)={8}C3O SMILES O=C1C=C(OC2=C1{5}C(O)={6}C(O){7}C(O)=C2)C3={52}C(O){53}C(O)={54}C(O){55}C(O)=C3 SMILES O=C(C1=C(C={7}C(O){6}C(O)={5}C1O)O2)C=C2C3=C{53}C(O)={54}C(O){55}C(O)=C3 SMILES O{54}C1={53}C(O){52}C(O)=C(C=C1)C(O2)={3}C(O)C(C3=C2{8}C(O)={7}C(O){6}C(O)={5}C3O)=O SMILES O=C1OC2=C({5}C(O)={6}C(O){7}C(O)=C2)C=C1 SMILES {8}NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H]({2}N){1}CO SMILES O=C(C=C(C)O1)C2=C1{8}C(O)=C(C){6}C(O)={5}C2O SMILES C[C@@H]2Cc1c(O){6}c(O)cc(O)c1C(=O)O2 SMILES C{1}[CH:1](O)/C=C/C12OC1(C)C{12}C(O)CC2(C)C SMILES O=C1C=C(OC2=C1{5}C(O)=C{7}C(O)=C2)C3={52}C(O){53}C(O)={54}C(O){55}C(O)=C3 SMILES O=c1cc(-c2{52}c(O){53}c(O)c{55}c(O){56}c2O)oc2c{7}c(O){6}c{5}c(O)c12 SMILES O=c1{3}c(O)c(-c2{56}c(O)ccc{52}c2O)oc2c{7}c(O)c{5}c(O)c12 SMILES O=C1C(O)C(C2=CC={54}C(O)C=C2)OC3=C1{5}C(O)=C{7}C(O)={8}C3O SMILES CC(O1)(C)C=CC2=C1C(C)={7}C(O)C(C=O)={5}C2O SMILES O=C(C=C(C)O1)C2=C1C={7}C(O)C(C)={5}C2O SMILES O=C(C=C(C)O1)C2=C1C(C)={7}C(O)C={5}C2O SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O SMILES OC1=C{7}C(O)=CC(OC(C)C2)=C1C2=O SMILES Cc1cc(=O)c2c(O){6}cc(O)cc2o1 SMILES CCCC1=CC(C2=C(O1)C={7}C(O)C={5}C2O)=O SMILES Cc2{7}c(O)c(C)c1COC(=O)c1{5}c2O SMILES O=C1C=COC2=C1{5}C(O)=C{7}C(O)=C2 SMILES CCCCCC=CCC=CCCCC{1}(O)=O SMILES C/C(CC{15}C(C)O)=C(C)/C(=O)CCC(C)(CC{19}C(C)O)C1C(C)CC(=O)CC1(C)C SMILES C/C1=C/CC(C(C)(O){7}CO)CC1=O SMILES OC1=CC({57}C(O)=O)=C(C(O)=C1OC2=C(C=C(C(O)=C2O)O){107}C(O)=O)C3=C(C=C(C(O)=C3O)O){7}C(O)=O SMILES S=C(NC1=CC(C(O)=O)=C(C(C2=C(O3)C=C(O)C=C2)=C4C3=CC(C=C4)=O)C=C1)NCCCCCCC{8}CO SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES NCCCC{1}CO SMILES C[C@@H]2Cc1c(Cl){6}c(O)cc(O)c1C(=O)O2 SMILES C[C@@]12[C@@H]3[C@@H](C({11}C(O)=O)=CO{1}[C@H]3O){6}[C@H](O)[C@@H]1O2 SMILES O{3}C1=CC(CC)=C{1}C(O)=C1C SMILES O=C1[C@@](C)(C2(C)C)C{5}[C@@H](O)[C@@H]2C1 SMILES CCCCCC(O)C/C=C/{1}C(=O)O SMILES COc3c{5}c(O)c2c(=O)cc(c1ccccc1)oc2c3OC SMILES O=C1C2=C(C(C3=C1C(C(O)=O)=CC(C(O)=O)=C3)=O){5}C(O)=CC=C2 SMILES O=C(N1C2=C3C=CC=C2){5}C(O)=CC4=C1C3=CC=N4 SMILES CC1=CC2=C(C(C3=C({1}C(O)={2}C(O)C={4}C3O)C2=O)=O){5}C(O)=C1 SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES O=C1C2=C(C=C(C(C[C@](C)(C3)O)=C2C3=O)O)C(C4=C(O){9}C=CC=C41)=O SMILES O=c1oc(C)cc2c(OC){6}c(O)c{8}c(O)c12 SMILES O=C1COC(C)={4}C1O SMILES O{2}C1N{1}C=C([N+]([O-])=O)C=C1 SMILES O=CCCC{1}C(=O)O SMILES O{1}CCCCCC1=CC=CC=C1 SMILES O{2}C1N{1}C=C(C(F)(F)F)C=C1 SMILES O=C1N{1}C=C(C(F)(F)F)C=C1 SMILES CCCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCC{1}C(=O)O SMILES C[C@@H]1CN[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@H](O)C1 SMILES C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@@H](O)C1 SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC{3}[C@H](O)C[C@]25CC[C@]34OO5 SMILES COC(C1=CO{19}[C@@H](O)C(C=C)C1C[C@H]2C3=C(C4=CC=CC=C4N3)CC({24}C(O)=O)N2)=O SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)[C@]4([H])[C@@H]({20}[C@@](C)(O)CC{24}C(O)C(C)=C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C SMILES C=C1CCC6(OC1)OC5CC4C3CCC2{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1{4}[C@H](O){3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C SMILES 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O{51}CC1OCC[C@H](C)CCCC2CCC([C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@H](CCC[C@@H](C)CCOCC({1}CO)OCC[C@H](C)CCCC3CCC([C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)C3)C)C2 SMILES O[Si](O)(O){1}O SMILES C/C1=C/C(=O){5}[C@]2(O)/C=C\O{1}[C@@H](O)C12 SMILES C[C@H]({22}[C@@H](O)C/C=C(C)\C)[C@H]1{16}[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC{3}[C@H](O)[C@]5({29}CO)C)C4 SMILES CN1[C@H](C(=O)N({14}[C@](C1=O)(CC2=C{53}C(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] SMILES CN1[C@H](C(=O)N({14}[C@](C1=O)(CC2=CC(=CC=C2))O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] SMILES [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@H](O)C3=CC(OC)={4}C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC={54}C(O)C(OC)=C5)OC1 SMILES O{1}[C@@H]1[C@@]2([H])[C@](C{7}[C@H](O)[C@@H]2{8}CO)([H])C=CO1 SMILES C=C(C)C{1}CO SMILES CC([C@@H]1[C@@H]([C@H]({11}C(C)(O)C)CC2)C3[C@@]12C)=CC3=O SMILES C/C2=C/1C[C@H]({11}C(C)(C)O)[C@H](C)C[C@H](C)C1CC2=O SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)C5(C)C SMILES COC1=C(OC)C=CC(C[C@@H]2COC({2}[C@@]2(CC3=CC(OC)={54}C(O)C=C3)O)=O)=C1 SMILES C[C@@]12CCC[C@](C)({19}C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3 SMILES C[C@]1(CC[C@H](O1){7}C(C)(C)O)C=C SMILES CC1(O[C@](CC{6}[C@@H]1O)(C=C)C)C SMILES O={9}C(O)/C=C/c1cc{4}c(O)cc1 SMILES C{8}C(C)(O)[C@H]1CC[C@](O)(CO)CC1 SMILES CC(C1=CC={1}C(C(Br)=C1)O)(C2=CC(Br)={51}C(C(Br)=C2)O)C SMILES C/C2=C/[C@H]1O[C@@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2 SMILES C/C2=C/[C@H]1O[C@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2 SMILES O{15}CC1=CC[C@]2(CC1)[C@@H](C(C)C){2}[C@@H](O)C[C@H]2C SMILES CC(CC{10}C(O){11}C(C)(O)C)[C@]1([H])CC[C@H]({14}CO)C=C1 SMILES C[C@@H]1C[C@@H]([C@@H]2C3=C(C(C4=CC={54}C(O)C=C4)=CNC3=O)O[C@H]([C@H]2C1)C)C SMILES O={13}C([C@]12[C@]3({17}CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H]){11}[C@@H](O)[C@@]52[C@@H](C)C5)O SMILES COC1=C{4}C(O)=C{6}C(O)=C1[C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2 SMILES COC1=C([C@H]2[C@H]({9}[C@@H](O)C3=CC=CC=C3)O2){6}C(O)=C{4}C(O)={3}C1O SMILES COC1=C({6}C(O)=C{4}C(O)={3}C1O){7}[C@@H]({8}[C@@H](O){9}[C@H](C2=CC=CC=C2)O)O SMILES O{2}/C(C#N)=C(/C=C\C(O)=O)CC(O)=O SMILES O=C1CC[C@H](C{102}C(O)=O)[C@@H]1C/C=C\C{55}CO SMILES C{25}[C@]1(O)C(=O)OC2C[C@@]1(C)CC2C6CCC5C4C/C=C\3C{3}[C@@H](O)C{1}[C@@H](O)[C@]3(C)C4CC[C@@]56C SMILES O={4}C(O)/C1=C/O{1}[C@@H](O)/C(=C\{2}CO)C1CC(=O)OCCc2cc{13}c(O)cc2 SMILES O={9}C(O)/C=C/C1=CC={4}C(O)C={2}C1O SMILES COC1=CC(C/C=C(C)\C)={1}C(C2=C1OC3=C(C={7}C(C={5}C3O)O)C2=O)O SMILES COC1=CC(C/C=C(C)\C)={1}C(C2=C1OC3=C(C(C/C=C(C)\C)={7}C(C={5}C3O)O)C2=O)O SMILES O{11}CCCCCCCCCC{1}CO SMILES O=C1C[C@](C)(O)C[C@]2(O){12}[C@@]1(O)C(C(C3=CC={9}CC(O)=C3C4=O)=O)=C4[C@H](O)C2 SMILES C/C1=C/CC(C{8}(C)(O){9}CO)CC1 SMILES COC1={4}C(C=CC(=C1)C=O)O SMILES CC1(CC{17}C2(O)CC[C@@]3(C([C@@H]2C1)=C[C@@H](OC)[C@@H]4[C@]5(CC{3}[C@@H]([C@@]({23}CO)([C@@H]5CC[C@]43C)C)O)C)C)C SMILES CC6(C)CCC45CC[C@@]3(C)[C@]2(C)CCC1[C@@](C)({28}CO){3}[C@@H](O)CC[C@]1(C)C2/C=C\C3(OC4)C5C6 SMILES C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3{16}[C@@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O SMILES C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3C(=O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O SMILES CC(O)C(C(C)C)(O)C1C=C([C@@H]2{16}[C@H](O)C[C@@]3([H])C4=CC[C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)C(O1)=O SMILES CC(C)[C@@]6([C@H]5OC(=O)[C@H]([C@@H]4CC[C@H]3/C/2=C/C[C@H]1C{3}[C@@H](O)CC[C@]1(C)C2=C\C[C@@]34C){21}[C@H]5O)O[C@H]6C SMILES CC(C)[C@]([C@@]1(C)OC)(O)[C@@H]2[C@H](O1)[C@@H]([C@@H]3{16}[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)[C@@H](O2)O SMILES C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(={4}C3O)C(=O)C5=C(C4=O)C={6}C(C={8}C5O)O SMILES C[C@@H]4C(=O)OC5CC3C2C/C=C\1C{3}C(O)CC[C@]1(C)C2CC[C@]3(C)C45 SMILES O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1 SMILES 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O=C/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1 SMILES O=C(C=C(C1=CC=CC=C1)O2)C3=C2C(OC)={7}C(O)C={5}C3O SMILES O=C1C2=C(OC3={4}C({3}C(O)=C{1}C(O)=C31)O)C=CC=C2 SMILES CC1=CC2=C(C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O)C(O)=C1 SMILES O{8}C1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O SMILES C{11}[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C){3}[C@H](O)C[C@]21[H])(O){12}CO SMILES C{11}[C@@]([C@H](CC{10}[C@]1(O)C)C[C@@]2([H]){4}[C@](C)(O)CC[C@]21[H])(O){12}CO SMILES C[C@H](C(C)C){23}[C@H](O){22}[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C{6}[C@H](O){5}[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES C[C@H]({25}C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C({6}[C@@H](O){5}[C@@]4(O)C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES C[C@@H]1CCC6(OC1)OC5CC4C3C{6}[C@@H](O)C2C{3}[C@@H](O)C(=O)C[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)c1oc(=O){3}c{4}c(O)c1)C)O SMILES N#C/C=C({4}CO)/{5}CO SMILES C=C1CC[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C SMILES C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C{1}[C@@H](O)CC1(C)C)/C=C/C=C(C)\C=C\C2=C(C)\C{32}[C@@H](O)CC2(C)C SMILES COc1cc(CCC(C)=O)cc{4}c1O SMILES C=C(C)C(C)CC6O[C@]15C[C@]4(CO1)C(CCC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2CC[C@]34C)C5[C@@]6(C)O SMILES N{5}[C@@H]1{4}[C@@H](O)C{2}[C@](O)({1}C(=O)O)O{6}[C@H]1{7}[C@H](O){8}CO SMILES CSC[C@H]1O{1}[C@H](O)[C@H](O)[C@H]1O SMILES O{7}C[C@H]1N[C@H]({1}CO){2}[C@@H](O){3}[C@H](O){4}[C@H]1O SMILES O=C1C2=C(C={3}C(O)C(C/C=C(C)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31 SMILES C[C@H]1CCC{13}[C@@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O SMILES C/C2=C/O{1}[C@@H](O)C3[C@H]1O[C@H]1{6}[C@@H](O)C23 SMILES C[C@]34CC[C@@H]2c1cc{3}c(O)cc1CC[C@H]2[C@@H]3CC[C@@H]4O SMILES C[C@H]1CCC{13}[C@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O SMILES O{3}[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)C(C4=CC(OC4)=O)=CC{14}[C@@H]3O)=O)C1 SMILES OC1=CC({11}CO)=CC2=C1C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O | ||||
| Suc | nsu* | 98 | 81 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
| Suc | 98 | 81 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda | |||
| SUG | * | sug | 200 | 116 | superclass: any monosaccharide | |
| SUG | 200 | 116 | <ANY> | |||
| Sug | sug | 418 | 382 | alias: any monosaccharide | ||
| anhKdo-ol Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C 6-deoxy-3-hydroxy-arabino-hexose anhKdo 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranose LDmanHep/DDmanHep 2,6-dideoxy-4C-acetyl-α-L-xylo-hexose (quinovose B, trioxacarcinose B) 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose 4-amino-digitoxose anhMan-ol bDRibf derivative α-L-cinerulose (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1-acetyl-2-methyl-2-imidazolino[5,4:3,2]-2,3-dideoxymannuronic acid 2,3,4-triamino-2,3,4-trideoxy-L-arabinose 3,5-dideoxy-5-amino-D-glycero-D-galactulose 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) 5-amino-10-keto-3,5,9,11-tetradeoxy-D-glycero-D-galacto-undec-2-ulosonic acid 5-deoxy-5-methylsulfanyl xylofuranose amycolose, 3C-α-aminoethyl-2,6-dideoxy-ribo-hexopyranose, 3C-α-aminoethyl-digitoxose β-D-1-amino-1-deoxyribofuranose 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid 5-methylthio-xylose bDGulpN1N, 1,2-diamino-1,2-dideoxygulose D-erythronic acid 1,4-lactone xylo-hexos-4-ulose derivative β-5-amino-3,5-dideoxy-D-galacto-octulosonic acid β-D-6-deoxy-4C-methyl-xylo-hexos-3-ulose (2-amino-2-carboxyethyl)thiolincosamide 1-deoxy-amicetose 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose 2,3,6-trideoxy-3-amino-D-ribopyranose 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid 2,4-diamino-2,4-dideoxy-fucopyranose 2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptose 2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid 1,5-lactone 2-hydroxy-4,6-dideoxy-b-L-lyxohexapyranose 2-thio-b-D-mannopyranose 3,4,4'-O-derivative of glucose 3,6-dideoxy-ribo-heptose 3-deoxy-D-manno-2-octulose 4,6-dideoxyglucose 4-deoxy-ribitol 4C-hydroxymethyl-octitol 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid 5-methylthioribose 6-azaniumyl-6-deoxy-galactopyranose 6-deoxy-6-amino-galactopyranose 6dxylHexpN-4-gem-diol ??anhKdo? anhMan-ol1d bD4dthrHexp4enodialdose D-cymaral glucitol diacetal HexA-P HexpNA hydrate-form of bDribHexp-3-ulo L-aculose tricyclic uronic acid unassigned monosaccharide xDAra?-onic, D-arabinonic acid α-homonojirimycin α-L-2,3,6-trideoxy-erythro-hexose (L-amicetose) 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose 1,5-dideoxy-ribitol 1-amino-1,4-deoxy-ribitol 1-amino-1,6-dideoxymannose, 1-aminorhamnose 1-azido-1-deoxy-glucopyranose 1-deoxy-tetritol 1-deoxymannojirimycin 1-deoxynojirimycin 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose 2,3,6-trideoxy-glycero-hexapyranos-4-ulose 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranosyl 2,4-diacetamido-2,4,6-trideoxyhexose 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2,4-diamino-2,4-dideoxygalactose 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid 2-amino-2,3-dideoxy-D-erythro-hex-2-enono 1,5-lactone 2-amino-2,3-dideoxy-ribo-hexose 2-amino-2,6-deoxy-xylo-5,6-en-hexose 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) 2-amino-2,6-dideoxy-hex-4-ulose 2-amino-2,6-dideoxy-hexos-4-ulose 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) 2-aminoglucono 1,5-lactone 2-deoxy-2,3-dehydro-neuraminic acid 2-deoxyquinovose 2-hydroxyethylthiolincosamide 2-octulosonic acid 3,6,8,10-tetradeoxydecose (aurantose) 3,6-dideoxy 4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-xylHex 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-α-xylohexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-a-xylo-hexopyranoside 3,6-dideoxy-4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose 3,6-dideoxy-5,7-di-O-methyl-4-C-[(R)-1-hydroxyethyl)]-D-lyxo-D-allo-undecose 3,6-dideoxy-L-ribo-hexose 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexos-4-ulose (dehydrovancosamine) 3-deoxy-aldulosonic acid 3-deoxy-D-manno-heptulosonic acid 3-deoxy-L-glycerotetritol 3-deoxyheptulosonic acid 4,6-dideoxy-3-keto-α-D-erythro-hexopyranose 4,6-dideoxy-4-amino-hexopyranose 4,6anhKdo 4,7-anhydro-3-deoxy-D-manno-octonic acid 4-amino-6-deoxy-hexose 4-azido-4,6-dideoxy-glucopyranoside 4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-3,6-deoxy-xylHex 4-C-(1-hydroxyethyl)-2,6-dideoxy-α-L-xylo-hexose 4-deoxy-threo-hex-4-enopyranosiduronoic acid 4-keto-3,6-dideoxy-threo-hexos-4-ulose 4-thiogalactosamine 5,6-dehydro-3-deoxy-manno-oct-2-ulopyranonose 5,7-diamino-5,7,9-trideoxy-non-2-ulosonic acid 5-amino-3,5-dideoxy-b-lyxo-nonulopyranosonic (rhodaminic) acid 5-amino-3,5-dideoxy-D-galacto-hept-2-ulosonic acid 5-amino-5-deoxy-D-ribofuranose 5a-carba-β-D-mannose 6-amino-6-deoxygalactose 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-5C-methyl-lyxo-hexose 6-deoxy-D-arabino-heptos-4-ulose 6-deoxy-Hepp 6-deoxy-Hex 6-deoxyhomoDMDP 6daraHexpN-4-gem-diol 6dlyxHexp-4-gem-diol 6dlyxHexpN-4-gem-diol 6xylHexpN-4-gem-diol 7-deoxy-L-glycero-alpha-D-manno-heptopyranose 8-amino-8-epi-pseudaminic acid 9-azido-9-deoxy-Neu5Ac 9-azido-9-deoxy-Neup5Ac aD6dlyxHexp-4-gem-diol anhMan b-2,4-anhydro-Pse5NAc7N C4-alkyl-3,6-dideoxy-Hex cinerulose cinerulose A cinerulose B D-2,6-dideoxyerythro-hexos-3-ulose (kerriose) D-gluconic acid D-xylonic nitrile DMDP erythronic acid 1,4-lactone Glc or Gal (unclear) Glc, Man or Gal Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp GlcpNAc-oxidised glucose, galactose, mannose, xylose, fucose gulonic acid Hepp HexN homoDMDP Kdo-1,4-lactone L-4-amino-4-deoxy-xylonic acid, xLXyl4N-onic L-glycero-7-deoxy-D-manno-heptose methylthiolincosamide modified ??GalNA O(6)-ethyl-2'-deoxyguanosine O(6)-methyl-2'-deoxyguanosine pentose < untitled 0 > < untitled 1 > < untitled 2 > unidentified tetritol unknown α-deoxyhexose sugar in pyranose form xDManaN1N α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose α-D-6-sulfoquinovopyranose α-D-xylofuranosuronic acid α-homomannojirimycin α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose β-D-1-amino-1-deoxyribopyranose β-D-1-amino-3-deoxy-erythropentofuranose β-D-1-deoxy-1-phospho(difluoro)methyl-mannopyranose β-D-1-deoxy-1-phosphomethyl-mannopyranose β-D-5-methylgalacturonic acid β-homomannojirimycin β-homonojirimycin | 29 21 15 9 8 6 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES 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O{6}[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3{2}[C@H]2O SMILES O=C(O)[C@@H](O)[C@H](O){4}[C@H](O)CO SMILES O{7}C[C@H]1N[C@H]({1}CO){2}[C@@H](O){3}[C@H](O){4}[C@H]1O SMILES C[C@H]1O{1}[C@H](O)CC[C@@H]1O SMILES O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O SMILES C[C@H](O)[C@@H](O)[C@@H](O){1}CO SMILES OCC[C@@H](O)[C@@H](O){1}CN SMILES C[C@@H]1O{1}C(O)[C@H](O)[C@H](O)[C@H]1O SMILES N#N=N[C@@H]1O[C@H](CO){4}[C@@H](O)[C@H](O)[C@H]1O SMILES C{2}C(O)C(O)CO SMILES OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O SMILES C[C@H]({6}[C@H]([C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O){1}S)N)O SMILES C[C@@H]1O{1}[C@@H](O)CCC1=O SMILES O{1}C1[C@H](N)C(N)=C[C@@H](C(O)=O)O1 SMILES CC1C(NC(C)=O){3}C(O)C(NC(C)=O){1}C(O)O1 SMILES O{1}[C@@H]1{2}[C@H](N){3}[C@H]([C@@H](N)[C@@H](CO)O1)O SMILES OCC[C@H]1N[C@@H](O)[C@H](O)[C@H]1O SMILES O=C([C@@]12OC[C@@H](O)[C@H](O2){4}[C@H](O)C1)O SMILES O=C1C(N)=C[C@H](O)[C@@H]{6}(CO)O1 SMILES {2}N[C@@H]1C{4}[C@H](O)[C@@H](CO)OC1O SMILES 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C[C@H]1O{1}[C@H](O)[C@H](O)C[C@@]1([C@H](OC)C[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)CO)O SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)C[C@H]1O SMILES C[C@@H]1O{1}[C@@H](O)C[C@](C)(N)C1=O SMILES O=C([C@]1(C[C@H]({4}[C@H]([C@H](O1)CO)O)O)O)O SMILES OC{2}[C@](O)([H])CCO SMILES C[C@H]1O{1}[C@H](O){2}[C@H](O)C(=O)C1 SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O SMILES C[C@H]1O{1}[C@H](O){2}[C@H](O){3}[C@@H](O)[C@@H]1N=N#N SMILES O{1}[C@@H]1[C@H](O)C[C@](O)([C@H](OC)C[C@@H](OC)[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C)O1 SMILES CC(O)[C@@]1(O)[C@H](C)O{1}[C@@H](O)C[C@H]1O SMILES O=C(O)/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1 SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)CC1=O SMILES N{2}[C@H]1{1}[C@H](O)O[C@H](CO)[C@H]({4}S)[C@@H]1O SMILES {2}[C@@]1(O)(C(=O)O)C{4}[C@@H](O)C=C([C@H](O)CO)O1 SMILES CC(O){7}C(N)C1O{2}C(O)(C(=O)O)[C@H](O)C(O){5}[C@@H]1N SMILES O{8}C({7}C([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO SMILES N{5}[C@H]1[C@H](CO)O{2}[C@@](O)(C(O)=O)C[C@@H]1O SMILES O{5}C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O{1}[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)C1)O)O)O SMILES {6}C([C@@H]1[C@@H]([C@@H]([C@H]({1}C(O1)O)O)O)O)N SMILES O{1}[C@@H]1[C@H](O)[C@@H](O)[C@@]([C@H](C[C@@H]([C@@H]([C@@H](C)O)O)O)O)(O)[C@H](O1)C SMILES CC1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES C[C@@]1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES O=C1{5}[C@H](O{1}[C@@H]([C@H]([C@@H]1O)O)O)CCO SMILES OCC[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O SMILES O{1}[C@H]1O[C@@H](C)C([C@H](O){2}[C@H]1N)(O)O SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)[C@@H](O)C1(O)O SMILES C[C@H]1C([C@@H](O){2}[C@@H](N){1}[C@@H](O)O1)(O)O SMILES C[C@H]1O{1}[C@H](O){2}[C@H](N)[C@@H](O)C1(O)O SMILES [H][C@]1([C@@H](O)C)O{1}[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O SMILES O{4}[C@@H](C1){5}[C@@H]([C@H]({7}[C@H]([C@@H](C)N)N)O{2}[C@]1(C(O)=O)O)N SMILES O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O{2}[C@](C(O)=O)(O)C1 SMILES O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O{2}[C@](C(O)=O)(O)C1 SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)[C@@H](O)C1(O)O SMILES C{8}[C@@H]({7}[C@@H]([C@@H]1O[C@]2(C[C@@H]({5}[C@@H]1N)O2)C(O)=O)N)O SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)CC1=O SMILES C[C@H]1C(=O)CC{1}[CH](O1)O SMILES C[C@H]1O{1}[C@@H](O)CC(=O)[C@@H]1O SMILES O=C(O)[C@H](O)[C@@H](O){4}[C@H](O)[C@H](O)CO SMILES N#C{2}[C@H](O){3}[C@@H](O){4}[C@H](O){5}CO SMILES OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O SMILES O=C1[C@H](O)[C@H]({3}O)CO1 SMILES O{1}C(C(NC(C)=O)CO)OC(CO)CO SMILES {6}C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O SMILES OCC(O)[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O SMILES O=C1O[C@H](CC1=O){5}[C@H]({6}[C@@H]({7}[C@H](O){8}CO)O)O SMILES N{5}C(=O)[C@@H](N)[C@H](O)[C@@H](O){1}CO SMILES C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)O SMILES CS[C@H]1O[C@H]({6}[C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O SMILES CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 SMILES COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 SMILES O{4}[C@@H]1{5}CO{1}[C@H](O){2}[C@@H](O){3}[C@H]1O SMILES C[S+](CCC[NH3+])C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O=C1{4}[C@H](O){5}[C@@H]({6}CO)O{1}[C@H](O){2}[C@@H]1O SMILES O[C@@H]1{1}[C@@H]O[C@@H](C)[C@@H]1O SMILES OC{2}C(C(CO)O)O SMILES NC[C@H]1O{1}[C@H](O)[C@H](N)C[C@@H]1O SMILES O{1}[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1CS(=O)(O)=O SMILES O={5}C(O)[C@H]1O{1}[C@H](O){2}[C@H](O){3}[C@H]1O SMILES OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O SMILES CC(=O)[C@@]1(O)[C@H](C)O{1}[C@@H](O)C{3}[C@@H]1O SMILES C[C@@H]1CO{1}[C@@H](N)[C@H](C)[C@@H]1C SMILES N{1}[C@H]1[C@@H](C[C@@H](CO)O1)O SMILES O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C(F)(F){1}P(O)(O)=O SMILES O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C{1}P(O)(O)=O SMILES O={6}C(O)[C@](C)1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O){4}[C@H]1O SMILES OC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O SMILES OC[C@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | ||||
| Tag | hex | ket | 1 | 1 | h?112h201112 | tagatose (lyxo-hex-2-ulose) |
| a-D-Tagp | 1 | 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[CH2](O) oooood | |||
| Tag-onic | hex | ket | 6 | 5 | A?112h001112 | lyxo-hex-2-ulosonic acid |
| a-D-Tagp-onic b-D-Tagp-onic | 4 2 | 3 2 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aooood[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O) aooood | |||
| Tal | hex | ald | 9 | 9 | ?1112h111112 | talose |
| a-L-Talp a-D-Talp a-?-Talp | 4 3 2 | 4 3 2 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo2 variants possible; use an icon → oooodo | |||
| Tal-ol | hex | ol | 0 | 0 | h1112h211112 | talitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| TalA | hex | ald | 0 | 0 | ?1112A111110 | taluronic acid |
| no configuration variants are populated | Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose) | |||||
| TalN | hex | ald | 1 | 1 | ?1112h_2*N111112 | 2-amino-2-deoxytalose |
| b-L-TalpN | 1 | 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo | |||
| TalN3N | hex | ald | 0 | 0 | ?1112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxytalose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| TalNA | hex | ald | 0 | 0 | ?1112A_2*N111110 | 2-amino-2-deoxytaluronic acid |
| no configuration variants are populated | Anoooa (acyclic), onooda (pyranose), onodoa (furanose) | |||||
| Tau | nsu* | pep | 1 | 1 | *1OSCCN*3/3=O/3=O022 | taurine (2-aminoethanesulfonic acid) |
| Tau | 1 | 1 | [CH2](N)[CH2][1S](=O)(=O)O adn | |||
| tBu | mva* | alk | 5 | 5 | *OCC/3C/3C0333 | tret-butanol |
| tBu | 5 | 5 | [C]([CH3])([CH3])([CH3])O oddd | |||
| TET | tet* | sug | 1 | 1 | QQQQ | superclass: tetrose |
| TET | 1 | 1 | <ANY> | |||
| Tet | tet | sug | 0 | 0 | alias: tetrose | |
| no configuration variants are populated | ???? (acyclic), ???? (furanose) | |||||
| Thr | nsu | pep | 286 | 233 | A21m_2*N0113 | threonine (2S,3R) |
| ?-Thr L-Thr D-Thr | 210 75 1 | 164 68 1 | 2 variants possible; use an icon → anod [CH3][C@@H](O)[C@H](N)[C](=O)O anod[CH3][C@H](O)[C@@H](N)[C](=O)O anod | |||
| Thre | tet | ald | 0 | 0 | ?12h1112 | threose |
| no configuration variants are populated | Aooo (acyclic), oood (furanose) | |||||
| Thre-ol | tet | ol | 40 | 40 | h12h2112 | threitol |
| D-Thre-ol ?-Thre-ol L-Thre-ol | 23 12 5 | 23 12 5 | [CH2](O)[C@@H](O)[C@H](O)[CH2](O) oooo2 variants possible; use an icon → oooo[CH2](O)[C@H](O)[C@@H](O)[CH2](O) oooo | |||
| Thre-onic | tet | opn | 11 | 11 | A12h0112 | threonic acid |
| ?-Thre-onic L-Thre-onic D-Thre-onic | 5 4 2 | 5 4 2 | 2 variants possible; use an icon → aooo[CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) aooo[CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) aooo | |||
| ThreN | tet | ald | 0 | 0 | ?12h_2*N1112 | 2-amino-2-deoxythreose |
| no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
| thrPen-4-ulo | pen | ald | 1 | 1 | ?12Oh11102 | threo-pentos-4-ulose (ald function at C1, keto at C4) |
| b-L-thrPenp-4-ulo | 1 | 1 | [CH2](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxd | |||
| Tig | mva* | lip | 61 | 57 | *OCC=^ECC/4C/3=O00133 | tiglic acid ((E)-2-methylbut-2-enoic acid) |
| Tig | 61 | 57 | [CH3]/[CH]=[C]([CH3])/[C](=O)O aDDdd | |||
| Trp | nsu | pep | 11 | 11 | A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3)01201001111 | tryptophan |
| ?-Trp L-Trp | 6 5 | 6 5 | [C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][CH](N)[C](=O)O andDNDDDDDD [C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][C@H](N)[C](=O)O andDNDDDDDD | |||
| Tyr | nsu | pep | 80 | 79 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011 | tyrosine |
| ?-Tyr L-Tyr D-Tyr | 64 8 8 | 64 7 8 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDODD [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDODD[CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDODD | |||
| Tyv | hex* | ald | 93 | 83 | ?1d22m112113 | 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt |
| a-Tyvp b-Tyvp ?-Tyvp ?-Tyv? | 86 4 2 1 | 76 4 2 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd2 variants possible; use an icon → ?od??d | |||
| Tyv4N | hex* | ald | 1 | 1 | ?1d22m_4*N112113 | 4-amino-3,4,6-trideoxy-D-arabino-hexose |
| a-Tyvp4N | 1 | 1 | [CH3][C@@H](O1)[C@@H](N)[CH2][C@H](O)[C@@H](O)1 oodndd | |||
| Udo | mva* | lip | 26 | 17 | *OCCCCCCCCCCC/3=O02222222223 | undecanoic acid |
| Udo | 26 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddd | |||
| Und | mva* | alk | 27 | 27 | *OCCCCCCCCCCC22222222223 | undecanol |
| Und | 27 | 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd | |||
| Vac | mva* | lip | 29 | 29 | *OCCCCCCCCCCC=^XCCCCCCC/3=O022222222211222223 | vaccenic acid (11-octadecenoic acid) |
| Vac | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd | |||
| Val | nsu | pep | 93 | 68 | A2dm_2*N_3*C01133 | valine |
| ?-Val L-Val | 69 24 | 59 9 | [CH3][CH]([CH3])[CH](N)[C](=O)O anddd [CH3][CH]([CH3])[C@H](N)[C](=O)O anddd | |||
| Van3N3CMe | hep* | ald | 1 | 1 | ?d621m_3*N_3*C1201133 | 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine) |
| a-Vanp3N3CMe | 1 | 1 | [CH3][C@H](O1)[C@@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1 odnoddd | |||
| Vl | mva* | lip | 7 | 7 | *OCCCCC/3=O02223 | valeric acid |
| Vl | 7 | 7 | [CH3][CH2][CH2][CH2][C](=O)O adddd | |||
| Xul | pen | ket | 32 | 24 | h?12h20112 | threo-pent-2-ulose (xylulose) |
| b-D-Xulf a-D-Xulf b-L-Xulf ?-L-Xul? b-?-Xulf ?-D-Xulf a-L-Xul? ?-D-Xul? | 16 5 3 2 2 2 1 1 | 11 5 2 2 1 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ooood[CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O ooood[CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O ooood2 variants possible; use an icon → o?oo?2 variants possible; use an icon → ooood[CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ooood[CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O o?oo?2 variants possible; use an icon → o?oo? | |||
| Xyl | pen | ald | 4756 | 3004 | ?212h11112 | xylose |
| b-D-Xylp a-D-Xylp b-?-Xylp ?-D-Xylp b-L-Xylp ?-D-Xyl? b-D-Xyl? ?-?-Xylp b-?-Xyl? ?-?-Xyl? a-?-Xylp b-D-Xylf ?-L-Xylp a-D-Xylf b-L-Xyl? a-L-Xylp D-Xyla b-L-Xylf | 3379 824 147 133 74 56 42 40 18 13 10 6 4 3 3 2 1 1 | 2230 362 116 109 39 54 26 27 7 10 10 6 1 3 1 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood2 variants possible; use an icon → ooood[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood3 variants possible; use an icon → ?oo??2 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooood4 variants possible; use an icon → ?oo??6 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooood[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo2 variants possible; use an icon → ?oo??[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood[CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aoooo[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo | |||
| Xyl-ol | pen | ol | 9 | 9 | h212h21112 | xylitol |
| D-Xyl-ol ?-Xyl-ol | 8 1 | 8 1 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo2 variants possible; use an icon → ooooo | |||
| Xyl1N-ol | pen | ol | 2 | 2 | h212h_1*N21112 | 1-amino-1-deoxy-xylitol |
| D-Xyl1N-ol | 2 | 2 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](N) noooo | |||
| Xyl5S | pen | ald | 1 | 1 | ?212h_5*S11112 | 5-thio-5-deoxyxylose |
| a-D-Xylf5S | 1 | 1 | [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodh | |||
| XylN | pen | ald | 3 | 3 | ?212h_2*N11112 | 2-amino-2-deoxyxylose |
| a-D-XylpN | 3 | 3 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onood | |||
| XylN-onic | pen | opn | 8 | 8 | A212h_2*N01112 | 2-amino-2-deoxy-xylonic acid |
| L-XylN-onic | 8 | 8 | N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O anooo | |||
| xylHex-4-ulo | hex | ald | 0 | 0 | ?21U2h111012 | xylo-hexos-4-ulose |
| no configuration variants are populated | Aooxoo (acyclic), oooxdo (pyranose) | |||||
| Yer | oct* | ald | 27 | 25 | ?2d12m_4*1C^SC/2O*211201313 | 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) |
| a-Yerp b-Yerp a-Yer? b-Yer? | 13 10 3 1 | 12 10 2 1 | [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodxddod[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odx?dod[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odx?dod | |||
Residue is a name of the residue. When expanded, all anomeric, absolute and ringsize configurations are shown. Superclasses and aliases are in green.
Size is a type or carbon skeleton size of the residue:
- di, tri, tet, pen, hex, hep, oct, non, dec = sugars and derivatives; indicates the total number of carbons
- nsu = polyvalent non-sugar residues,
- mva = monovalent non-sugar residues (Ac, Me etc.)
- star (*) after Size means that residue can have NO different absolute configurations (e.g. Ac) or it's already specified in the residue name (e.g. LDmanHep, Kdo)
Type is a structural class of the residue:
- ald = cyclic aldose
- ket = cyclic ketose
- opn = open chain sugar
- sug = aldose, ketose or open-chain sugar (for superclasses)
- ol = alditol
- alk = alkyl
- lip = acyl
- sph = sphingoid
- ino = inositol derivative
- pep = amino acid
- not specified = none of the above
Abundance is how many times the residue and its forms appear in the database. Multiple instances within a single compound are counted as many times, as residue appear in the structure. If a residue and its configuration are considered widespread during structure iteration (see GRASS), its abundance is italized.
Structures is in how many distinct compounds the residue and its forms appear (multiple instances within a single compound are counted only once).
Proton count is a character code, each character specifying how many protons are attached to a corresponding atom, as numbered in the structural formula. Default positions that can form an outgoing bond are highlighted in red. When expanded, atomic patterns aligned to this code are displayed in this column.
WURCS is residue or modification code in WURCS 2.0 notation. If a residue can have absolute configurations (i.e. it is optically active and configuration is not a part of its name), its code is given for D-configuration. Star indices reflect substitution positions (carbon numbers); upon usage they should be reordered sequentially, and unused stars should be removed together with indices.
Description are the residue IUPAC name and other notes.
Atom types is <ANY> (unknown carbon skeleton size) or a character code for each ring form, each character corresponding to a carbon position, as numbered in the structural formula. Atomic patterns are aligned with proton count. Possible characters are:
- o = >CH-OH (hydroxy)
- n = >CH-NH- (amino)
- a = -COOH or -XOnOH, e.g. phosphate (acid)
- h = >CH-XH (carbon a hydrogenated heteroatom, e.g. -SH)
- A = -CHO or -C(OH)2 (carbon able to form a hemiacetal)
- d = -CH2- or >CH- or >CH< (deoxy)
- D = -CH= or >CH= (deoxy sp2) or sp-C
- O = -C(OH)= (hydroxy sp2)
- N = -C(NHR)= (amino sp2) or -CONH2 (amide)
- H = -CH(XH)= (sp2 carbon a hydrogenated heteroatom, e.g. -SH)
- x = other carbon (>C=O, etc.), including >C-OMe
- . = non-carbon atom included in atom numbering (except phosphate and sulfate functions)
- ? = any OR yet unclear
An icon 
is a link to structural formula, list of isomers (if ambiguous), SMILES string(s), list of stereomers (if ambiguous, per isomer), 3D model(s), and atom coordinates.
An icon is a link to corresponding MonosaccharideDB entry.
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Residue Size (* = enanthiomericity) Type Abundance Compounds Protonation Default linkage WURCS Description
-> Configuration Abundance Compounds Atom pattern SMILES count SMILES strings
1,2,6daraHex hex ald 0 0 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
1,3dgroTet-ol tet ol 0 0 3122 1 m2dh 1,3-dideoxy-glycero-tetritol
1,4dxylHex hex ald 30 30 211212 1 d21d2h 1,4-dideoxy-xylo-hexose
-> b-D-1,4dxylHexp 26 26 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-1,4dxylHexp 4 4 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1
1,5anhGlc-ol hex ol 2 2 211112 h2122h_1-5 1,5-anhydroglucitol (= 1dGlcp in pyranose form)
-> D-1,5anhGlc-ol 2 2 xoooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1
1,5daraHex-ol hex ol 1 1 311122 m122dh 1,5-dideoxy-arabinohexitol
-> L-1,5daraHex-ol 1 1 dooodo 1 [CH2](O)[CH2][C@H](O)[C@H](O)[C@@H](O)[CH3]
1,6anhGlc hex ald 0 0 211112 ?2122h_1-6 1,6-anhydroglucose
1,6anhGlcN hex ald 0 0 211112 ?2122h_1-6_2*N 2-amino-1,6-anhydro-2-deoxyglucose
1,6anhMur non* ald 7 7 111112103 1 ?2122h_1-6_2*N_3*OC^RCO/4=O/3C 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid)
-> ?-1,6anhMurp 3 3 dnxodddad 1 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21
-> ?-1,6anhMur? 3 3 dnx??ddad 2 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 ; [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21
-> b-1,6anhMurp 1 1 dnxodddad 1 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21
1,6dFru hex ket 8 7 301113 2 m?122m 1,6-dideoxy-fructose (1,6-dideoxy-arabino-hex-2-ulose)
-> b-D-1,6dFruf 8 7 dooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH3]
1,6dGul hex ald 3 3 211113 1 d2212m 1,6-dideoxygulose
-> ?-D-1,6dGulp 2 2 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> b-D-1,6dGulp 1 1 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
10b1C19 mva lip 14 13 0222222221222222233 1 *OCCCCCCCCCC^XCCCCCCCC/12C/3=O tuberculostearic acid (10-methyl-octadecanoic acid)
-> ?-10b1C19 12 11 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> R-10b1C19 1 1 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> S-10b1C19 1 1 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
11HOLau nsu lip 8 8 022222222213 1 *1OCCCCCCCCCCC^XC/5O*3/3=O 11-hydroxy-dodecanoic acid
-> ?-11HOLau 8 8 adddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
13HOBeh nsu lip 12 12 0222222222221222222223 1 *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O 13-hydroxy-docosanoic acid
-> ?-13HOBeh 8 8 adddddddddddoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> S-13HOBeh 4 4 adddddddddddoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
15,16HOPam nsu lip 19 19 0222222222222212 1 *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O 15,16-dihydroxy-hexadecanoic acid
-> ?-15,16HOPam 19 19 adddddddddddddoo 1 [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
15HOC16={?,?} nsu lip 1 1 0?????????????13 1 @C16{=,=} 15-hydroxy-hexadecadienoic acid
-> ?-15HOC16={?,?} 1 1 a?????????????od 1
15HOC16={?} nsu lip 1 1 0?????????????13 1 @C16{=} 15-hydroxy-hexadecenoic acid
-> ?-15HOC16={?} 1 1 a?????????????od 1
15HOPam nsu lip 13 13 0222222222222213 1 *1OCCCCCCCCCCCCCCCC/17O*15/3=O 15-hydroxy-hexadecanoic acid
-> ?-15HOPam 13 13 adddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
16HOPam nsu* lip 6 6 0222222222222222 1 *1OCCCCCCCCCCCCCCCCO*16/3=O 16-hydroxy-hexadecanoic acid
-> 16HOPam 6 6 addddddddddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
16HOPhyt nsu* alk 6 3 22122212221222123333 1 *1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*16 3,7,11,15-tetramethyl-hexadecan-1,16-diol
-> 16HOPhyt 6 3 oddddddddddddddodddd 1 [CH2](O)[CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O)
17HOBeh nsu lip 10 10 0222222222222222122223 1 *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O 17-hydroxy-docosanoic acid
-> ?-17HOBeh 10 10 adddddddddddddddoddddd 1 [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
17HOC18={?,?} nsu lip 4 4 0???????????????13 1 @C18{=,=} 17-hydroxy-octadecadienoic acid
-> ?-17HOC18={?,?} 4 4 a???????????????od 1
17HOC18={?} nsu lip 0 0 0???????????????13 1 @C18{=} 17-hydroxy-octadecenoic acid
17HOC18={c9,c12,c15} mva lip 3 3 022222221121121113 1 *OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O 17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
-> ?-17HOC18={c9,c12,c15} 3 3 adddddddDDdDDdDDod 1 [CH3][CH](O)[CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
17HOLin mva lip 14 14 022222221121122213 1 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/ 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid)
-> ?-17HOLin 12 12 adddddddDDdDDdddod 1 [CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> R-17HOLin 2 2 adddddddDDdDDdddod 1 [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
17HOOle nsu lip 125 125 022222221122222213 1 *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O 17-hydroxy-cis-9-octadecenoic acid
-> ?-17HOOle 95 95 adddddddDDddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> R-17HOOle 24 24 adddddddDDddddddod 1 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> S-17HOOle 6 6 adddddddDDddddddod 1 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
17HOSte nsu lip 28 26 022222222222222213 1 *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O 17-hydroxy-stearic acid
-> ?-17HOSte 21 20 adddddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> S-17HOSte 4 3 adddddddddddddddod 1 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
-> R-17HOSte 3 3 adddddddddddddddod 1 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
18HOOle nsu* lip 29 20 022222221122222222 1 *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O 18-hydroxy-cis-9-octadecenoic acid
-> 18HOOle 29 20 adddddddDDdddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
18HOSte nsu* lip 3 3 022222222222222222 1 *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O 18-hydroxy-stearic acid
-> 18HOSte 3 3 addddddddddddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
1dAll hex ald 24 24 211112 1 d2222h 1-deoxy-allose
-> b-D-1dAllp 24 24 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
1dAll5NA hex ald 2 2 211110 1 d2222A_5*N 5-amino-1,5-dideoxy-alluronic acid
-> b-D-1dAllf5NA 2 2 doodna 1 O[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O
1dAlt-ol hex ol 5 5 311112 m1222h 1-deoxyaltritol
-> L-1dAlt-ol 5 5 dooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH3]
1dAra pen ald 13 13 21112 1 d122h 1-deoxy-arabinose
-> a-L-1dArap 9 9 doood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> b-L-1dArap 4 4 doood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
1dEry-ol tet ol 25 25 3112 1 m22h 1-deoxyerythritol
-> ?-1dEry-ol 15 15 dooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH3] ; [CH2](O)[C@H](O)[C@H](O)[CH3]
-> L-1dEry-ol 5 5 dooo 1 [CH2](O)[C@H](O)[C@H](O)[CH3]
-> D-1dEry-ol 5 5 dooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH3]
1dEry3N-ol tet ol 1 1 3112 1 m22h_3*N 3-amino-1,3-dideoxyerythritol
-> D-1dEry3N-ol 1 1 dono 1 [CH2](O)[C@@H](N)[C@@H](O)[CH3]
1dGal hex ald 9 9 211112 1 d2112h 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle)
-> b-D-1dGalp 5 5 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-1dGalp 4 4 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
1dGlc hex ald 209 195 211112 1 d2122h 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle)
-> b-D-1dGlcp 198 184 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> b-D-1dGlc? 4 4 doo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-1dGlcp 3 3 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1
-> a-D-1dGlcp 2 2 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-1dGlc? 2 2 doo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1
1dOli hex ald 28 28 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
-> b-D-1dOlip 28 28 ddoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
1dRha hex ald 2 2 211113 1 d1122m 1,6-dideoxymannose (1-deoxyrhamnose)
-> a-L-1dRhap 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
1dRib pen ald 1 1 21112 1 d222h 1-deoxy-ribose
-> b-D-1dRibf 1 1 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
1dThre-ol tet ol 2 2 3112 1 m12h 1-deoxythreitol
-> ?-1dThre-ol 2 2 dooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH3] ; [CH2](O)[C@H](O)[C@@H](O)[CH3]
1dThre3N-ol tet ol 0 0 3112 1 m12h_3*N 3-amino-1,3-dideoxythreitol
1dXyl pen ald 6 6 21112 1 d212h 1-deoxy-xylose
-> b-D-1dXylp 6 6 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
2,15,16HOPam nsu lip 37 37 0122222222222212 1,2 *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O 2,15,16-trihydroxy-hexadecanoic acid
-> ?-2,15,16HOPam 37 37 aoddddddddddddoo 1 [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2,3HOBz nsu* 21 16 0001110 7 *7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O 2,3-dihydroxybenzoic acid
-> 2,3HOBz 21 16 DOODDDa 1 [CH]1=[CH][CH]=[C](O)[C](O)=[C]1[C](=O)O
2,3HOiMyr nsu lip 2 1 01122222222133 1 *1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O 2,3-dihydroxy-iso-tetradecanoic acid
-> ?-2,3HOiMyr 2 1 aooddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[C](=O)O
2,4HO3,3,4MePro-5-oxo nsu 4 4 00000333 1 AxCXA-2x_2-5*N*_3*C_3*C_4*C 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline
-> ?-2,4HO3,3,4MePro-5-oxo 4 4 aodoNddd 1 [C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O)
2,4HOBut nsu lip 179 78 0122 1,2 *1OCC^XCCO*4/4O*2/3=O 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid)
-> S-2,4HOBut 162 71 aodo 1 [CH2](O)[CH2][C@H](O)[C](=O)O
-> R-2,4HOBut 17 7 aodo 1 [CH2](O)[CH2][C@@H](O)[C](=O)O
2,5anhMan hex ald 33 33 111112 1 A1122h_2-5 2,5-anhydromannose
-> D-2,5anhMana 17 17 Axooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O
-> ?-D-2,5anhMan? 11 11 ?xo?xo 2 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O
-> ?-?-2,5anhMan? 4 4 ?xo?xo 4 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@H](O1)[C@H](O2)[C@@H](O)[C@@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O
-> ?-2,5anhMana 1 1 Axooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O
2,5anhMan-ol hex ol 28 28 211112 1 h1122h_2-5 2,5-anhydromannitol
-> D-2,5anhMan-ol 24 24 oxooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O)
-> ?-2,5anhMan-ol 3 3 oxooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O)
-> L-2,5anhMan-ol 1 1 oxooxo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O)
2,5anhTal hex ald 13 13 111112 1 A1112h_2-5 2,5-anhydrotalose
-> D-2,5anhTala 11 11 Axooxo 1 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O
-> ?-2,5anhTala 2 2 Axooxo 2 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O ; [CH2](O)[C@H](O2)[C@@H](O)[C@@H](O)[C@@H]2[CH]=O
2,5anhTal-ol hex ol 4 4 211112 1 h1112h_2-5 2,5-anhydrotalitol
-> D-2,5anhTal-ol 4 4 oxooxo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H]1[CH2](O)
2,6daraHex hex ald 0 0 121113 1 ?d122m 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
2,6daraHex3N hex ald 0 0 121113 1 ?12d2m_3*N 3-amino-2,3,6-trideoxy-arabino-hexose
2,6daraHex4N hex ald 0 0 121113 1 ?d122m_4*N 4-amino-2,4,6-trideoxy-arabino-hexose
2,6dlyxHex hex ald 51 46 121113 1 ?d112m 2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose
-> b-D-2,6dlyxHexp 29 29 odoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1
-> a-L-2,6dlyxHexp 22 17 odoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1
2,6dlyxHex3N hex ald 0 0 121113 1 ?11d2m_3*N 3-amino-2,3,6-trideoxy-lyxo-hexose
2,6dxylHex hex ald 0 0 121113 1 ?d212m 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido)
2,7anhKdo oct* ket 9 9 00211112 2 A?d1122h_2-7 2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
-> ?-2,7anhKdo? 5 5 axdo??xo 2 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C]21[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C]21[C](=O)(O)
-> a-2,7anhKdof 3 3 axdodoxo 1 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O)
-> a-2,7anhKdo? 1 1 axdo??xo 2 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@]21[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O)
2,7anhKdo-ol oct ol 0 0 01211112 2 Axd1122h_2-7 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid
2,7anhmanOct-onic oct opn 0 0 01111112 1 Axx1122h_2-7 2,7-anhydro-manno-octonic acid
2,7anhSed hep ket 0 0 2011112 2 h?1222h_2-7 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D)
27HOMon nsu lip 88 80 0222222222222222222222222213 1 *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O 27-hydroxy-octacosanoic acid
-> ?-27HOMon 88 80 adddddddddddddddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
27oxoMon nsu* lip 7 7 0222222222222222222222222203 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O 27-oxo-octacosanoic acid
-> 27oxoMon 7 7 adddddddddddddddddddddddddxd 1 [CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
2b14b1C22={2} mva lip 1 1 0011222222222222222333 1 *OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O 2,4-dimethyl-eicos-2-enoic acid
-> ?-2b14b1C22={2} 1 1 aDDddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O
2b14b1C22={t2} mva lip 1 1 0011222222222222222333 1 *OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O 2,4-dimethyl-eicos-2E-enoic acid
-> S-2b14b1C22={t2} 1 1 aDDddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])/[CH]=[C]([CH3])/[C](=O)O
2b14b1Pam mva* lip 12 5 0121222222222333 1 *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O 2,4-dimethyl-tetradecanoic acid
-> 2b14b1Pam 12 5 addddddddddddddd 1 [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O
2daraHex hex ald 4 4 121112 1 ?d122h 2-deoxy-arabino-hexose (2d-Glc, 2d-Man)
-> b-D-2daraHexp 2 2 odoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
-> a-D-2daraHexp 2 2 odoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1
2daraHexA hex ald 8 8 121110 1 ?d122A 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid)
-> b-D-2daraHexpA 7 7 odooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
-> ?-D-2daraHex?A 1 1 ?do??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O
2dmyoIno3N nsu ino 13 13 121111 1 1d1212_3*N 2,3-dideoxy-3-amino-myo-inositol
-> D-2dmyoIno3N 8 8 odnooo 1 [C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[CH2][C@@H](O)1
-> ?-2dmyoIno3N 5 5 odnooo 2 [C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[CH2][C@@H](O)1 ; [C@H](O)1[C@H](O)[C@@H](O)[C@H](N)[CH2][C@H](O)1
2dRib pen ald 2 2 12112 1 ?d22h 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara)
-> b-D-2dRibf 2 2 ododo 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1
2dthrPen4N pen ald 5 5 12112 1 ?d12h_4*N 4-amino-2,4-dideoxy-threo-pentose
-> a-L-2dthrPenp4N 5 5 odond 1 N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O
2HOAch nsu lip 8 8 01222222222222222223 1 *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-icosanoic acid
-> ?-2HOAch 8 8 aodddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOaiHxo nsu lip 3 3 011233 1 *1OCC^XC^XCC/5C/4O*2/3=O 2-hydroxy-3-methyl-pentanoic acid
-> ?-2HOaiHxo 3 3 adoddd 1 [CH3][CH2][CH]([CH3])[CH](O)[C](=O)O
2HOBeh nsu lip 33 33 0122222222222222222223 1,2 *1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-docosanoic acid
-> ?-2HOBeh 28 28 aodddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> R-2HOBeh 5 5 aodddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOBut nsu lip 4 4 0123 1,2 *1OCC^XCC/4O*2/3=O 2-hydroxybutanoic acid
-> S-2HOBut 4 4 aodd 1 [CH3][CH2][C@H](O)[C](=O)O
2HOC13 nsu lip 4 4 0122222222223 1 *1OCC^XCCCCCCCCCCC/4O*3/3=O 2-hydroxy-tridecanoic acid
-> R-2HOC13 4 4 aoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOC15 nsu lip 8 8 012222222222223 1 *1OCC^XCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-pentadecanoic acid
-> R-2HOC15 7 7 aoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> ?-2HOC15 1 1 aoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOC16={t3} nsu lip 21 21 0111222222222223 1,2 *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-trans-3-hexadecenoic acid
-> R-2HOC16={t3} 14 14 aoDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O
-> ?-2HOC16={t3} 7 7 aoDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O
2HOC18={t3} nsu lip 55 55 011122222222222223 1,2 *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-trans-3-octadecenoic acid
-> R-2HOC18={t3} 37 37 aoDDdddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O
-> ?-2HOC18={t3} 18 18 aoDDdddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O
2HOC25 nsu lip 4 4 0122222222222222222222223 1 *1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-pentacosanoic acid
-> ?-2HOC25 4 4 aoddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOCrt nsu lip 20 19 01222222222222222222222223 1 *1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-hexacosanoic acid
-> ?-2HOCrt 20 19 aodddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOGlt nsu 5 5 01220 1,2,5 *1OCC^XCCCO*5/7=O/4O*2/3=O 2-hydroxyglutaric acid
-> S-2HOGlt 4 4 aodda 1 [C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O)
-> R-2HOGlt 1 1 aodda 1 [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O)
2HOLau nsu lip 87 73 012222222223 1,2 *1OCC^XCCCCCCCCCC/4O*2/3=O 2-hydroxy-dodecanoic acid
-> ?-2HOLau 68 61 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> S-2HOLau 17 11 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
-> R-2HOLau 2 1 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOLig nsu lip 123 123 012222222222222222222223 1,2 *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-tetracosanoic acid
-> ?-2HOLig 117 117 aodddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> R-2HOLig 6 6 aodddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOMar nsu lip 7 7 01222222222222223 1 *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-margaric acid
-> R-2HOMar 6 6 aoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> ?-2HOMar 1 1 aoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOMyr nsu lip 62 62 01222222222223 1,2 *1OCC^XCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-tetradecanoic acid
-> ?-2HOMyr 45 45 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> S-2HOMyr 13 13 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
-> R-2HOMyr 4 4 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOPam nsu lip 96 96 0122222222222223 1,2 *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-hexadecanoic acid
-> ?-2HOPam 51 51 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> R-2HOPam 43 43 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> S-2HOPam 2 2 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
2HOSte nsu lip 97 97 012222222222222223 1,2 *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-stearic acid
-> ?-2HOSte 49 49 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> R-2HOSte 47 47 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> S-2HOSte 1 1 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
2HOSuc nsu 26 25 0120 1,2,4 *1OCC^XCCO*4/6=O/4O*2/3=O malic acid (2-hydroxysuccinic acid)
-> ?-2HOSuc 14 14 aoda 1 [C](=O)(O)[CH2][CH](O)[C](=O)(O)
-> S-2HOSuc 6 6 aoda 1 [C](=O)(O)[CH2][C@H](O)[C](=O)(O)
-> R-2HOSuc 6 5 aoda 1 [C](=O)(O)[CH2][C@@H](O)[C](=O)(O)
2NBz nsu* 8 8 0011110 7 *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O 2-aminobenzoic acid (anthranilic acid)
-> 2NBz 8 8 DNDDDDa 1 [CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O
3,4,8HOPhet nsu* 199 199 01001122 8 *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*3 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol)
-> 3,4,8HOPhet 199 199 DDOODDdo 1 [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O
3,4HO1,3MePro-5-oxo nsu 3 3 0101033 1 AxXxA_2-5*N*/2C_3*C 3,4-dihydroxy-N,3-dimethyl-5-oxoproline
-> D-3,4HO1,3MePro-5-oxo 3 3 anooNdd 1 [C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O)
3,4HOBut nsu lip 12 12 0212 1 *1OCCC^XCO*4/5O*3/3=O 3,4-dihydroxybutanoic acid
-> ?-3,4HOBut 10 10 adoo 1 [CH2](O)[CH](O)[CH2][C](=O)O
-> S-3,4HOBut 1 1 adoo 1 [CH2](O)[C@H](O)[CH2][C](=O)O
-> R-3,4HOBut 1 1 adoo 1 [CH2](O)[C@@H](O)[CH2][C](=O)O
3,4HOiC15 nsu lip 2 2 021122222222133 1 *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O 3,4-dihydroxy-iso-pentadecanoic acid
-> ?-3,4HOiC15 2 2 adooddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O
3,5HOHex nsu* lip 9 9 021213 1 *1OCCC^XCC^XC/7O*5/5O*3/3=O 3,5-dihydroxyhexanoic acid
-> 3,5HOHex 9 9 adodod 1 [CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O
3,6anhGal hex ald 23 13 111112 1 ?2112h_3-6 3,6-anhydro-galactose
-> a-L-3,6anhGalp 20 10 ooxodx 1 O[C@H]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O
-> b-D-3,6anhGalp 2 2 ooxodx 1 O[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O
-> ?-L-3,6anhGalp 1 1 ooxodx 1 O[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O
3,6dthrHex-4-ulo hex ald 2 2 112013 1 ?1dU2m 3,6-dideoxy-threo-hexos-4-ulose
-> a-D-3,6dthrHexp-4-ulo 2 2 oodxdd 1 [CH3][C@@H](O1)[C](=O)[CH2][C@H](O)[C@@H](O)1
3,7dlyxOct-ulosonic oct ket 1 1 00211122 2 A?d112dh 3,7-dideoxy-lyxo-oct-2-ulosonic acid
-> a-D-3,7dlyxOct?-ulosonic 1 1 a?do??do 2 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [CH2](O)[CH2][C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
3daraHep-ulosonic hep ket 1 1 0021112 2 A?d122h 3-deoxy-arabino-hept-2-ulosonic acid
-> a-D-3daraHepp-ulosonic 1 1 aodoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
3deryPen pen ald 9 9 11212 1 ?2d2h 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl)
-> b-D-3deryPenf 9 9 ooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1
3dgroPen-ulosonic pen ket 1 1 00212 2 A?d2h 3-deoxy-glycero-pent-2-ulosonic acid
-> ?-L-3dgroPen?-ulosonic 1 1 a?do? 1 [CH2](O1)[C@H](O)[CH2][C](O)1[C](=O)O
3dgroTet tet ald 0 0 1122 1 o2dh 3-deoxy-glycero-tetrose
3dgroTet-ol tet ol 0 0 2122 1 h2dh 3-deoxy-glycero-tetritol
3dlyxHep-ulosaric hep ket 40 32 0021110 2 A?d112A 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D)
-> a-D-3dlyxHepp-ulosaric 15 9 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-?-3dlyxHepp-ulosaric 8 6 aodooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> a-?-3dlyxHepp-ulosaric 7 7 aodooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-D-3dlyxHepp-ulosaric 6 6 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> b-D-3dlyxHepp-ulosaric 3 3 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-?-3dlyxHep?-ulosaric 1 1 a?do??a 6 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[CH2][C](=O)[C](=O)(O) ; [C](=O)(O)[C@H](O)[C@@H](O)[C@@H](O)[CH2][C](=O)[C](=O)(O)
3dlyxHex hex ald 1 1 112112 1 ?1d12h 3-deoxy-lyxo-hexose
-> a-D-3dlyxHexp 1 1 oododo 1 [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@H](O)[C@@H](O)1
3dthrHex-ulosonic hex ket 1 1 002112 2 A?d12h 3-deoxy-threo-hex-2-ulosonic acid
-> b-D-3dthrHex?-ulosonic 1 1 a?do?? 2 [CH2](O1)[C@@H](O)[C@H](O)[CH2][C@](O)1[C](=O)O ; [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)O
3dthrPen pen ald 7 7 11212 1 ?1d2h 3-deoxy-threo-pentose
-> b-D-3dthrPenp 7 7 oodod 1 [CH2](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1
3dxylHex hex ald 4 4 112112 1 ?2d12h 3-deoxy-xylo-hexose
-> a-D-3dxylHexp 4 4 oododo 1 [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1
3HO2,3MePro-5-oxo nsu 16 16 0002033 1 AaXdA-2x_2-5*N*_2*C_3*C 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown)
-> ?-3HO2,3MePro-5-oxo 16 16 anodNdd 1 [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O)
3HO3MeGlt nsu 46 46 020203 1,5 *1OCCC^XCCO*5/7=O/5C/5O*3/3=O 3-hydroxy-3-methylglutaric acid
-> ?-3HO3MeGlt 39 39 adodad 1 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)
-> R-3HO3MeGlt 6 6 adodad 1 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)
-> S-3HO3MeGlt 1 1 adodad 1 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)
3HOAch nsu lip 49 26 02122222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-icosanoic acid
-> ?-3HOAch 43 23 adoddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOAch 6 3 adoddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOaiVl nsu lip 1 1 01133 1 *OCC^XCC/3=O/4C/5O*3 3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid)
-> R-3HOaiVl 1 1 adodd 1 [CH3][C@H](O)[C@@H]([CH3])[C](=O)O
3HOBeh nsu lip 6 3 0212222222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-docosanoic acid
-> ?-3HOBeh 6 3 adoddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOBut nsu lip 514 451 0213 1 *1OCCC^XC/5O*3/3=O 3-hydroxybutanoic acid
-> ?-3HOBut 203 154 adod 1 [CH3][CH](O)[CH2][C](=O)O
-> R-3HOBut 172 168 adod 1 [CH3][C@@H](O)[CH2][C](=O)O
-> S-3HOBut 139 129 adod 1 [CH3][C@H](O)[CH2][C](=O)O
3HOBz nsu* 4 4 0101110 7 *7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O 3-hydroxybenzoic acid (m-hydroxybenzoic acid)
-> 3HOBz 4 4 DDODDDa 1 [CH]1=[CH][CH]=[C](O)[CH]=[C]1[C](=O)O
3HOC13 nsu lip 30 10 0212222222223 1 *1OCCC^XCCCCCCCCCC/5O*3/3=O 3-hydroxy-tridecanoic acid
-> R-3HOC13 22 6 adodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOC13 8 4 adodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOC14={c4} nsu lip 10 10 02122222222223 1 *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O 3-hydroxy-tetradec-4Z-enoic acid
-> R-3HOC14={c4} 9 9 adoDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[CH2][C](=O)O
-> ?-3HOC14={c4} 1 1 adoDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O
3HOC15 nsu lip 11 11 021222222222223 1 *1OCCC^XCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-pentadecanoic acid
-> R-3HOC15 8 8 adodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOC15 3 3 adodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOC32={19} nsu lip 1 1 02122222222222222211222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-dotriacont-19-enoic acid
-> ?-3HOC32={19} 1 1 adodddddddddddddddDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOCrt nsu lip 9 9 02122222222222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-hexacosanoic acid
-> ?-3HOCrt 9 9 adoddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HODco nsu lip 347 186 0212222223 1 *1OCCC^XCCCCCCC/5O*3/3=O 3-hydroxy-decanoic acid
-> ?-3HODco 234 135 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HODco 113 51 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOHxo nsu lip 24 24 021223 1 *1OCCC^XCCC/5O*3/3=O 3-hydroxy-hexanoic acid
-> ?-3HOHxo 24 24 adoddd 1 [CH3][CH2][CH2][CH](O)[CH2][C](=O)O
3HOiC13 nsu lip 26 14 0212222222133 1 *1OCCC^XCCCCCCCCC/13C/5O*3/3=O 3-hydroxy-iso-tridecanoic acid
-> ?-3HOiC13 26 14 adodddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOiC15 nsu lip 27 24 021222222222133 1 *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O 3-hydroxy-iso-pentadecanoic acid
-> R-3HOiC15 15 13 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOiC15 12 11 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOiMar nsu lip 81 45 02122222222222133 1 *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O 3-hydroxy-iso-heptadecanoic acid
-> ?-3HOiMar 42 23 adodddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOiMar 39 22 adodddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOiMyr nsu lip 12 6 02122222222133 1 *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O 3-hydroxy-iso-tetradecanoic acid
-> ?-3HOiMyr 10 5 adoddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOiMyr 2 1 adoddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOiVl nsu* lip 23 23 02033 1 *1OCCCC/5C/5O*3/3=O 3-hydroxy-isovaleric acid
-> 3HOiVl 23 23 adodd 1 [CH3][C]([CH3])(O)[CH2][C](=O)O
3HOLau nsu lip 601 265 021222222223 1 *1OCCC^XCCCCCCCCC/5O*3/3=O 3-hydroxy-dodecanoic acid
-> ?-3HOLau 360 165 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOLau 241 100 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOMar nsu lip 12 10 02122222222222223 1 *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-heptadecanoic acid
-> ?-3HOMar 11 9 adodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOMar 1 1 adodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOMon nsu lip 10 10 0212222222222222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-octacosanoic acid
-> ?-3HOMon 10 10 adoddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOMyr nsu lip 2447 834 02122222222223 1 *1OCCC^XCCCCCCCCCCC/5O*3/3=O 3-hydroxy-tetradecanoic acid
-> ?-3HOMyr 1613 547 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOMyr 834 287 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOOco nsu lip 23 23 02122223 1 *1OCCC^XCCCCC/5O*3/3=O 3-hydroxy-octanoic acid
-> ?-3HOOco 23 23 adoddddd 1 [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOPam nsu lip 326 203 0212222222222223 1 *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-hexadecanoic acid
-> ?-3HOPam 210 131 adoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOPam 116 72 adoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOPro nsu* lip 12 10 022 1 *1OCCCO*3/3=O beta-lactic acid (3-hydroxypropanoic acid)
-> 3HOPro 12 10 ado 1 [CH2](O)[CH2][C](=O)O
3HOSte nsu lip 249 124 021222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-stearic acid
-> ?-3HOSte 189 97 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOSte 60 27 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3oxoMyr mva* lip 30 23 02022222222223 1 *OCCCCCCCCCCCCCC/5=O/3=O 3-oxo-tetradecanoic acid
-> 3oxoMyr 30 23 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O
4,6daraHexN hex ald 0 0 111213 1 ?12d2m_2*N 2-amino-2,4,6-trideoxy-arabino-hexose
4,6dlyxHex hex ald 1 1 111213 1 ?11d2m 4,6-dideoxy-lyxo-hexose
-> a-L-4,6dlyxHexp 1 1 oooddd 1 [CH3][C@H](O1)[CH2][C@@H](O)[C@@H](O)[C@H](O)1
4,6dxylHex hex ald 4 4 111213 1 ?21d2m 4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose)
-> b-D-4,6dxylHexp 3 3 oooddd 1 [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1
-> a-D-4,6dxylHexp 1 1 oooddd 1 [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1
4,6dxylHex3N hex ald 5 5 111213 1 ?21d2m_3*N 3-amino-3,4,6-trideoxy-xylo-hexose
-> b-D-4,6dxylHexp3N 4 4 oonddd 1 [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[C@H](O)1
-> ?-D-4,6dxylHex?3N 1 1 ?ond?d 1 [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1
4,7anhKdo oct* ket 11 11 00211112 2 A?d1122h_4-7 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
-> ?-4,7anhKdo? 6 6 a?dx??xo 3 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
-> 4,7anhKdoa 4 4 axdxooxo 1 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
-> a-4,7anhKdo? 1 1 a?dx??xo 2 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H]2[CH2][C@@](O)1[C](=O)(O)
4,8anhKdo oct* ket 6 6 00211112 2 A?d1122h_4-8 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
-> 4,8anhKdoa 4 4 axdxooox 1 [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
-> ?-4,8anhKdo? 1 1 a?dx??ox 3 [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O1)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
-> a-4,8anhKdop 1 1 aodxodox 1 [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O)
4daraHex hex ald 16 11 111212 1 ?12d2h 4-deoxy-arabino-hexose
-> b-D-4daraHexp 14 9 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1
-> a-D-4daraHexp 2 2 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1
4dEry-ol tet ol 6 6 2113 1 h22m 4-deoxyerythritol (alias for 1-deoxyerythritol ?)
-> L-4dEry-ol 5 5 dooo 1 [CH3][C@H](O)[C@H](O)[CH2](O)
-> D-4dEry-ol 1 1 dooo 1 [CH3][C@@H](O)[C@@H](O)[CH2](O)
4deryHex4en hex ald 1 1 111102 1 ?22eEh 4-deoxy-erythro-hex-4-enose
-> a-L-4deryHexp4en 1 1 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1
4deryHex4enA hex ald 12 12 111100 1 ?22eEA 4-deoxy-erythro-hex-4-enuronic acid
-> a-L-4deryHexp4enA 7 7 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1
-> a-?-4deryHexp4enA 5 5 oooDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1
4deryHex4enNA hex ald 5 5 111100 1 ?22eEA_2*N 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid
-> a-L-4deryHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1
-> a-L-4deryHex?4enNA 2 2 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1
4dlyxHex hex ald 4 4 111212 1 ?11d2h 4-deoxy-lyxo-hexose
-> b-D-4dlyxHexp 4 4 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)[C@H](O)1
4dThre-ol tet ol 5 5 2113 1 h12m 4-deoxythreitol (alias for 1-deoxytreitol ?)
-> L-4dThre-ol 5 5 dooo 1 [CH3][C@H](O)[C@@H](O)[CH2](O)
4dthrHex4en hex ald 4 4 111102 1 ?12eEh 4-deoxy-threo-hex-4-enose
-> a-L-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1
-> b-D-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1
4dthrHex4enA hex ald 91 89 111100 1 ?12eEA 4-deoxy-threo-hex-4-enuronic acid
-> b-L-4dthrHexp4enA 44 44 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1
-> a-D-4dthrHexp4enA 18 17 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-4dthrHexp4enA 14 13 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1
-> b-L-4dthrHex?4enA 11 11 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-4dthrHex?4enA 1 1 ?ooD?a 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[CH](O)1
-> b-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1
-> b-D-4dthrHexp4enA 1 1 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1
-> a-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1
4dthrHex4enNA hex ald 18 18 111100 1 ?12eEA_2*N 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid
-> b-L-4dthrHexp4enNA 11 11 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1
-> a-D-4dthrHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1
-> b-D-4dthrHexp4enNA 2 2 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1
-> b-D-4dthrHex?4enNA 1 1 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1
-> ?-?-4dthrHexp4enNA 1 1 onoDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[CH](O)1
4dxylHex hex ald 8 8 111212 1 ?21d2h 4-deoxy-xylo-hexose
-> a-D-4dxylHexp 7 7 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-4dxylHexp 1 1 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1
4eLeg non* ket 15 15 002111113 2 A?d11122m_5*N_7*N 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic)
-> a-4eLegp 8 8 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> a-4eLeg? 2 2 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-4eLegp 2 2 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> b-4eLeg? 1 1 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-4eLeg? 1 1 a?don?nod 2 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)[CH2][C](=O)[C](=O)(O)
-> b-4eLegp 1 1 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)
4HOaiHxo nsu lip 0 0 021133 1 *1OCCC^XC^XC/6O*4/5C/3=O 4-hydroxy-3-methyl-pentanoic acid
4HOBut nsu* lip 37 37 0222 1 *1OCCCCO*4/3=O 4-hydroxybutanoic acid
-> 4HOBut 37 37 addo 1 [CH2](O)[CH2][CH2][C](=O)O
4HOBz nsu* 46 40 0110110 7 *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O 4-hydroxybenzoic acid (p-hydroxybenzoic)
-> 4HOBz 46 40 DDDODDa 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O
4NBz nsu* 10 10 0110110 7 *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O 4-aminobenzoic acid
-> 4NBz 10 10 DDDNDDa 1 [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O
5HOiHxo nsu lip 3 3 022123 1 *1OCC^XCCC/7O*5/5C/3=O 5-hydroxy-isohexanoic acid
-> ?-5HOiHxo 3 3 adddod 1 [CH2](O)[CH]([CH3])[CH2][CH2][C](=O)O
6dAll hex ald 40 40 111113 1 ?2222m 6-deoxyallose
-> b-D-6dAllp 33 33 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-6dAllp 5 5 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-6dAllp 2 2 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1
6dAll1N hex ald 1 1 111113 1 ?2222m_1*N 1-amino-6-deoxyallose
-> b-L-6dAllp1N 1 1 nooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)1
6dallHep hep ald 0 0 1111122 1 ?2222dh 6-deoxy-allo-heptose
6dAlt hex ald 79 59 111113 1 ?1222m 6-deoxyaltrose
-> b-D-6dAltp 32 32 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-L-6dAltf 17 8 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-6dAltp 16 6 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-L-6dAltf 7 6 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-L-6dAltf 2 2 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-6dAltp 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-L-6dAlt? 1 1 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> ?-L-6dAltp 1 1 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-L-6dAlt? 1 1 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
6dAltN hex ald 4 4 111113 1 ?1222m_2*N 2-amino-2,6-dideoxyaltrose
-> a-L-6dAltpN 3 3 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> b-L-6dAltpN 1 1 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
6dAltN4N hex ald 12 12 111113 1 ?1222m_2*N_4*N 2,4-diamino-2,4,6-trideoxyaltrose
-> b-L-6dAltpN4N 6 6 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> a-D-6dAltpN4N 4 4 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1
-> b-L-6dAlt?N4N 1 1 ?non?d 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-L-6dAltpN4N 1 1 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1
6daltHep hep ald 16 15 1111122 1 ?1222dh 6-deoxy-altro-heptose
-> a-D-6daltHepp 13 12 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> b-D-6daltHepf 3 3 ooododo 1 [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
6daraHex-4-ulo hex ald 2 2 111013 1 ?12U2m 6-deoxy-arabino-hexos-4-ulose
-> ?-L-6daraHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1
-> b-L-6daraHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1
6daraHexN-4-ulo hex ald 2 2 111013 1 ?12U2m_2*N 2-amino-2,6-dideoxy-arabino-hexos-4-ulose
-> b-L-6daraHexpN-4-ulo 2 2 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1
6dFru hex ket 3 3 201113 2 h?122m 6-deoxy-fructose (6-deoxy-arabino-hex-2-ulose)
-> b-D-6dFruf 3 3 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)
6dgalHep hep ald 5 4 1111122 1 ?2112dh 6-deoxy-galacto-heptose
-> a-L-6dgalHepf 3 3 ooododo 1 [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> a-L-6dgalHepp 2 1 ooooddo 1 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
6dglcHep hep ald 0 0 1111122 1 ?2122dh 6-deoxy-gluco-heptose
6dGul hex ald 18 16 111113 1 ?2212m 6-deoxygulose
-> b-D-6dGulp 9 8 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-?-6dGulp 3 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> b-D-6dGul? 3 3 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-6dGulp 2 2 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> a-D-6dGulp 1 1 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
6dGul3CMe hep ald 1 1 1101133 1 ?2612m_3*C 6-deoxy-3-C-methylgulose (virenose)
-> ?-D-6dGul?3CMe 1 1 ?oo??dd 3 [CH3][C@@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@@]([CH3])(O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[CH]=O
6dgulHep hep ald 14 11 1111122 1 ?2212dh 6-deoxy-gulo-heptose
-> a-L-6dgulHepp 12 9 ooooddo 1 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-L-6dgulHep? 1 1 ?oo??do 3 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> a-L-6dgulHepf 1 1 ooododo 1 [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
6dIdo hex ald 0 0 111113 1 ?1212m 6-deoxyidose
6didoHep hep ald 8 7 1111122 1 ?1212dh 6-deoxy-ido-heptose
-> b-D-6didoHepp 7 6 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-D-6didoHepp 1 1 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
6dlyxHep-4-ulo hep ald 1 1 1110122 1 ?11U2dh 6-deoxy-lyxo-heptos-4-ulose
-> a-D-6dlyxHepp-4-ulo 1 1 oooxddo 1 [CH2](O)[CH2][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1
6dlyxHex-4-ulo hex ald 5 5 111013 1 ?11U2m 6-deoxy-lyxo-hexos-4-ulose
-> a-D-6dlyxHexp-4-ulo 3 3 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-L-6dlyxHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> a-L-6dlyxHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1
6dlyxHexN-4-ulo hex ald 1 1 111013 1 ?11U2m_2*N 2-amino-2,6-dideoxy-lyxo-hexos-4-ulose
-> b-L-6dlyxHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](N)[C@@H](O)1
6dmanHep hep ald 69 60 1111122 1 ?1122dh 6-deoxy-manno-heptose
-> b-D-6dmanHepp 41 39 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-D-6dmanHepp 17 10 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-?-6dmanHepp 3 3 ooooddo 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-6dmanHep? 3 3 ?oo??do 4 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1
-> ?-?-6dmanHepp 2 2 ooooddo 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> a-D-6dmanHep? 1 1 ?oo??do 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-6dmanHep? 1 1 ?oo??do 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> ?-D-6dmanHep? 1 1 ?oo??do 3 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
6dribHex-3-ulo hex ald 11 11 110113 1 ?2U22m 6-deoxy-ribo-hexos-3-ulose
-> a-D-6dribHexp-3-ulo 6 6 ooxodd 1 [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1
-> b-L-6dribHexp-3-ulo 5 5 ooxodd 1 [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1
6dTal hex ald 473 376 111113 1 ?1112m 6-deoxytalose
-> a-L-6dTalp 362 286 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-6dTalp 50 37 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-L-6dTalp 14 12 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-6dTal? 13 13 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-?-6dTalp 10 7 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-L-6dTal? 7 7 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-D-6dTalp 6 5 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-L-6dTalp 5 5 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> b-?-6dTalp 3 1 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-6dTalp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> a-?-6dTal? 1 1 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
6dTal-ol hex ol 4 4 211113 1 h1112m 6-deoxytalitol
-> ?-6dTal-ol 4 4 oooood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)
6dTal3N hex ald 0 0 111113 1 ?1112m_3*N 3-amino-3,6-dideoxytalose
6dTalN hex ald 18 18 111113 1 ?1112m_2*N 2-amino-2,6-dideoxytalose (pneumosamine if D)
-> a-L-6dTalpN 14 14 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1
-> a-L-6dTal?N 2 2 ?no??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](N)[C@H](O)1
-> b-L-6dTalpN 2 2 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
6dtalHep hep ald 2 2 1111122 1 ?1112dh 6-deoxy-talo-heptose
-> b-D-6dtalHepp 2 2 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1
6dxylHex-3-ulo hex ald 2 2 110113 1 ?2U12m 6-deoxy-xylo-hexos-3-ulose
-> a-D-6dxylHexp-3-ulo 2 2 ooxodd 1 [CH3][C@@H](O1)[C@H](O)[C](=O)[C@@H](O)[C@@H](O)1
6dxylHex-4-ulo hex ald 4 4 111013 1 ?21U2m 6-deoxy-xylo-hexos-4-ulose
-> a-D-6dxylHexp-4-ulo 2 2 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1
6dxylHexN-4-ulo hex ald 32 32 111013 1 ?21U2m_2*N 2-amino-2,6-dideoxy-xylo-hexos-4-ulose
-> a-D-6dxylHexpN-4-ulo 16 16 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-6dxylHexpN-4-ulo 14 14 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-6dxylHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1
-> a-L-6dxylHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1
8eAci non* ket 8 8 002111113 2 A?d21112m_5*N_7*N 8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic)
-> ?-8eAcip 5 5 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> a-8eAcip 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-8eAcip 1 1 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
8eLeg non* ket 68 67 002111113 2 A?d21121m_5*N_7*N 8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic)
-> a-8eLegp 52 51 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> b-8eLegp 6 6 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-8eLegp 5 5 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> ?-8eLeg? 4 4 a?don?nod 2 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@H](O)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O)
-> b-8eLeg? 1 1 a?don?nod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
8ePse non* ket 4 4 002111113 2 A?d22112m_5*N_7*N 8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic)
-> ?-8ePsep 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> b-8ePsep 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
8HONno nsu lip 1 1 022222213 1 *1OCCCCCCCCC/10O*8/3=O 8-hydroxy-nonanoic acid
-> ?-8HONno 1 1 addddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
9,10,17HOSte nsu lip 1 1 022222221122222213 1 *1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O 9,10,17-trihydroxy-stearic acid
-> ?-9,10,17HOSte 1 1 adddddddooddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
9b1Ach mva lip 2 2 02222222122222222233 1 *OCCCCCCCCC^XCCCCCCCCCC/11C/3=O 9-methyl-nonadecanoic acid
-> ?-9b1Ach 2 2 addddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
9b1SphdC19 nsu* sph 32 31 2111122102222222233 1 *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 (4E,8E)-9-methyl-4,8-sphingadienine-C18
-> 9b1SphdC19 32 31 onoDDddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O
9HObDco nsu lip 11 11 0????????2 1 *1OCCCCCCCC^XC/11O*9/?C branched 9-hydroxy-decanoic acid
-> ?-9HObDco 11 11 adddddddod 1
9HONno nsu* lip 3 3 022222222 1 *1OCCCCCCCCC/11O*9/3=O 9-hydroxy-nonanoic acid
-> 9HONno 3 3 adddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Abe hex* ald 180 159 112113 1 ?2d12m 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul
-> a-Abep 173 152 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1
-> a-Abe? 3 3 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[C@@H](O)1
-> ?-Abep 3 3 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1
-> ?-Abe? 1 1 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1
Abu nsu pep 1 1 0123 1,2 A2dm_2*N aminobutyric acid
-> L-Abu 1 1 andd 1 [CH3][CH2][C@H](N)[C](=O)O
Ac mva* 29069 13783 03 1 *OCC/3=O acetic acid
-> Ac 29069 13783 ad 1 [CH3][C](=O)O
AceA hex* ald 9 9 110130 1 ?161m_3*CO/2=O 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid)
-> b-AcefA 6 6 ooodda 1 [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[C@@H](O)1
-> ?-AcefA 3 3 ooodda 1 [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1
Ach mva* lip 17 16 02222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCC/3=O arachidic acid (icosanoic acid)
-> Ach 17 16 addddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Aci non* ket 10 10 002111113 2 A?d21111m_5*N_7*N acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic)
-> a-Acip 6 6 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Acip 4 4 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
Aco3N hex* ald 0 0 121113 1 ?d121m_3*N 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine)
Aep nsu* 38 32 022 1 *1OPCCN*3/3O/3=O 2-amino-ethylphosphonic acid
-> Aep 38 32 adn 1 [CH2](N)[CH2][1P](=O)(O)O
Aib nsu* pep 5 2 0033 1,2 Admm_2*N aminoisobutyric acid
-> Aib 5 2 andd 1 [CH3][C]([CH3])(N)[C](=O)O
aiC15 mva lip 15 10 022222222221233 1 *OCCCCCCCCCCCC^XCC/14C/3=O anteiso-pentadecanoic acid
-> ?-aiC15 15 10 adddddddddddddd 1 [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
aiMar mva lip 13 7 02222222222221233 1 *OCCCCCCCCCCCCCCC^XCC/16C/3=O anteiso-heptadecanoic acid
-> ?-aiMar 13 7 adddddddddddddddd 1 [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
aiPam mva lip 1 1 0222222222221233 1 *OCCCCCCCCCCCCC^XCC/15C/3=O anteisopalmitic acid
-> ?-aiPam 1 1 addddddddddddddd 1 [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
aiVl mva lip 78 68 01233 1 *OCC^XCC/3=O/4C anteisovaleric acid (2-methyl-butyric acid)
-> S-aiVl 48 38 adddd 1 [CH3][CH2][C@H]([CH3])[C](=O)O
-> ?-aiVl 30 30 adddd 1 [CH3][CH2][CH]([CH3])[C](=O)O
Ala nsu pep 1123 798 013 1,2 A2m_2*N alanine
-> D-Ala 460 270 and 1 [CH3][C@@H](N)[C](=O)O
-> L-Ala 439 391 and 1 [CH3][C@H](N)[C](=O)O
-> ?-Ala 224 137 and 1 [CH3][CH](N)[C](=O)O
ALK mva* alk 86 78 1 @ALKYL superclass: alcohol residue (alkyl)
-> ALK 86 78 <ANY> 1
All hex ald 17 16 111112 1 ?2222h allose
-> b-D-Allp 12 12 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-L-Allp 2 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-D-Allp 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> b-?-Allp 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1
All-ol hex ol 0 0 211112 1 h2222h allitol
All1N5NA hex ald 36 36 111110 1 ?2222A_1*N_5*N 1,5-diamino-1,5-deoxy-alluronic acid
-> b-D-Allf1N5NA 36 36 noodna 1 N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O
All5NA hex ald 0 0 111110 1 ?2222A_5*N 5-amino-5-deoxy-alluronic acid
AllN hex ald 9 7 111112 1 ?2222h_2*N 2-amino-2-deoxyallose
-> a-D-AllpN 5 5 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
-> b-D-AllpN 4 2 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1
AllN3N hex ald 0 0 111112 1 ?2222h_2*N_3*N 2,3-diamino-2,3-dideoxyallose
alloIno nsu* ino 0 0 111111 1 112222 allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol)
Allyl mva* 88 88 212 1 *OCC=C allyl alcohol
-> Allyl 88 88 oDD 1 [CH2]=[CH][CH2]O
aLnn mva* lip 20 13 022222221121121123 1 *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/ (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid)
-> aLnn 20 13 adddddddDDdDDdDDdd 1 [CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Alt hex ald 45 45 111112 1 ?1222h altrose
-> b-D-Altp 38 38 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-L-Altp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-L-Altf 2 2 ooodoo 1 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-D-Altf 1 1 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> a-L-Altp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Altp 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
Alt-ol hex ol 0 0 211112 1 h1222h altritol
AltA hex ald 26 26 111110 1 ?1222A altruronic acid
-> b-D-AltpA 20 20 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-L-AltpA 6 6 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
AltN hex ald 0 0 111112 1 ?1222h_2*N 2-amino-2-deoxyaltrose
AltN3N hex ald 0 0 111112 1 ?1222h_2*N_3*N 2,3-diamino-2,3-dideoxyaltrose
AltNA hex ald 26 19 111110 1 ?1222A_2*N 2-amino-2-deoxyaltruronic acid
-> a-L-AltpNA 24 17 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> b-L-AltpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-L-AltpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1
Am mva* 233 217 13 1 *OCC/3=N acetimidic acid (HO-C(=NH)-CH3)
-> Am 233 217 ad 1 [CH3][C](=N)O
Ami hex ald 6 6 122113 1 ?dd22m 2,3,6-trideoxy-erythro-hexose (amicetose, default: D)
-> b-D-Amip 3 3 oddodd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1
-> a-L-Amip 3 3 oddodd 1 [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1
Ang mva* lip 48 45 00133 1 *OCC=^ZCC/4C/3=O angelic acid ((Z)-2-methylbut-2-enoic acid)
-> Ang 48 45 aDDdd 1 [CH3]/[CH]=[C]([CH3])[C](=O)O
ANY * 201 112 1 superclass: any residue
-> ANY 201 112 <ANY> 1
Api pen ald 295 282 11022 1 ?26h_3*CO apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose)
-> b-D-Apif 268 258 ooodo 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1
-> ?-?-Apif 13 10 ooodo 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[CH](O)1
-> a-L-Apif 6 6 ooodo 1 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1
-> ?-?-Api? 2 2 ?oo?o 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[CH](O)1
-> a-D-Apif 2 2 ooodo 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1
-> a-L-Api? 2 2 ?oo?o 1 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1
-> b-?-Apif 1 1 ooodo 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@@H](O)1
-> b-D-Api? 1 1 ?oo?o 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1
Api-ol pen ol 1 1 21022 1 h26h_3*CO apiol (3-C-(hydroxymethyl)-erythro-tetrol)
-> ?-Api-ol 1 1 ooooo 2 [CH2](O)[C@@]([CH2]O)(O)[C@@H](O)[CH2](O) ; [CH2](O)[C@]([CH2]O)(O)[C@H](O)[CH2](O)
Apigenin nsu* 130 130 0010010100011011 5,7,54 @apigenin~ 5,7,4'-trihydroxyflavone (atom 1 is O)
-> Apigenin 130 130 .DDxODODDDDDDODD 1 O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3
Ara pen ald 3832 2344 11112 1 ?122h arabinose
-> a-L-Arap 1169 1079 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Araf 896 172 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-Araf 763 485 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-D-Araf 251 108 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-D-Araf 114 63 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> ?-L-Araf 106 56 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> b-L-Araf 101 81 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Araf 68 33 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> b-L-Arap 45 41 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Arap 44 19 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-Arap 43 37 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-?-Ara? 41 25 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-Ara? 37 24 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> a-?-Araf 29 14 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-L-Arap 28 18 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> a-D-Arap 26 21 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Ara? 24 23 ?oo?? 3 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> a-?-Arap 17 17 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Arap 11 11 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-Araf 5 4 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Ara? 4 4 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O
-> ?-D-Arap 4 4 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> b-L-Ara? 2 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-D-Ara? 2 2 ?oo?? 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
Ara-ol pen ol 105 101 21112 1 h122h arabinitol
-> D-Ara-ol 78 74 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)
-> ?-Ara-ol 20 20 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
-> L-Ara-ol 7 7 ooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
Ara1N pen ald 1 1 11112 1 ?122h_1*N 1-amino-1-deoxyarabinose
-> b-D-Araf1N 1 1 noodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)1
Ara4N pen ald 545 421 11112 1 ?122h_4*N 4-amino-4-deoxyarabinose
-> b-L-Arap4N 456 354 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-Arap4N 41 29 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-Arap4N 21 15 ooond 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-Arap4N 17 14 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> b-L-Ara?4N 4 3 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Ara?4N 3 3 ?oon? 1 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-Ara?4N 1 1 ?oon? 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
Arg nsu pep 19 16 0122201 1,2,7 A2dddh_2*N_5*1NCN*2/3=N arginine
-> ?-Arg 16 13 andddNN 1 [CH2](N[C](N)=[7NH])[CH2][CH2][CH](N)[C](=O)O
-> L-Arg 3 3 andddNN 1 [CH2](N[C](N)=[7NH])[CH2][CH2][C@H](N)[C](=O)O
Asc hex* ald 16 15 112113 1 ?2d11m 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt
-> a-Ascp 10 9 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1
-> a-Asc? 3 3 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1
-> ?-Asc? 1 1 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1
-> a-Ascf 1 1 ooddod 1 [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1
-> ?-Ascp 1 1 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1
Asn nsu pep 312 304 0120 1,2,4 A2dA_2*N_4*N asparagine
-> ?-Asn 213 212 andN 1 [C](=O)(N)[CH2][CH](N)[C](=O)O
-> L-Asn 99 92 andN 1 [C](=O)(N)[CH2][C@H](N)[C](=O)O
Asp nsu pep 32 32 0120 1,2,4 A2dA_2*N aspartic acid
-> D-Asp 17 17 anda 1 [C](=O)(O)[CH2][C@@H](N)[C](=O)O
-> ?-Asp 10 10 anda 1 [C](=O)(O)[CH2][CH](N)[C](=O)O
-> L-Asp 5 5 anda 1 [C](=O)(O)[CH2][C@H](N)[C](=O)O
aThr nsu pep 70 69 0113 1,2 A22m_2*N allothreonine (2S,3S)
-> D-aThr 65 64 anod 1 [CH3][C@@H](O)[C@@H](N)[C](=O)O
-> L-aThr 3 3 anod 1 [CH3][C@H](O)[C@H](N)[C](=O)O
-> ?-aThr 2 2 anod 2 [CH3][C@@H](O)[C@@H](N)[C](=O)O ; [CH3][C@H](O)[C@H](N)[C](=O)O
Axe3CMe hep* ald 6 6 1201133 1 ?d121m_3*C 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose)
-> a-Axep3CMe 6 6 odooddd 1 [CH3][C@H]1O[C@H](O)[CH2][C@]([CH3])(O)[C@H]1O
Beh mva* lip 16 15 0222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCC/3=O behenic acid (docosanoic)
-> Beh 16 15 addddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Bn mva* 45 45 0111112 7 *OC(CC^ZCC^ZCC^Z$4) benzoic alcohol
-> Bn 45 45 DDDDDDo 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O
Boi hex ald 12 12 121113 1 ?d212m 2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose
-> b-D-Boip 9 9 odoodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1
-> a-L-Boip 3 3 odoodd 1 [CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
bRes nsu* 3 3 0010110 7 *7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O 2,4-dihydroxybenzoic acid (beta-resorcyclic acid)
-> bRes 3 3 DODODDa 1 [CH]1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O
Bu mva* alk 24 24 2223 1 *OCCCC butanol
-> Bu 24 24 oddd 1 [CH3][CH2][CH2][CH2]O
But mva* lip 38 38 0223 1 *OCCCC/3=O butyric acid
-> But 38 38 addd 1 [CH3][CH2][CH2][C](=O)O
Bz mva* 191 163 0111110 7 *OC(CC^ZCC^ZCC^Z$4)/3=O benzoic acid
-> Bz 191 163 DDDDDDa 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O
C10={2} mva* lip 2 2 0112222223 1 *OC=^XCCCCCCCCCCC/3=O dec-2-enoic acid
-> C10={2} 2 2 aDDddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][C](=O)O
C12={5} mva* lip 13 12 022211222223 1 *OCCCCC=^XCCCCCCC/3=O dodec-5-enoic acid
-> C12={5} 13 12 adddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C12={6} mva* lip 1 1 022221122223 1 *OCCCCCC=^XCCCCCC/3=O dodec-6-enoic acid
-> C12={6} 1 1 addddDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C12={t6} mva* lip 3 3 022221122223 1 *OCCCCCC=^ECCCCCC/3=O dodec-6E-enoic acid
-> C12={t6} 3 3 addddDDddddd 1 [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][C](=O)O
C13={6} mva* lip 1 1 0222211222223 1 *OCCCCCC=^XCCCCCCC/3=O tridec-6-enoic acid
-> C13={6} 1 1 addddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C13 mva* lip 8 6 0222222222223 1 *OCCCCCCCCCCCCC/3=O tridecanoic acid
-> C13 8 6 adddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={5} mva* lip 3 3 02221122222223 1 *OCCCCC=^XCCCCCCCCC/3=O tetradec-5-enoic acid
-> C14={5} 3 3 adddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C14={6} mva* lip 4 3 02222112222223 1 *OCCCCCC=^XCCCCCCCC/3=O tetradec-6-enoic acid
-> C14={6} 4 3 addddDDddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C14={7} mva* lip 13 12 02222211222223 1 *OCCCCCCC=^XCCCCCCC/3=O tetradec-7-enoic acid
-> C14={7} 13 12 adddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={8} mva* lip 2 2 02222221122223 1 *OCCCCCCCC=^XCCCCCC/3=O tetradec-8-enoic acid
-> C14={8} 2 2 addddddDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C15={5} mva* lip 2 2 022211222222223 1 *OCCCCC=^XCCCCCCCCCC/3=O pentadec-5-enoic acid
-> C15={5} 2 2 adddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C15={6} mva* lip 1 1 022221122222223 1 *OCCCCCC=^XCCCCCCCCC/3=O pentadec-6-enoic acid
-> C15={6} 1 1 addddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C15 mva* lip 34 27 022222222222223 1 *OCCCCCCCCCCCCCCC/3=O pentadecanoic acid
-> C15 34 27 adddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C16={11} mva* lip 6 6 0222222222112223 1 *OCCCCCCCCCCC=^XCCCCC/3=O hexadec-11-enoic acid
-> C16={11} 6 6 adddddddddDDdddd 1 [CH3][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C16={5} mva* lip 2 2 0222112222222223 1 *OCCCCC=^XCCCCCCCCCCC/3=O hexadec-5-enoic acid
-> C16={5} 2 2 adddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C16={6} mva* lip 5 5 0222211222222223 1 *OCCCCCC=^XCCCCCCCCCC/3=O hexadec-6-enoic acid
-> C16={6} 5 5 addddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C16={?,?,?} mva* lip 3 3 0??????????????3 1 @C16{=,=,=} hexadecatrienoic acid
-> C16={?,?,?} 3 3 a??????????????? 1
C16={?,?} mva* lip 17 15 0??????????????3 1 @C16{=,=} hexadecadienoic acid
-> C16={?,?} 17 15 a??????????????? 1
C16={c7,c10,c13} mva* lip 2 2 0222221121121123 1 *OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O cis-7,10,13-hexadecatrienoic acid
-> C16={c7,c10,c13} 2 2 adddddDDdDDdDDdd 1 [CH3][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O
C16={t2,c9} mva* lip 7 7 0112222211222223 1 *OCC=^ECCCCCCC=^ZCCCCCCC/3=O trans-2-cis-9-hexadecadienoic acid
-> C16={t2,c9} 7 7 aDDdddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C](=O)O
C16={t2,t4,c9} mva* lip 2 2 0111122211222223 1 *OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O trans-2,4-cis-9-hexadecatrienoic acid
-> C16={t2,t4,c9} 2 2 aDDDDdddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[C](=O)O
C17={5} mva* lip 2 2 02221122222222223 1 *OCCCCC=^XCCCCCCCCCCCC/3=O heptadec-5-enoic acid
-> C17={5} 2 2 adddDDddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C17={6} mva* lip 1 1 02222112222222223 1 *OCCCCCC=^XCCCCCCCCCCC/3=O heptadec-6-enoic acid
-> C17={6} 1 1 addddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C18={5} mva* lip 2 2 022211222222222223 1 *OCCCCC=^XCCCCCCCCCCCCC/3=O octadec-5-enoic acid
-> C18={5} 2 2 adddDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C18={6} mva* lip 1 1 022221122222222223 1 *OCCCCCC=^XCCCCCCCCCCCC/3=O octadec-6-enoic acid
-> C18={6} 1 1 addddDDddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C18={?,?,?,?} mva* lip 1 1 0????????????????3 1 @C18{=,=,=,=} octadecatetraenoic acid
-> C18={?,?,?,?} 1 1 a????????????????? 1
C18={?} mva* lip 37 36 0????????????????3 1 @C18{=} octadecenoic acid
-> C18={?} 37 36 a????????????????? 1
C18={t2,t4,t6,c11} mva* lip 8 8 011111122211222223 1 *OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/ 2,4,6-trans-11-cis-octadecatetraenoic acid
-> C18={t2,t4,t6,c11} 8 8 aDDDDDDdddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[CH]=[CH]/[C](=O)O
C18={t5,t8,t11,t14} mva* lip 1 1 022211211211211223 1 *OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/ trans-5,8,11,14-octadecatetraenoic acid
-> C18={t5,t8,t11,t14} 1 1 adddDDdDDdDDdDDddd 1 [CH3][CH2][CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C18={t9} mva* lip 20 18 022222221122222223 1 *OCCCCCCCCC=^ECCCCCCCCC/3=O/ trans-9-octadecenoic acid
-> C18={t9} 20 18 adddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C18c{9,11} mva* lip 0 0 022222221212222223 1 *OCCCCCCCCCCCCCCCCC/12C$11/3=O cyclo-9,11-octadecanoic acid
C19 mva* lip 8 8 0222222222222222223 1 *OCCCCCCCCCCCCCCCCCCC/3=O nonadecanoic acid
-> C19 8 8 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C19c{9,11} mva* lip 1 1 0222222212122222223 1 *OCCCCCCCCCCCCCCCCCC/12C$11/3=O 9,11-cyclo-nonadecanoic acid
-> C19c{9,11} 1 1 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]1[CH2][CH]1[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C23={c14} mva* lip 1 1 02222222222221122222223 1 *OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O cis-14-tricosenoic acid
-> C23={c14} 1 1 addddddddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C23 mva* lip 1 1 02222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCC/3=O tricosanoic acid
-> C23 1 1 adddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C25={c16} mva* lip 1 1 0222222222222221122222223 1 *OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O cis-16-pentacosenoic acid
-> C25={c16} 1 1 addddddddddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C nsu* 41 7 0 1 *OCO*/3=O carbonic acid
-> C 41 7 a 1 [C](O)(O)=O
Caf nsu* 274 272 010011110 9 *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic)
-> Caf 274 272 DDOODDDDa 1 [CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O
Caryophyllose dod* ald 25 19 112012111313 1 ?2d21d222m_4*1C^RC/2O*2 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose
-> a-Caryophyllosep 19 13 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
-> b-Caryophyllosep 2 2 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1
-> ?-Caryophyllosep 2 2 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1
-> ?-Caryophyllose? 1 1 ?odoodoood?d 2 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O
-> Caryophyllosea 1 1 Aodoodooodod 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O
Caryose non* ald 26 6 112011103 1 ?1d61215m 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose
-> b-Caryosep 22 4 oododoood 1 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1
-> b-Caryose? 3 1 ?odo?oood 1 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1
-> ?-Caryose? 1 1 ?odo?oood 2 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[CH](O)1 ; [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O)[C@@]2(O)[CH2][C@H](O)[CH]=O
Catalpol nsu* 82 81 1011111012 1,6,10 @catalpol~ catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10
-> Catalpol 82 81 o.DDdoxxdo 1 O[C@H]1[C@H]2([C@@H]([CH]=[CH]O1)[C@@H]([C@H]3[C@@]2(O3)[CH2]O)O)
Ccr mva* lip 9 9 022222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O carboceric acid (heptacosanoic acid)
-> Ccr 9 9 adddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
cdPam mva* lip 16 15 0222222211222223 1 *OCCCCCCCCC=^ZCCCCCCC/3=O cis-palmitoleic (hexadecenoic) acid
-> cdPam 16 15 adddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
CER nsu* lip 268 268 1 @CERAMIDE superclass: ceramide (N-acylated sphyngoid)
-> CER 268 268 <ANY> 1
Ceroplastic mva* lip 0 0 02222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O ceroplastic acid (pentatriacontanoic acid)
CetEtN nsu 6 6 22130 1,5 *1OCCNC^XCO*3/7=O/6C 2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine]
-> R-CetEtN 6 6 oxnda 1 [CH3][C@@H](N[CH2][CH2]O)[C](=O)O
chiroIno nsu ino 12 12 111111 1 112122 chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol)
-> D-chiroIno 11 11 oooooo 1 [C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-chiroIno 1 1 oooooo 2 [C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C@H](O)1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
Cho nsu* 357 279 22? 1 *OCCNC/5C/5C choline (2-(trimethylammonio)ethanol)
-> Cho 357 279 odx 1 C[N+](C)(C)[CH2][CH2]O
Cin nsu* 95 92 011111110 9 *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O cinnamic acid (E-3-phenylprop-2-enoic)
-> Cin 95 92 DDDDDDDDa 1 [CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O
cis-Sph nsu* sph 0 0 1 *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine)
cis-SphC16 nsu* sph 0 0 2111122222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*2 cis-hexadecasphingosine
cis-SphC18 nsu* sph 1 1 211112222222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2 cis-sphingosine
-> cis-SphC18 1 1 onoDDddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[C@@H](N)[CH2]O
cis-SphC20 nsu* sph 0 0 21111222222222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*2 cis-icosasphingosine
cis-SphC22 nsu* sph 0 0 2111122222222222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*2 cis-sphingosine C22
cisIno nsu* ino 0 0 111111 1 111111 cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol)
Cm mva* 206 178 0 1 *NCO/3=O carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
-> Cm 206 178 ? 1 [C](=O)(O)N
Col hex* ald 152 105 112113 1 ?1d21m 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul
-> a-Colp 139 92 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1
-> a-Col? 10 10 ?od??d 2 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)1
-> b-Colp 2 2 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1
-> ?-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1
Crt mva* lip 77 74 02222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O cerotic acid (hexacosanoic acid)
-> Crt 77 74 addddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
cVac mva* lip 23 23 022222222211222223 1 *OCCCCCCCCCCC=^ZCCCCCCC/3=O cis-vaccenic (cis-11-octadecenoic) acid
-> cVac 23 23 adddddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Cyanidin nsu* 108 108 0001010100010011 3,5,7,53,54 @cyanidin~ 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O)
-> Cyanidin 108 108 .DODODODDDDDOODD 1 O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1
Cys nsu pep 17 17 012 1,2 A2h_2*N_3*S cysteine
-> L-Cys 12 12 anh 1 [CH2](S)[C@H](N)[C](=O)O
-> ?-Cys 4 4 anh 1 [CH2](S)[CH](N)[C](=O)O
-> D-Cys 1 1 anh 1 [CH2](S)[C@@H](N)[C](=O)O
d2Ach mva* lip 0 0 02222221121122222223 1 *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O 8,11-icosadienoic acid
d3Ach mva* lip 0 0 02221121121122222223 1 *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O 5,8,11-icosatrienoic acid
d4Ach mva* lip 0 0 02221121121121122223 1 *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O arachidonic acid (5,8,11,14-icosatetraenoic acid)
Dau3N hex* ald 3 3 121113 1 ?22d1m_3*N 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine)
-> a-Daup3N 3 3 odnodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[CH2][C@H](O)1
Dce mva* lip 13 13 0222222212 1 *OCCCCCCCCC=C dec-9-enoic acid
-> Dce 13 13 adddddddDD 1 [CH2]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Dco mva* lip 100 75 0222222223 1 *OCCCCCCCCCC/3=O capric acid (decanoic acid)
-> Dco 100 75 addddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
DD3,9dgulNon5N7N-ulosonic non* ket 0 0 002111113 2 A?d22122m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid
DD3,9dmanNon5N7N-ulosonic non* ket 1 1 002111113 2 A?d11222m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid
-> a-DD3,9dmanNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
DD3,9dthraltNon-onic non* opn 4 4 012111113 1 A1d22212m 3,9-dideoxy-D-threo-D-altro-nononic acid
-> DD3,9dthraltNon-onic 4 4 aodoooood 1 [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O)
DDaltHep hep* ald 6 6 1111112 1 ?12222h D-glycero-D-altro-heptose
-> a-DDaltHepp 4 4 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-DDaltHep? 2 2 ?oo??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
DDgalHep hep* ald 32 14 1111112 1 ?21122h D-glycero-D-galacto-heptose
-> b-DDgalHepp 28 10 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-DDgalHepp 4 4 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
DDglcHep hep* ald 3 3 1111112 1 ?21222h D-glycero-D-gluco-heptose
-> b-DDglcHepp 2 2 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-DDglcHepp 1 1 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
DDHEP hep* sug 0 0 1 QQQQ22Q superclass: DD-heptose
DDHep hep* sug 10 9 1,2 alias: DD-heptose
-> a-DDHepp 10 9 ??????? 1
DDidoHep-ol hep* ol 1 1 2111112 1 h12122h D-glycero-D-ido-heptitol
-> DDidoHep-ol 1 1 ooooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)
DDmanHep hep* ald 1121 725 1111112 1 ?11222h D-glycero-D-manno-heptose
-> a-DDmanHepp 1060 684 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-DDmanHepp 35 15 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> b-DDmanHepp 23 23 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-DDmanHep? 3 3 ?oo??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
DDmanHep-ol hep* ol 1 1 2111112 1 h11222h D-glycero-D-manno-heptitol
-> DDmanHep-ol 1 1 ooooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)
Dec mva* alk 14 14 2222222223 1 *OCCCCCCCCCC decanol
-> Dec 14 14 oddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
DEC dec* sug 0 0 1 QQQQQQQQQQ superclass: decose
Des oct* ald 0 0 11121333 1 ?21d2m_3*NC/2C 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine)
Dig hex ald 778 405 121113 1 ?d222m 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose
-> b-D-Digp 601 300 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1
-> b-?-Digp 78 38 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1
-> a-L-Digp 46 32 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1
-> a-?-Digp 31 16 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1
-> b-L-Digp 15 14 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1
-> D-Diga 5 3 Adoood 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O
-> ?-D-Dig? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O
Dig3CMe hep ald 3 3 1201133 1 ?d622m_3*C 2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose)
-> a-L-Digp3CMe 2 2 odooddd 1 [CH3][C@H](O1)[C@H](O)[C@]([CH3])(O)[CH2][C@H](O)1
-> ?-L-Dig?3CMe 1 1 ?do??dd 2 [CH3][C@H](O1)[C@H](O)[C@]([CH3])(O)[CH2][CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@]([CH3])(O)[CH2][CH](O)1
Diosgenin nsu* 71 71 221201211022012113313022123 3 @diosgenin~ diosgenin (25R-spirost-5-en-3b-ol), atom numbering: https://www.mdpi.com/molecules/molecules-25-03546/article_deploy/html/images/molecules-25-03546-g001.png
-> Diosgenin 71 71 ddodDDddddddddddddddddddddd 1 C[C@@H]1CC[C@]2(O[CH2]1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[CH](O)C6)O2
DL3,9dgalNon5N7N-ulosonic non* ket 21 21 002111113 2 A?d12212m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid
-> a-DL3,9dgalNonp5N7N-ulosonic 9 9 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-DL3,9dgalNon?5N7N-ulosonic 4 4 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-DL3,9dgalNon?5N7N-ulosonic 3 3 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> a-DL3,9dgalNon?5N7N-ulosonic 2 2 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-DL3,9dgalNonp5N7N-ulosonic 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-DL3,9dgalNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)
DL3,9dglcNon5N7N-ulosonic non* ket 7 7 002111113 2 A?d12112m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid
-> b-DL3,9dglcNonp5N7N-ulosonic 6 6 aodondnod 1 [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O
-> a-DL3,9dglcNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H]([C@@H]([C@@H]1O[C@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O
DLglcHep hep* ald 18 18 1111112 1 ?12112h D-glycero-L-gluco-heptose
-> a-DLglcHepp 10 10 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-DLglcHepp 6 6 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-DLglcHepp 1 1 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> ?-DLglcHep? 1 1 ?oo??oo 3 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O
DLmanHep hep* ald 0 0 1111112 1 ?22112h D-glycero-L-manno-heptose
Dod mva* alk 24 24 222222222223 1 *OCCCCCCCCCCCC dodecanol
-> Dod 24 24 oddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
dPam mva* lip 24 24 0222222211222123 1 *OCCCCCCCCC=^XCCCCCCC/3=O palmitoleic acid (hexadecenoic acid)
-> dPam 24 24 adddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Echinocystic nsu* 99 99 221012201021002101202233333033 3,16,28 @echinocystic~ echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid)
-> Echinocystic 99 99 ddoddddddddDDddodddddddddddadd 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]([C](O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
epiIno nsu* ino 0 0 111111 1 122222 epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
Ere3N3CMe hep* ald 4 2 1201133 1 ?d611m_3*N_3*C 3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine)
-> a-Erep3N3CMe 4 2 odnoddd 1 [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1
Eru tet ket 0 0 2012 2 hO2h erythrulose
Erwiniose dec* ald 10 9 1120121313 1 ?2d21d2m_4*1C^RC/2O*2 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose
-> b-Erwiniose? 8 8 ?odo?dodod 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1
-> a-Erwiniose? 2 1 ?odoodod?d 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
Ery tet ald 1 1 1112 1 ?22h erythrose
-> ?-?-Ery? 1 1 ?oo? 4 [CH2](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[CH]=O
Ery-ol tet ol 190 190 2112 1 h22h erythritol
-> D-Ery-ol 126 126 oooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O)
-> ?-Ery-ol 36 36 oooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[CH2](O)
-> L-Ery-ol 28 28 oooo 1 [CH2](O)[C@H](O)[C@H](O)[CH2](O)
Ery-onic tet opn 18 18 0112 1 A22h erythronic acid
-> D-Ery-onic 11 11 aooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O
-> L-Ery-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@H](O)[C](=O)O
-> ?-Ery-onic 3 3 aooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C](=O)O
EryN tet ald 0 0 1112 1 ?22h_2*N 2-amino-2-deoxyerythrose
eryPen-4-ulo pen ald 0 0 11102 1 ?22Oh erythro-pentos-4-ulose (ald function at C1, keto at C4)
eSte mva* lip 0 0 022222221111112223 1 *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/ eleostearic acid (9,11,13-octadecatrienoic acid)
Et mva* alk 53 53 23 1 *OCC ethanol
-> Et 53 53 od 1 [CH3][CH2]O
EtN nsu* 2092 1588 22 1 *1OCCN*2 2-aminoethanol (ethanolamine)
-> EtN 2092 1588 on 1 [CH2](N)[CH2](O)
Etg di* ol 38 31 22 1 hh ethylene glycol
-> Etg 38 31 oo 1 [CH2](O)[CH2](O)
Etg-al di* opn 7 4 12 1 oh glycolaldehyde
-> Etg-al 7 4 Ao 1 [CH2](O)[CH]=O
F mva* 24 7 0 1 *F fluorine
-> F 24 7 a 1 [1FH]
Fer nsu* 312 258 0100111103 9 *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic)
-> Fer 312 258 DDxODDDDad 1 [CH]1=[CH][C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O
Fo mva* 306 187 0 1 *OC=O formic acid
-> Fo 306 187 a 1 [CH](=O)O
For oct* ald 2 2 12211333 1 ?dd22m_4*NC/2C 4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine)
-> a-Forp 2 2 oddndddd 1 [CH3][C@@H](O1)[C@@H](N([CH3])[CH3])[CH2][CH2][C@@H](O)1
Fru hex ket 679 484 201112 2 h?122h fructose (arabino-hex-2-ulose)
-> b-D-Fruf 604 410 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)
-> a-D-Fruf 25 24 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O)
-> a-D-Frup 18 18 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O)
-> b-D-Frup 11 11 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)
-> ?-D-Fru? 9 9 o?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O)
-> ?-D-Fruf 7 7 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O)
-> ?-?-Fru? 3 3 o?oo?? 6 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C](=O)[CH2](O)
-> b-?-Fruf 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2](O)
-> ?-D-Frup 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O)
Fuc hex ald 3123 2523 111113 1 ?2112m 6-deoxygalactose (fucose)
-> a-L-Fucp 2126 1619 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Fucp 428 419 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Fucp 162 136 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Fucp 74 59 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-L-Fucp 73 60 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Fucp 60 49 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-?-Fuc? 44 40 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> a-L-Fuc? 34 28 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> a-D-Fucf 32 26 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-Fuc? 26 26 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O
-> ?-?-Fuc? 21 19 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> ?-?-Fucp 19 19 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> b-D-Fucf 7 7 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Fucp 5 5 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-D-Fuc? 4 4 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> a-D-Fuc? 3 2 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Fuc? 2 2 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> b-?-Fucp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> b-?-Fucf 1 1 ooodod 2 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
Fuc-ol hex ol 4 4 211113 1 h2112m 6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol)
-> L-Fuc-ol 3 3 oooood 1 [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)
-> D-Fuc-ol 1 1 oooood 1 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
Fuc1N-ol hex ol 2 2 211113 1 h2112m_1*N 1-amino-1,6-dideoxy-D-galactitol
-> ?-Fuc1N-ol 2 2 nooood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](N) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](N)
Fuc3N hex ald 223 195 111113 1 ?2112m_3*N 3-amino-3,6-dideoxygalactose
-> a-D-Fucp3N 131 106 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
-> b-D-Fucp3N 70 69 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1
-> ?-D-Fucp3N 5 5 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1
-> ?-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[CH](O)1
-> a-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1
-> a-L-Fucp3N 4 4 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1
-> b-L-Fucp3N 2 2 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1
-> ?-D-Fuc?3N 1 1 ?on??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](N)[C@@H](O)[CH]=O
Fuc4N hex ald 79 76 111113 1 ?2112m_4*N 4-amino-4,6-dideoxygalactose (thomosamine if D)
-> a-D-Fucp4N 63 60 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-L-Fucp4N 5 5 ooondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Fucp4N 5 5 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Fuc?4N 3 3 ?oon?d 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-Fucp4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-D-Fucp4N 1 1 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
FucN hex ald 749 675 111113 1 ?2112m_2*N 2-amino-2,6-dideoxygalactose
-> a-L-FucpN 461 393 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-FucpN 149 145 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-FucpN 94 94 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> b-L-FucpN 13 11 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-L-FucpN 7 7 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1
-> ?-D-Fuc?N 5 5 ?no??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O
-> ?-D-FucpN 5 5 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> a-D-Fuc?N 4 4 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-L-FucfN 4 4 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-L-Fuc?N 2 2 ?no??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O
-> a-L-FucfN 1 1 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1
-> b-D-FucfN 1 1 onodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> a-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> b-D-Fuc?N 1 1 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1
FucN-ol hex ol 14 14 211113 1 h2112m_2*N 2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively)
-> D-FucN-ol 8 8 onoood 1 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O)
-> L-FucN-ol 5 5 onoood 1 [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O)
-> ?-FucN-ol 1 1 onoood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O)
FucN4N hex ald 227 203 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose
-> b-D-FucpN4N 111 94 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-FucpN4N 106 99 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-L-FucpN4N 7 7 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1
-> a-L-FucpN4N 3 3 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1
Fucl hex ket 0 0 201113 2 h?112m 6-deoxy-tagatose (fucolose when L)
Fus non* ket 5 5 002111113 2 A?d12111m_5*N fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic)
-> b-Fusp 5 5 aodondood 1 [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O
Gal hex ald 20026 13097 111112 1 ?2112h galactose
-> b-D-Galp 9830 6531 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Galp 6231 4353 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Galf 2012 1070 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Galp 499 284 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-Galp 293 114 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-D-Galf 183 144 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Galp 135 51 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> ?-D-Gal? 132 127 ?oo??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-D-Gal? 126 93 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Galf 109 53 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-D-Gal? 106 51 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Galp 99 58 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-?-Gal? 67 42 ?oo??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O
-> ?-D-Galf 57 44 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-Gal? 46 24 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-?-Gal? 33 10 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-?-Galf 29 18 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> a-L-Galp 19 15 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-?-Galf 10 8 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-L-Galp 9 6 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> D-Gala 1 1 Aooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
Gal-ol hex ol 103 103 211112 1 h2112h galactitol
-> D-Gal-ol 90 90 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
-> ?-Gal-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)
Gal1N hex ald 3 3 111112 1 ?2112h_1*N 1-amino-1-deoxygalactose (used for N-glycans)
-> b-D-Galp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1
Gal1S hex ald 1 1 111112 1 ?2112m_1*S 1-thiogalactose (with C-SH bond)
-> b-D-Galp1S 1 1 hooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](S)1
Gal3F hex ald 2 2 111112 1 ?2112h_3*F 3-deoxy-3-fluorogalactose
-> a-D-Galp3F 2 2 ooxodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)1
Gal3N hex ald 0 0 111112 1 ?2112h_3*N 3-amino-3-deoxygalactose
Gal4N5N-onic hex opn 1 1 011112 1 A2112h_4*N_5*N 4,5-diamino-4,5-dideoxygalactonic acid
-> L-Gal4N5N-onic 1 1 aoonno 1 [CH2](O)[C@H](N)[C@@H](N)[C@@H](O)[C@H](O)[C](=O)O
GalA hex ald 2122 1574 111110 1 ?2112A galacturonic acid
-> a-D-GalpA 1445 1078 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-GalpA 444 396 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-?-GalpA 110 28 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-D-GalpA 76 37 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-GalpA 20 16 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Gal?A 9 5 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-GalpA 7 5 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Gal?A 5 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> ?-D-Gal?A 4 4 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-L-GalpA 2 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
GalA-ol hex ol 1 1 211110 1 h2112A galactitol uronic acid (same as galactonic acid with inverted D
-> ?-GalA-ol 1 1 oooooa 2 [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [C](=O)(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)
GalN hex ald 4388 3781 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose
-> a-D-GalpN 2131 1827 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-GalpN 1985 1701 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-GalpN 109 94 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> D-GalaN 57 57 Anoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O
-> ?-D-Gal?N 30 30 ?no??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O
-> b-D-GalfN 21 21 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> b-?-GalpN 17 17 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> a-?-GalpN 8 5 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-Gal?N 7 7 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-Gal?N 6 6 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-?-Gal?N 6 5 ?no??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O
-> a-D-GalfN 3 3 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-?-Gal?N 3 3 ?no??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> L-GalaN 2 2 Anoooo 1 [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O
-> ?-?-GalpN 1 1 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1
-> b-?-GalfN 1 1 onodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> a-?-Gal?N 1 1 ?no??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1
GalN-ol hex ol 18 18 211112 1 h2112h_2*N 2-amino-2-deoxygalactitol
-> D-GalN-ol 17 17 onoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O)
-> ?-GalN-ol 1 1 onoooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O)
GalN1N hex ald 8 8 111112 1 ?2112h_1*N_2*N 1,2-diamino-1,2-dideoxygalactose (used for N-glycans)
-> b-D-GalpN1N 6 6 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1
-> ?-D-GalpN1N 2 2 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1
GalN3N hex ald 0 0 111112 1 ?2112h_2*N_3*N 2,3-diamino-2,3-dideoxygalactose
GalN3N4NA hex ald 8 8 111110 1 ?2112A_2*N_3*N_4*N 2,3,4-triamino-2,3,4-trideoxygalacturonic acid
-> a-L-GalpN3N4NA 8 8 onnnda 1 [C](=O)(O)[C@H](O1)[C@@H](N)[C@@H](N)[C@H](N)[C@H](O)1
GalN3NA hex ald 38 28 111110 1 ?2112A_2*N_3*N 2,3-diamino-2,3-dideoxygalacturonic acid
-> a-L-GalpN3NA 25 18 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1
-> a-D-GalpN3NA 9 6 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1
-> b-L-GalpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1
-> b-D-GalpN3NA 1 1 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1
-> a-?-GalpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1
GalNA hex ald 526 394 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid
-> a-D-GalpNA 436 305 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> a-L-GalpNA 70 69 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> b-D-GalpNA 11 11 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-GalpNA 3 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> a-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> b-L-GalpNA 2 2 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1
Gallic nsu* 224 135 0100010 7 *7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O 3,4,5-trihydroxybenzoic acid (gallic acid)
-> Gallic 224 135 DDOOODa 1 [CH]1=[C](O)[C](O)=[C](O)[CH]=[C]1[C](=O)O
Gar3N hep* ald 3 3 1110233 1 ?215h_3*NC/2C_4*C 4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine)
-> b-Garp3N 3 3 oonoddd 1 [CH2](O1)[C@]([CH3])(O)[C@H](N[CH3])[C@@H](O)[C@@H](O)1
Gc nsu* lip 109 85 02 1 *1OCCO*2/3=O glycolic acid (2-hydroxyacetic acid)
-> Gc 109 85 ao 1 [CH2](O)[C](=O)O
Geddic mva* lip 0 0 0222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O geddic acid (tetratriacontanoic acid)
Gent nsu* 8 8 0011010 7 *7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O 2,5-dihydroxybenzoic acid (gentisic acid)
-> Gent 8 8 DODDODa 1 [CH]1=[C](O)[CH]=[CH][C](O)=[C]1[C](=O)O
Glc hex ald 36232 21320 111112 1 ?2122h glucose
-> b-D-Glcp 24673 14601 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Glcp 9755 5501 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Glcp 908 639 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-D-Glc? 237 229 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-?-Glcp 146 70 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Glc? 112 25 ?oo??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O
-> a-?-Glcp 87 57 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-?-Glc? 84 26 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Glcp 70 42 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Glc? 58 42 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Glc? 50 50 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> a-?-Glc? 28 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Glcf 11 5 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> a-L-Glcp 6 6 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-D-Glcf 4 3 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Glcp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Glcp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
Glc-ol hex ol 155 154 211112 1 h2122h glucitol
-> D-Glc-ol 142 141 oooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O)
-> ?-Glc-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)
Glc1N hex ald 59 59 111112 1 ?2122h_1*N 1-amino-1-deoxyglucose (used for N-glycans)
-> b-D-Glcp1N 52 52 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1
-> ?-D-Glcp1N 7 7 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1
Glc1N-ol hex ol 2 2 211112 1 h2122h_1*N 1-amino-1-deoxyglucitol
-> ?-Glc1N-ol 2 2 nooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](N) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](N)
Glc1NA hex ald 2 2 111110 1 ?2122A_1*N 1-amino-1-deoxyglucuronic acid (used for N-glycans)
-> b-D-Glcp1NA 2 2 noooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1
Glc1S hex ald 67 67 111112 1 ?2122m_1*S 1-thioglucose (with C-SH bond)
-> b-D-Glcp1S 59 59 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1
-> ?-D-Glcp1S 8 8 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1
Glc3N hex ald 6 6 111112 1 ?2122h_3*N 3-amino-3-deoxy-glucose (kanosamine when D)
-> a-D-Glcp3N 6 6 oonodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
Glc3N6N hex ald 1 1 111112 1 ?2122h_3*N_6*N 3,6-diamino-3,6-dideoxyglucose
-> a-D-Glcp3N6N 1 1 oonodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
Glc3NA hex ald 17 10 111110 1 ?2122A_3*N 3-amino-3-deoxyglucuronic acid
-> b-D-Glcp3NA 17 10 oonoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1
Glc6N hex ald 4 4 111112 1 ?2122h_6*N 6-amino-6-deoxyglucose
-> a-D-Glcp6N 3 3 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Glcp6N 1 1 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
GlcA hex ald 4050 3592 111110 1 ?2122A glucuronic acid
-> b-D-GlcpA 3114 2742 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-GlcpA 761 711 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-GlcpA 77 58 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-GlcpA 45 34 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> b-D-Glc?A 14 14 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-?-GlcpA 10 6 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-?-GlcpA 10 10 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-D-Glc?A 7 7 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> ?-?-Glc?A 6 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> b-?-Glc?A 3 3 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-GlcpA 2 2 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> D-GlcaA 1 1 Aooooa 1 [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
GlcN hex ald 15613 12252 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose
-> b-D-GlcpN 9636 6919 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-GlcpN 4757 4203 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN 600 546 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> ?-D-Glc?N 342 340 ?no??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O
-> b-D-Glc?N 77 70 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-Glc?N 55 55 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-?-GlcpN 41 25 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> b-?-Glc?N 35 26 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-?-GlcpN 21 19 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1
-> a-?-GlcpN 20 20 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> ?-?-Glc?N 15 15 ?no??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[CH]=O
-> a-?-Glc?N 11 11 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](O)1
-> a-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> b-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> b-?-GlcfN 1 1 onodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
GlcN-ol hex ol 208 208 211112 1 h2122h_2*N 2-amino-2-deoxyglucitol
-> D-GlcN-ol 206 206 onoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)
-> ?-GlcN-ol 2 2 onoooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[CH2](O)
GlcN-onic hex opn 29 29 011112 1 A2122h_2*N 2-amino-2-deoxygluconic acid
-> ?-GlcN-onic 24 24 anoooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[C](=O)O
-> D-GlcN-onic 5 5 anoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O
GlcN1N hex ald 294 294 111112 1 ?2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucose (used for N-glycans)
-> b-D-GlcpN1N 208 208 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1
-> ?-D-GlcpN1N 57 57 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1
-> ?-D-Glc?N1N 12 12 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1
-> b-D-Glc?N1N 6 6 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1
-> ?-?-Glc?N1N 5 5 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](N)1
-> b-?-Glc?N1N 4 4 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](N)1
-> a-D-GlcpN1N 1 1 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1
-> ?-?-GlcpN1N 1 1 nnoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1
GlcN1N-ol hex ol 2 2 211112 1 h2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucitol
-> D-GlcN1N-ol 2 2 nnoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](N)
GlcN3N hex ald 186 181 111112 1 ?2122h_2*N_3*N 2,3-diamino-2,3-dideoxyglucose
-> b-D-GlcpN3N 102 98 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1
-> a-D-GlcpN3N 79 79 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN3N 4 3 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1
-> ?-D-Glc?N3N 1 1 ?nn??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](N)[CH]=O
GlcN3NA hex ald 193 164 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid
-> b-D-GlcpN3NA 175 146 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1
-> a-D-GlcpN3NA 9 9 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN3NA 6 6 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1
-> b-L-GlcpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1
-> b-?-GlcpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1
GlcN4NA hex ald 2 2 111110 1 ?2122A_2*N_4*N 2,4-diamino-2,4-dideoxyglucuronic acid
-> b-?-GlcpN4NA 1 1 ononda 2 [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@@H](O)1
-> b-D-GlcpN4NA 1 1 ononda 1 [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1
GlcN6N hex ald 19 16 111112 1 ?2122h_2*N_6*N 2,6-diamino-2,6-dideoxyglucose
-> a-D-GlcpN6N 19 16 onoodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
GlcNA hex ald 82 74 111110 1 ?2122A_2*N 2-amino-2-deoxyglucuronic acid
-> b-D-GlcpNA 44 36 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-GlcpNA 32 32 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> a-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> b-L-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-D-Glc?NA 1 1 ?no??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O
-> ?-?-Glc?NA 1 1 ?no??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1
Gln nsu pep 40 39 01220 1,2,5 A2ddA_2*N_5*N glutamine
-> L-Gln 17 17 anddN 1 [C](=O)(N)[CH2][CH2][C@H](N)[C](=O)O
-> ?-Gln 16 15 anddN 1 [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O
-> D-Gln 7 7 anddN 1 [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O
gLnn mva* lip 1 1 022221121121122223 1 *OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/ (6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid)
-> gLnn 1 1 addddDDdDDdDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
Glt nsu* 0 0 02220 1,5 *OCCCCCO*/7=O/3=O glutaric acid (HOOC-CH2-CH2-CH2-COOH)
Glu nsu pep 216 177 01220 1,2,5 A2ddA_2*N glutamic acid
-> D-Glu 139 111 andda 1 [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O
-> ?-Glu 50 39 andda 1 [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O
-> L-Glu 27 27 andda 1 [C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O
Gly nsu* pep 193 163 02 1,2 Ah_2*N glycine
-> Gly 193 163 an 1 [CH2](N)[C](=O)O
Glycyrrhetic nsu* 36 36 221012201001002201202223333330 3,30 @glycerrhetic~ enoxolone
-> Glycyrrhetic 36 36 ddodddddddxDDdddddddddddddddda 1 [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([CH3])5[CH2][CH2][C@]([CH3])([C](=O)O)[CH2][C@H]5/[C]4=[CH]/[C](=O)[C@@H]3[C@]([CH3])21
Gro tri ol 1820 1484 212 1 h2h glycerol
-> ?-Gro 1214 977 ooo 1 [CH2](O)[CH](O)[CH2](O)
-> D-Gro 390 341 ooo 1 [CH2](O)[C@@H](O)[CH2](O)
-> L-Gro 172 134 ooo 1 [CH2](O)[C@H](O)[CH2](O)
-> S-Gro 31 20 ooo 1 [CH2](O)[C@@H](O)[CH2](O)
-> R-Gro 13 12 ooo 1 [CH2](O)[C@@H](O)[CH2](O)
Gro-al tri opn 32 32 112 1 o2h glyceraldehyde
-> ?-Gro-al 28 28 Aoo 1 [CH2](O)[CH](O)[CH]=O
-> L-Gro-al 2 2 Aoo 1 [CH2](O)[C@H](O)[CH]=O
-> D-Gro-al 2 2 Aoo 1 [CH2](O)[C@@H](O)[CH]=O
GroA nsu lip 96 92 012 1,2 A2h glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
-> ?-GroA 37 37 aoo 1 [CH2](O)[CH](O)[C](=O)O
-> D-GroA 36 33 aoo 1 [CH2](O)[C@@H](O)[C](=O)O
-> L-GroA 23 22 aoo 1 [CH2](O)[C@H](O)[C](=O)O
GroN tri ol 57 52 212 1,2 h2h_2*N 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
-> ?-GroN 51 46 ono 1 [CH2](O)[CH](N)[CH2](O)
-> D-GroN 5 5 ono 1 [CH2](O)[C@@H](N)[CH2](O)
-> L-GroN 1 1 ono 1 [CH2](O)[C@H](N)[CH2](O)
Gul hex ald 9 9 111112 1 ?2212h gulose
-> a-L-Gulp 5 5 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-D-Gulp 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> a-D-Gulp 1 1 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Gulp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
Gul-ol hex ol 0 0 211112 1 h2212h gulitol
Gul4N5N-onic hex opn 3 3 011112 1 A2212h_4*N_5*N 4,5-diamino-4,5-dideoxygulonic acid
-> L-Gul4N5N-onic 3 3 aoonno 1 [CH2](O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O
Gul4N5NA-onic hex opn 1 1 011110 1 A2212A_4*N_5*N 4,5-diamino-4,5-dideoxygularic acid
-> L-Gul4N5NA-onic 1 1 aoonna 1 [C](=O)(O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O
GulA hex ald 88 73 111110 1 ?2212A guluronic acid
-> a-L-GulpA 76 62 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-L-Gul?A 6 6 ?oo??a 3 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> a-L-Gul?A 3 2 ?oo??a 2 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> b-D-GulpA 2 2 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-L-GulpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
GulN hex ald 3 3 111112 1 ?2212h_2*N 2-amino-2-deoxygulose
-> a-L-GulpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> a-D-GulpN 1 1 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
-> b-D-GulpN 1 1 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1
GulN3N hex ald 0 0 111112 1 ?2212h_2*N_3*N 2,3-diamino-2,3-dideoxygulose
GulN3NA hex ald 40 39 111110 1 ?2212A_2*N_3*N 2,3-diamino-2,3-dideoxyguluronic acid
-> a-L-GulpN3NA 36 35 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1
-> ?-L-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1
-> b-D-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1
GulNA hex ald 45 41 111110 1 ?2212A_2*N 2-amino-2-deoxyguluronic acid
-> a-L-GulpNA 44 40 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> b-L-GulpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1
Ham hex ald 5 5 101122 1 ?262h_2*CO 2-C-(hydroxymethyl)ribose (hamamelose)
-> a-?-Hamf 2 2 ooodoo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@]([CH2]O)(O)[C@H](O)1
-> b-?-Hamf 2 2 ooodoo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@]([CH2]O)(O)[C@@H](O)1
-> ?-D-Hamf 1 1 ooodoo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1
Hcy nsu pep 7 7 0122 1,2 A2dh_2*N_4*S homocysteine
-> L-Hcy 7 7 andh 1 [CH2](S)[CH2][C@H](N)[C](=O)O
Hederagenin nsu* 138 138 221012201021002201202223333033 3,23,28 @hederagenin~ hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg
-> Hederagenin 138 138 ddoddddddddDDdddddddddoddddadd 1 CC1(C)CC[C@]2([C](O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)([CH2]O)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
Hep hep sug 130 68 1,2 alias: heptose
-> a-?-Hepp 59 30 ??????? 1
-> ?-?-Hepp 42 23 ??????? 1
-> b-?-Hepp 20 11 ??????? 1
-> a-?-Hep 4 1 ??????? 1
-> ?-D-Hepp 3 1 ??????? 1
-> a-D-Hepp 2 2 ??????? 1
HEP hep* sug 35 25 1 QQQQQQQ superclass: heptose
-> HEP 35 25 <ANY> 1
HEX hex* sug 24 10 1 QQQQQQ superclass: hexose
-> HEX 24 10 <ANY> 1
Hex hex sug 26 15 1,2 alias: hexose
-> ?-?-Hexp 16 8 ?????? 1
-> a-D-Hexp 3 2 ?????? 1
-> ?-D-Hex 3 1 ?????? 1
-> a-?-Hexp 2 2 ?????? 1
-> ?-?-Hex 2 2 ?????? 1
Hico mva* lip 1 1 022222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCC/3=O henicosanoic acid
-> Hico 1 1 adddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
His nsu pep 24 24 012011 1,2 A2d_2*N_3*C(C^ZCNC^ZN$3) histidine
-> ?-His 12 12 andxxx 1 [CH2]([C]1=[CH]N[CH]=N1)[CH](N)[C](=O)O
-> L-His 12 12 andxxx 1 [CH2]([C]1=[CH]N[CH]=N1)[C@H](N)[C](=O)O
Hm nsu* 18 2 2 1 *OCO* hydroxymethyl substituent (formic acetal
-> Hm 18 2 A 1 O[CH2]O
Hp mva* alk 0 0 2222223 1 *OCCCCCCC heptanol
Hpo mva* lip 1 1 0222223 1 *OCCCCCCC/3=O heptanoic acid
-> Hpo 1 1 adddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][C](=O)O
HSer nsu pep 4 4 0122 1,2 A2dh_2*N homoserine
-> D-HSer 4 4 ando 1 [CH2](O)[CH2][C@@H](N)[C](=O)O
Hx mva* alk 11 11 222223 1 *OCCCCCC hexanol
-> Hx 11 11 oddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]O
Hxo mva* lip 65 43 022223 1 *OCCCCCC/3=O hexanoic acid
-> Hxo 65 43 addddd 1 [CH3][CH2][CH2][CH2][CH2][C](=O)O
Hyp nsu pep 43 15 01212 1 A2dxh_2-5*N* hydroxyproline (two isomers)
-> ?-Hyp 30 12 andox 1 [CH2]1[CH](O)[CH2][CH](N1)[C](=O)(O)
-> L-Hyp 13 3 andox 1 [CH2]1[CH](O)[CH2][C@H](N1)[C](=O)(O)
iBut mva* lip 59 38 0133 1 *OCCC/4C/3=O isobutyric acid
-> iBut 59 38 addd 1 [CH3][CH]([CH3])[C](=O)O
iC13 mva* lip 4 3 0222222222133 1 *OCCCCCCCCCCCC/13C/3=O iso-tridecanoic acid
-> iC13 4 3 adddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
iC15 mva* lip 24 24 022222222222133 1 *OCCCCCCCCCCCCCC/15C/3=O iso-pentadecanoic acid
-> iC15 24 24 adddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Ido hex ald 3 3 111112 1 ?1212h idose
-> a-D-Idop 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-Idop 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
Ido-ol hex ol 1 1 211112 1 h1212h iditol
-> D-Ido-ol 1 1 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)
IdoA hex ald 25 25 111110 1 ?1212A iduronic acid
-> a-L-IdopA 20 20 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-?-Ido?A 2 2 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> a-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-IdopA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
IdoN hex ald 2 2 111112 1 ?1212h_2*N 2-amino-2-deoxyidose
-> b-L-IdopN 2 2 onoodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
IdoN3N hex ald 0 0 111112 1 ?1212h_2*N_3*N 2,3-diamino-2,3-dideoxyidose
IdoN6N hex ald 6 6 111112 1 ?1212h_2*N_6*N 2,6-diamino-2,6-dideoxyidose
-> b-L-IdopN6N 6 6 onoodn 1 [CH2](N)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
iGln nsu pep 15 12 02210 1,4,5 Add2A_4*N_5*N isoglutamine
-> D-iGln 13 10 addnn 1 [C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O
-> ?-iGln 2 2 addnn 1 [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O
Ile nsu pep 17 15 011233 1,2 A2ddm_2*N_3*C isoleucine
-> ?-Ile 9 7 andddd 2 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O ; [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O
-> L-Ile 6 6 andddd 1 [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O
-> D-Ile 2 2 andddd 1 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O
iMur non* ald 2 2 111112103 1 ?2122h_2*N_3*OC^SCO/4=O/3C 2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid)
-> b-iMurp 2 2 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1
INO nsu* 143 141 1 QQQQQQ superclass: any inositol
-> INO 143 141 <ANY> 1
iPam mva* lip 20 14 0222222222222133 1 *OCCCCCCCCCCCCCCC/16C/3=O isopalmitic acid
-> iPam 20 14 addddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
iPr mva* alk 3 3 133 1 *OCC/3C isopropanol
-> iPr 3 3 odd 1 [CH]([CH3])([CH3])O
Iva nsu pep 9 4 00233 1,2 A2dm_2*N_2*C isovaline (a-methyl-aminobutyric acid)
-> D-Iva 5 2 anddd 1 [CH3][CH2][C]([CH3])(N)[C](=O)O
-> L-Iva 4 2 anddd 1 [CH3][CH2][C]([CH3])(N)[C](=O)O
iVl mva* lip 19 19 02133 1 *OCCCC/5C/3=O isovaleric acid
-> iVl 19 19 adddd 1 [CH3][CH]([CH3])[CH2][C](=O)O
iYer oct* ald 9 9 11201313 1 ?2d12m_4*1C^RC/2O*2 3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B)
-> a-iYerp 6 6 oodxddod 1 [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
-> b-iYerp 3 3 oodxddod 1 [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1
Jal nsu* lip 68 65 0222222222122223 1 *1OCCCCCCCCCCC^SCCCCC/13O*11/3=O jalapinolic acid (11S-hydroxy-hexadecanoic acid)
-> Jal 68 65 adddddddddoddddd 1 [CH3][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Kaempferol nsu* 272 272 0000010100011011 3,5,7,54 @kaempferol~ 3,5,7,4'-tetrahydroxyflavone (atom 1 is O)
-> Kaempferol 272 272 .DOxODODDDDDDODD 1 O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O
Kdn non* ket 83 83 002111112 2 A?d21122h ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Kdnp 52 52 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> b-Kdnp 25 25 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-Kdn? 4 4 a?do??ooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Kdnp 1 1 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> ?-Kdn? 1 1 a?do??ooo 3 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2][C](=O)[C](=O)(O)
Kdo oct* ket 4603 3196 00211112 2 A?d1122h ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid)
-> a-Kdop 3233 1971 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-Kdo? 653 639 a?do??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][C](=O)[C](=O)(O)
-> a-Kdo? 303 260 a?do??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-Kdop 277 209 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> b-Kdop 95 88 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-Kdo? 28 15 a?do??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Kdof 9 9 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> b-Kdof 4 4 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O)
-> a-Kdof 1 1 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
Kdo-ol oct* ol 13 13 01211212 2 Axd1122h 3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers)
-> Kdo-ol 13 13 aodooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][CH](O)[C](=O)(O)
Kdo8N oct* ket 24 24 00211112 2 A?d1122h_8*N 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid
-> a-Kdop8N 20 20 aodoodon 1 [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> a-Kdo?8N 2 2 a?do??on 2 [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [CH2](N)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-Kdop8N 1 1 aodoodon 1 [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> ?-Kdo?8N 1 1 a?do??on 3 [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](N)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](N)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][C](=O)[C](=O)(O)
Ko oct* ket 188 188 00111112 2 A?11122h ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid)
-> a-Kop 175 175 aoooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)
-> ?-Kop 6 6 aoooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O)
-> a-Ko? 5 5 a?oo??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)
-> ?-Ko? 2 2 a?oo??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C](=O)[C](=O)(O)
Lac nsu lip 253 249 013 1,2 *1OCC^XO*2/4C/3=O lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac
-> R-Lac 99 98 aod 1 [CH3][C@@H](O)[C](=O)O
-> S-Lac 89 88 aod 1 [CH3][C@H](O)[C](=O)O
-> ?-Lac 65 63 aod 1 [CH3][CH](O)[C](=O)O
Lacceroic mva* lip 1 1 02222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O lacceroic acid (dotriacontanoic acid)
-> Lacceroic 1 1 addddddddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Lau mva* lip 626 503 022222222223 1 *OCCCCCCCCCCCC/3=O lauric acid (dodecanoic acid)
-> Lau 626 503 addddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
LD3,9dtalNon5N7N-ulosonic non* ket 3 3 002111113 2 A?d11121m_5*N_7*N 4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic
-> ?-LD3,9dtalNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> a-LD3,9dtalNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> b-LD3,9dtalNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)
LDglcHep hep* ald 4 4 1111112 1 ?21221h L-glycero-D-gluco-heptose
-> ?-LDglcHep? 2 2 ?oo??oo 3 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-LDglcHepp 2 2 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
LDglcOct-3-ulo oct* ket 1 1 21011112 3 h2?1221h L-glycero-D-gluco-3-octulose (3-8 pyranose cycle)
-> a-LDglcOctp-3-ulo 1 1 oooooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[C@@H](O)[CH2](O)
LDHEP hep* sug 0 0 1 QQQQ21Q superclass: LD-heptose
LDHep hep* sug 4 3 1,2 alias: LD-heptose
-> a-LDHepp 4 3 ??????? 1
LDidoHep hep* ald 5 5 1111112 1 ?12121h L-glycero-D-ido-heptose
-> a-LDidoHepp 5 5 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
LDmanHep hep* ald 6204 2440 1111112 1 ?11221h L-glycero-D-manno-heptose
-> a-LDmanHepp 6030 2317 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-LDmanHepp 74 43 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> a-LDmanHep? 49 31 ?oo??oo 2 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-LDmanHep? 32 30 ?oo??oo 3 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> b-LDmanHepp 19 19 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
LDmanHep-ol hep* ol 0 0 2111112 1 h11221h L-glycero-D-manno-heptitol
Leg non* ket 102 101 002111113 2 A?d21122m_5*N_7*N legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Legp 73 72 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> b-Legp 13 13 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-Leg? 5 5 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Legp 5 5 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> ?-Leg? 4 4 a?don?nod 2 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O)
-> a-Leg? 2 2 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
Leg8N non* ket 1 1 002111113 2 A?d21122m_5*N_7*N_8*N 8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic)
-> ?-Leg?8N 1 1 a?don?nnd 2 [CH3][C@@H](N)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@@H](N)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O)
Leu nsu pep 25 21 012133 1,2 A2ddm_2*N_4*C leucine
-> ?-Leu 13 13 andddd 1 [CH3][CH]([CH3])[CH2][CH](N)[C](=O)O
-> L-Leu 8 6 andddd 1 [CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O
-> D-Leu 4 2 andddd 1 [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O
Lig mva* lip 40 40 022222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O lignoceric acid (tetracosanoic acid)
-> Lig 40 40 addddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Lin mva* lip 39 27 022222221121122223 1 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/ linoleic acid (cis,cis-9,12-octadecadienoic acid)
-> Lin 39 27 adddddddDDdDDddddd 1 [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Lincose1SMe6N non* ald 0 0 111111133 6 a211222m_1*SC_6*N 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide)
LIP nsu* lip 1460 837 1 A superclass: lipid residue
-> LIP 1460 837 <ANY> 1
LL3,9dglcNon5N7N-ulosonic non* ket 1 1 002111113 2 A?d12111m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid
-> ?-LL3,9dglcNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)
LLmanHep hep* ald 57 12 1111112 1 ?22111h L-glycero-L-manno-heptose
-> a-LLmanHepp 57 12 oooodoo 1 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
Luteolin nsu* 69 69 0010010100010011 5,7,53,54 @luteolin~ 5,7,3',4'-tetrahydroxyflavone (atom 1 is O)
-> Luteolin 69 69 .DDxODODDDDDOODD 1 O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=C[C](O)=[C](O)C=C3
Lys nsu pep 216 174 012222 1,2,6 A2dddh_2*N_6*N lysine
-> L-Lys 161 134 andddn 1 [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O
-> ?-Lys 51 39 andddn 1 [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O
-> D-Lys 4 1 andddn 1 [CH2](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O
Lyx pen ald 24 20 11112 1 ?112h lyxose
-> a-D-Lyxp 11 10 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Lyxp 8 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-L-Lyxp 4 4 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-L-Lyxp 1 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
Lyx-ol pen ol 8 8 21112 1 h112h lyxitol
-> D-Lyx-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)
Lyx3CHm hex ald 1 1 110122 1 ?152h_3*CO 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose)
-> ?-L-Lyx?3CHm 1 1 ?oo??o 3 [CH2](O1)[C@H](O)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@]([CH2]O)(O)[C@@H](O)[CH]=O
LyxN2CMe-onic hex opn 0 0 001123 1 A512h_2*N_2*C 2-amino-2-deoxy-2-C-methyllyxonic acid
Mal nsu* 123 122 020 1,3 *OCCCO*/5=O/3=O malonic acid (HOOC-CH2-COOH)
-> Mal 123 122 ada 1 [C](=O)(O)[CH2][C](=O)(O)
Man hex ald 26710 9514 111112 1 ?1122h mannose
-> a-D-Manp 20068 5243 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Manp 4327 3002 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-?-Manp 753 238 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Manp 607 387 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> a-?-Man? 238 54 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Man? 177 176 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> b-?-Manp 144 118 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> a-D-Man? 127 83 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
-> a-L-Manp 96 89 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-?-Manp 49 41 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> ?-?-Man? 33 18 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1
-> b-?-Man? 29 19 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Man? 19 19 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> a-L-Man? 15 3 ?oo??o 2 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-D-Manf 10 6 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> b-L-Manp 8 8 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> a-D-Manf 4 4 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Man? 3 3 ?oo??o 3 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> ?-L-Manp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> a-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
Man-ol hex ol 175 169 211112 1 h1122h mannitol
-> D-Man-ol 144 140 oooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)
-> ?-Man-ol 29 27 oooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> L-Man-ol 2 2 oooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)
Man-onic hex opn 16 16 011112 1 A1122h mannonic acid
-> D-Man-onic 16 16 aooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O
Man1N hex ald 34 34 111112 1 ?1122h_1*N 1-amino-1-deoxymannose
-> a-D-Manp1N 15 15 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1
-> ?-D-Manp1N 12 12 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1
-> b-?-Manp1N 3 3 nooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)1
-> b-D-Manp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1
-> b-D-Man?1N 1 1 noo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](N)1
Man3CMe hep ald 4 3 1101123 1 ?1522h_3*C 3-C-methylmannose
-> a-D-Manp3CMe 4 3 oooodod 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@@H](O)1
Man3N hex ald 2 2 111112 1 ?1122h_3*N 3-amino-3-deoxymannose
-> a-D-Manp3N 2 2 oonodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@@H](O)1
Man4N hex ald 6 4 111112 1 ?1122h_4*N 4-amino-4-deoxymannose
-> a-D-Manp4N 6 4 ooondo 1 [CH2](O)[C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1
ManA hex ald 114 76 111110 1 ?1122A mannuronic acid
-> b-D-ManpA 106 70 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-D-ManpA 4 2 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> ?-D-Man?A 1 1 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> a-D-ManpA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Man?A 1 1 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> ?-L-ManpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
ManN hex ald 442 337 111112 1 ?1122h_2*N 2-amino-2-deoxymannose
-> b-D-ManpN 287 232 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> a-D-ManpN 110 81 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1
-> b-?-ManpN 28 7 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-ManpN 16 16 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1
-> ?-?-ManpN 1 1 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1
ManN3N hex ald 0 0 111112 1 ?1122h_2*N_3*N 2,3-diamino-2,3-dideoxymannose
ManN3NA hex ald 221 154 111110 1 ?1122A_2*N_3*N 2,3-diamino-2,3-dideoxymannuronic acid
-> b-D-ManpN3NA 217 150 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1
-> a-D-ManpN3NA 2 2 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1
-> ?-D-ManpN3NA 1 1 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1
-> ?-?-ManpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1
ManNA hex ald 187 162 111110 1 ?1122A_2*N 2-amino-2-deoxymannuronic acid
-> b-D-ManpNA 176 153 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> ?-D-ManpNA 4 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1
-> a-D-ManpNA 3 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1
-> b-D-Man?NA 2 2 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](N)[C@H](O)1
-> ?-?-ManpNA 2 1 onooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1
Mar mva* lip 38 24 02222222222222223 1 *OCCCCCCCCCCCCCCCCC/3=O margaric acid (heptadecanoic acid)
-> Mar 38 24 adddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
mCoum nsu* 3 3 010111110 9 *9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic)
-> mCoum 3 3 DDODDDDDa 1 [CH]1=[CH][CH]=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O
Me mva* alk 6490 3689 3 1 *OC methanol
-> Me 6490 3689 o 1 [CH3]O
Mel mva* lip 1 1 022222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O melissic acid (triacontanoic acid)
-> Mel 1 1 addddddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Menthiafolic nsu 81 57 0012201233 1 @menthiafolic~ menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6
-> S-Menthiafolic 58 37 aDDddoDDdd 1 [CH2]=[CH][C@@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O
-> R-Menthiafolic 16 14 aDDddoDDdd 1 [CH2]=[CH][C@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O
-> ?-Menthiafolic 7 6 aDDddoDDdd 1 [CH2]=[CH][C]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O
Met nsu pep 3 3 01223 1,2 A2dh_2*N_4*SC methionine
-> ?-Met 3 3 andxx 1 [CH2](S[CH3])[CH2][CH](N)[C](=O)O
Mon mva* lip 8 8 0222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O montanic acid (octacosanoic acid)
-> Mon 8 8 addddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
mPmN2 nsu* pep 61 51 0122210 1,7 A2ddd1A_2*N_6*N meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
-> mPmN2 61 51 andddna 1 [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O
mucoIno nsu* ino 0 0 111111 1 112112 muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol)
Mur non* ald 230 198 111112103 1 ?2122h_2*N_3*OC^RCO/4=O/3C 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid)
-> b-Murp 87 63 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1
-> a-Murp 78 78 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1
-> ?-Mur? 30 26 ?nx??odad 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O
-> ?-Murp 24 20 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1
-> b-Mur? 5 5 ?nx??odad 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1
-> Mura 4 4 Anxooodad 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O
-> a-Mur? 2 2 ?nx??odad 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1
Mur-lactam non* ald 18 13 111112103 1 ?2122h_2*N_3*OC^RCO/4=O/3C_2-8 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam)
-> b-Murp-lactam 18 13 onxododad 1 [CH3][C@H]1O[C@H]2[C@H](O)[C@@H]([CH2]O)O[C@@H](O)[C@@H]2N[C]1=O
Mur-ol non* ol 7 7 211112103 1 h2122h_2*N_3*OC^RCO/4=O/3C 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol)
-> Mur-ol 7 7 onxoooxad 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH2](O)
MVA mva* 0 0 1 superclass: any monovalent residue
Myc oct* ald 0 0 11111333 1 ?2122m_3*NC/2C 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose)
Mycolic nsu* lip 65 21 01122222222222222322222222222223 1 *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O corynomycolic acid (C32)
-> Mycolic 65 21 adoddddddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O
myoIno nsu* ino 550 547 111111 1 111212 myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
-> myoIno 550 547 oooooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
myoIno1N3N nsu* ino 5 5 111111 1 111212_1*N_3*N 1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine)
-> myoIno1N3N 5 5 nonooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](N)[C@H](O)[C@H](N)1
myoIno2N nsu* ino 2 2 111111 1 111212_2*N 2-deoxy-2-amino-myo-inositol
-> myoIno2N 2 2 onoooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
Myr mva* lip 592 483 02222222222223 1 *OCCCCCCCCCCCCCC/3=O myristic acid (tetradecanoic acid)
-> Myr 592 483 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Myricetin nsu* 44 44 0000010100010001 3,5,7,53,54,55 @myricetin~ 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O)
-> Myricetin 44 44 .DOxODODDDDDOOOD 1 O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O
neoIno nsu* ino 0 0 111111 1 111222 neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol)
Ner mva* lip 9 9 022222222222221122222223 1 *OCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O nervonic acid (cis-15-tetracosenoic acid)
-> Ner 9 9 adddddddddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Neu non* ket 1110 815 002111112 2 A?d21122h_5*N neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Neup 1062 772 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> a-Neu? 18 14 a?don?ooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-Neup 14 13 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> b-Neup 11 11 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Neu? 4 4 a?don?ooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O)
-> b-Neu? 1 1 a?don?ooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
NFo mva* 1 1 0 1 *NC=O formamide (used e.g. in NFo(1-6)aDGalpA)
-> NFo 1 1 n 1 [CH](=O)N
NH2 mva* 310 213 0 1 *N ammonia
-> NH2 310 213 n 1 [1NH3]
Nle nsu pep 0 0 012223 1,2 A2dddm_2*N norleucine
Nn mva* alk 15 15 222222223 1 *OCCCCCCCCC nonanol
-> Nn 15 15 odddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Nno mva* lip 9 6 022222223 1 *OCCCCCCCCC/3=O pelargonic acid (nonanoic acid)
-> Nno 9 6 adddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
NON non* sug 0 0 1 QQQQQQQQQ superclass: nonose
Non non sug 0 0 1,2 alias: nonose
nucA nsu* 58 45 1111210001 3 a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O adenosine (A, bDRibf + 6-aminopurine)
-> nucA 58 45 xoodoDDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1
nucC nsu* 64 54 111120011 3 a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one)
-> nucC 64 54 xoodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1
nucdA nsu* 14 7 1211210001 3 ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O deoxyadenosine (dA, bD2dRibf + 6-aminopurine)
-> nucdA 14 7 xdodoDDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1
nucdC nsu* 14 6 121120011 3 ad22h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O deoxycytidine (dC, bD2dRibf + 4-amino-1H-pyrimidine-2-one)
-> nucdC 14 6 xdodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1
nucdG nsu* 21 14 1211200001 3 ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine)
-> nucdG 21 14 xdodoNDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1
nucdT nsu* 84 59 1211200013 3 ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O deoxythymidine (dT, bD2dRibf + 5-methyluracil)
-> nucdT 84 59 xdodoNNDDd 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1
nucdU nsu* 3 3 121120011 3 ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine)
-> nucdU 3 3 xdodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1
nucG nsu* 66 56 1111200001 3 a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O guanosine (G, bDRibf + 2-amino-6-hydroxypurine)
-> nucG 66 56 xoodoNDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1
nucT nsu* 31 21 1111200013 3 a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O thymidine (T, bDRibf + 5-methyluracil)
-> nucT 31 21 xoodoNNDDd 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1
nucU nsu* 140 134 111120011 3 a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine)
-> nucU 140 134 xoodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1
Nva nsu pep 0 0 01223 1,2 A2ddm_2*N norvaline
Oc mva* alk 29 29 22222223 1 *OCCCCCCCC octanol
-> Oc 29 29 oddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Oco mva* lip 79 60 02222223 1 *OCCCCCCCC/3=O octanoic acid
-> Oco 79 60 addddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
oCoum nsu* 5 5 001111110 9 *9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic)
-> oCoum 5 5 DODDDDDDa 1 [CH]1=[CH][CH]=[CH][C](O)=[C]1/[CH]=[CH]/[C](=O)O
Oct oct sug 0 0 1,2 alias: octose
OCT oct* sug 0 0 1 QQQQQQQQ superclass: octose
Ole mva* lip 119 99 022222221122222223 1 *OCCCCCCCCC=^ZCCCCCCCCC/3=O oleic acid (cis-9-octadecenoic acid)
-> Ole 119 99 adddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Oleanolic nsu* 419 419 221012201021002201202233333033 3,28 @oleanolic~ oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid)
-> Oleanolic 419 419 ddoddddddddDDddddddddddddddadd 1 [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21
Oli hex ald 388 267 121113 1 ?d122m 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
-> b-D-Olip 314 211 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
-> b-?-Olip 39 22 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@H](O)1
-> a-L-Olip 20 19 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1
-> a-D-Olip 11 11 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1
-> ?-D-Oli? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O
-> a-?-Olip 1 1 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1
-> ?-D-Olip 1 1 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1
Oli3N hex ald 13 7 121113 1 ?d121m_3*N 3-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L)
-> b-D-Olip3N 7 4 odnodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[CH2][C@H](O)1
-> b-L-Olip3N 6 3 odnodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[CH2][C@@H](O)1
Oli4N hex ald 2 2 121113 1 ?d122m_4*N 4-amino-2,4,6-trideoxy-arabino-hexose
-> a-D-Olip4N 2 2 odondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@H](O)1
Orn nsu pep 5 4 01222 1,2,5 A2ddh_2*N_5*N ornithine
-> L-Orn 3 3 anddn 1 [CH2](N)[CH2][CH2][C@H](N)[C](=O)O
-> D-Orn 2 1 anddn 1 [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O
Ors nsu* 49 38 00101003 7 @orsellinic~ 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7
-> Ors 49 38 DODODDad 1 [C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O
P nsu* 11681 6345 0 0 *OPO*/3O/3=O phosphoric acid
-> P 11681 6345 a 1 [1P](O)(O)(O)=O
Pam mva* lip 644 541 0222222222222223 1 *OCCCCCCCCCCCCCCCC/3=O palmitic acid (hexadecanoic acid)
-> Pam 644 541 addddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Par hex* ald 72 67 112113 1 ?2d22m 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll
-> a-Parp 44 39 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1
-> b-Parf 11 11 ooddod 1 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1
-> b-Parp 9 9 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1
-> a-Parf 3 3 ooddod 1 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1
-> ?-Par? 2 2 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[CH](O)1
-> a-Par? 2 2 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1
-> ?-Parp 1 1 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1
Pau4CHe oct ald 23 23 12101313 1 ?d112m_4*1CC/2O*2 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown)
-> a-L-Paup4CHe 23 23 odooddod 1 [CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O
pCoum nsu* 309 263 011011110 9 *9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic)
-> pCoum 309 263 DDDODDDDa 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O
Pe mva* alk 2 2 22223 1 *OCCCCC pentanol
-> Pe 2 2 odddd 1 [CH3][CH2][CH2][CH2][CH2]O
Pen pen sug 0 0 1,2 alias: pentose
PEN pen* sug 0 0 1 QQQQQ superclass: pentose
PEP nsu* pep 105 55 1 AC_2*N superclass: aminoacid
-> PEP 105 55 <ANY> 1
Ph mva* 64 61 011111 1 *O(CC^ZCC^ZCC^Z$3) phenol
-> Ph 64 61 ODDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1(O)
phCer-ol nsu* 1 1 222222222222222221212222112333 1 @phthioceranol phthioceranol
-> phCer-ol 1 1 oddddddddddddddddododddddodddo 1 [CH3][CH2][CH]([CH3])[CH](O[CH3])[CH2][CH2][CH2][CH2][CH](O)[CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Phe nsu pep 79 75 012011111 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3) phenylalanine
-> D-Phe 43 43 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O
-> ?-Phe 25 21 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O
-> L-Phe 11 11 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O
PhNO2 mva* 5 5 011011 1 *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O @paranitrolhenol~
-> PhNO2 5 5 ODDxDD 1 [CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O)
phSph nsu* sph 22 22 1 *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol)
-> phSph 22 22 <ANY> 1
phSphC16 nsu* sph 1 1 2111222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCC/6O*4/5O*3/4N*2 hexadecaphytosphingosine
-> phSphC16 1 1 onoodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O
phSphC18 nsu* sph 209 209 211122222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 phytosphingosine
-> phSphC18 209 209 onoodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O
phSphC20 nsu* sph 14 14 21112222222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 icosaphytosphingosine
-> phSphC20 14 14 onoodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O
phSphC22 nsu* sph 0 0 2111222222222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 phytosphingosine C22
Phthi mva* lip 12 3 001121222222222222222223333 1 *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid)
-> Phthi 12 3 aDDdddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O
Phyt mva* alk 85 54 22122212221222133333 1 *OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C phytanol (3,7,11,15-tetramethyl-hexadecanol)
-> Phyt 85 54 oddddddddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O)
Ply nsu pep 0 0 012222011213 1,2 A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine)
PmN2 nsu* pep 34 24 0122210 1,7 A2ddd2A_2*N_6*N diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
-> PmN2 34 24 andddna 1 [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O
Polygalacic nsu* 68 68 211012201021002101202223333033 2,3,16,23,28 @polygalacic~ polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png
-> Polygalacic 68 68 dooddddddddDDddoddddddoddddadd 1 [CH2]1[C@H](O)[C@H](O)[C@]([CH2](O))([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][C@@H](O)[C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21
Pp mva* 82 43 023 1 *OCCC/3=O propanoic acid
-> Pp 82 43 add 1 [CH3][CH2][C](=O)O
Pr mva* alk 63 63 223 1 *OCCC propanol
-> Pr 63 63 odd 1 [CH3][CH2][CH2]O
Prcat nsu* 15 13 0100110 7 *7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O 3,4-dihydroxybenzoic acid (protocatechuic acid)
-> Prcat 15 13 DDOODDa 1 [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[C](=O)O
Pro nsu pep 98 51 01222 1 A2ddh_2-5*N* proline
-> ?-Pro 82 40 anddx 1 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O)
-> L-Pro 11 6 anddx 1 [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O)
-> D-Pro 5 5 anddx 1 [CH2]1[CH2][CH2][C@@H](N1)[C](=O)(O)
Pro-5-oxo nsu 0 0 01220 1 AxddA_2-5*N* 5-oxoprolin (pyroglutamic acid, pidolic acid)
Protopanaxadiol20s nsu* 76 76 221012201021102213303221033333 3,12,20 @20S-protopanaxadiol~ 20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png
-> Protopanaxadiol20s 76 76 ddoddddddddodddddddodddDDddddd 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
Protopanaxatriol20s nsu* 38 38 221011201021102213303221033333 3,6,12,20 @20S-protopanaxatriol~ 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol)
-> Protopanaxatriol20s 38 38 ddoddodddddodddddddodddDDddddd 1 O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O
Pse non* ket 221 211 002111113 2 A?d22111m_5*N_7*N pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic)
-> b-Psep 107 103 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> a-Psep 65 63 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> ?-Psep 18 18 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)
-> ?-Pse? 15 15 a?don?nod 2 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O)
-> a-Pse? 9 7 a?don?nod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
-> b-Pse? 7 5 a?don?nod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
Pse8N non* ket 2 2 002111113 2 A?d22111m_5*N_7*N_8*N 8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic)
-> b-Psep8N 1 1 aodondnnd 1 [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)
-> a-Psep8N 1 1 aodondnnd 1 [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)
Psi hex ket 1 1 201112 2 h?222h psicose (ribo-hex-2-ulose)
-> a-D-Psip 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@](O)1[CH2](O)
Psyllic mva* lip 0 0 022222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O psyllic acid (tritriacontanoic acid)
PurC hex* ald 1 1 112212 1 ?2dd2h_2*N_6*N 2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C)
-> a-PurCp 1 1 ondddn 1 [CH2](N)[C@@H](O1)[CH2][CH2][C@@H](N)[C@@H](O)1
Pyr nsu 614 559 003 2 *OC^XO*/3CO/6=O/3C pyruvic acetal (2-oxopropanoic acid acetal)
-> ?-Pyr 268 234 aAd 1 [CH3][C](O)(O)[C](=O)O
-> R-Pyr 175 161 aAd 1 [CH3][C](O)(O)[C](=O)O
-> S-Pyr 171 164 aAd 1 [CH3][C](O)(O)[C](=O)O
Quercetin nsu* 286 285 0000010100010011 3,5,7,53,54 @quercetin~ 3,5,7,3',4'-pentahydroxyflavone
-> Quercetin 286 285 .DOxODODDDDDOODD 1 O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O
Qui hex ald 235 208 111113 1 ?2122m 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose)
-> b-D-Quip 204 177 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-L-Quip 14 14 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-D-Qui? 7 7 ?oo??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> a-D-Quip 5 5 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Quip 3 3 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> b-D-Qui? 1 1 ?oo??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Quip 1 1 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
Qui-ol hex ol 0 0 211113 1 h2122m 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol
Qui1N4N hex ald 1 1 111113 1 ?2122m_1*N_4*N 1,4-diamino-1,4,6-trideoxyglucopyranose
-> b-D-Quip1N4N 1 1 noondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1
Qui3N hex ald 213 193 111113 1 ?2122m_3*N 3-amino-3,6-dideoxyglucose
-> b-D-Quip3N 142 129 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1
-> a-D-Quip3N 45 45 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
-> b-L-Quip3N 16 9 oonodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1
-> b-D-Qui?3N 2 2 ?on??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)1
-> b-?-Quip3N 2 2 oonodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1
-> ?-D-Qui?3N 2 2 ?on??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH]=O
-> ?-D-Quip3N 2 2 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1
-> a-L-Quip3N 1 1 oonodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1
-> a-?-Quip3N 1 1 oonodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1
Qui3N-ol hex ol 4 4 211113 1 h2122m_3*N 3-amino-3,6-dideoxyglucitol
-> D-Qui3N-ol 4 4 oonood 1 [CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH2](O)
Qui4N hex ald 236 232 111113 1 ?2122m_4*N 4-amino-4,6-dideoxyglucose (viosamine if D)
-> b-D-Quip4N 181 178 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Quip4N 37 36 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Quip4N 8 8 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-Qui?4N 4 4 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Quip4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Quip4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Qui?4N 1 1 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Qui?4N 1 1 ?oon?d 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)[CH]=O
Qui4N-ol hex ol 1 1 211113 1 h2122m_4*N 4-amino-4,6-dideoxyglucitol
-> D-Qui4N-ol 1 1 ooonod 1 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)
QuiN hex ald 530 476 111113 1 ?2122m_2*N 2-amino-2,6-dideoxyglucose
-> b-D-QuipN 259 254 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-L-QuipN 125 87 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-QuipN 111 103 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-QuipN 16 13 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1
-> b-L-QuipN 9 9 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-D-Qui?N 6 6 ?no??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O
-> ?-?-QuipN 2 2 onoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1
-> b-?-QuipN 2 2 onoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
QuiN-ol hex ol 3 3 211113 1 h2122m_2*N 2-amino-2,6-dideoxyglucitol
-> D-QuiN-ol 3 3 onoood 1 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)
QuiN1N4N hex ald 3 3 111113 1 ?2122m_1*N_2*N_4*N 1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans)
-> b-D-QuipN1N4N 2 2 nnondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](N)1
-> a-D-QuipN1N4N 1 1 nnondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1
QuiN3N hex ald 2 2 111113 1 ?2122m_2*N_3*N 2,3-diamino-2,3,6-trideoxyglucose
-> b-D-QuipN3N 2 2 onnodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1
QuiN4N hex ald 316 308 111113 1 ?2122m_2*N_4*N 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine)
-> b-D-QuipN4N 211 206 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-QuipN4N 86 83 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-QuipN4N 7 7 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1
-> ?-D-Qui?N4N 5 5 ?non?d 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH]=O
-> a-D-Qui?N4N 3 3 ?non?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-?-QuipN4N 2 2 onondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[CH](O)1
-> a-?-QuipN4N 1 1 onondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1
-> a-L-QuipN4N 1 1 onondd 1 [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1
QuiN4N-ol hex ol 2 2 211113 1 h2122m_2*N_4*N 2,4-diamino-2,4,6-trideoxyglucitol
-> D-QuiN4N-ol 2 2 ononod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O)
Rha hex ald 11757 7339 111113 1 ?1122m 6-deoxymannose (rhamnose)
-> a-L-Rhap 9687 5946 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Rhap 690 296 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-L-Rhap 613 553 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-Rhap 176 126 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> ?-?-Rhap 175 78 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> b-D-Rhap 128 107 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-?-Rhap 116 69 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-L-Rha? 81 81 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-L-Rha? 33 32 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Rhap 19 15 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Rha? 17 14 ?oo??d 6 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> b-L-Rha? 4 4 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Rha? 4 4 ?oo??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O
-> L-Rhaa 4 4 Aooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Rhap 2 2 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> b-L-Rhaf 1 1 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> a-D-Rha? 1 1 ?oo??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
Rha-ol hex ol 44 44 211113 1 h1122m 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?)
-> L-Rha-ol 33 33 oooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> ?-Rha-ol 8 8 oooood 2 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> D-Rha-ol 3 3 oooood 1 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)
Rha1N-ol hex ol 5 5 211113 1 h1122m_1*N 1-amino-1,6-deoxy-D-mannitol
-> L-Rha1N-ol 5 5 nooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](N)
Rha3CMe hep ald 10 7 1101133 1 ?1522m_3*C 3-C-methylrhamnose (evalose)
-> b-D-Rhap3CMe 5 3 ooooddd 1 [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1
-> a-L-Rhap3CMe 3 3 ooooddd 1 [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1
-> b-?-Rhap3CMe 2 1 ooooddd 2 [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@@H](O)1
Rha3CMe4N hep ald 2 2 1101133 1 ?1522m_3*C_4*N 3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated)
-> a-L-Rhap3CMe4N 1 1 ooonddd 1 [CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1
-> ?-L-Rhap3CMe4N 1 1 ooonddd 1 [CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[CH](O)1
Rha3N hex ald 13 13 111113 1 ?1122m_3*N 3-amino-3,6-dideoxymannose (mycosamine if D)
-> b-D-Rhap3N 13 13 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1
Rha4N hex ald 478 218 111113 1 ?1122m_4*N 4-amino-4,6-dideoxymannose (perosamine if D)
-> a-D-Rhap4N 425 179 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Rhap4N 19 19 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1
-> a-L-Rhap4N 16 12 ooondd 1 [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Rha?4N 10 4 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1
-> a-?-Rhap4N 7 3 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Rhap4N 1 1 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[CH](O)1
RhaN hex ald 15 14 111113 1 ?1122m_2*N 2-amino-2,6-dideoxymannose
-> a-L-RhapN 8 8 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1
-> b-L-RhapN 3 3 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
-> a-D-RhapN 3 2 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1
-> ?-L-Rha?N 1 1 ?no??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](N)[CH]=O
RhaN3N hex ald 22 22 111113 1 ?1122m_2*N_3*N 2,3-diamino-2,3,6-trideoxymannose
-> b-L-RhapN3N 20 20 onnodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1
-> ?-L-RhapN3N 1 1 onnodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1
-> b-D-RhapN3N 1 1 onnodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1
RhaN4N hex ald 3 3 111113 1 ?1122m_2*N_4*N 2,4-diamino-2,4,6-trideoxymannose
-> a-D-Rha?N4N 1 1 ?non?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1
-> a-D-RhapN4N 1 1 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1
-> b-D-RhapN4N 1 1 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1
Rho hex* ald 49 34 122113 1 ?dd21m 2,3,6-trideoxy-L-threo-hexose (rhodinose)
-> a-Rhop 47 32 oddodd 1 [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1
-> b-Rhop 2 2 oddodd 1 [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1
Rhon oct ald 31 26 12111333 1 ?d112m_3*NC/2C 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine)
-> a-L-Rhonp 29 24 odnodddd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1
-> ?-D-Rhonp 1 1 odnodddd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1
-> a-D-Rhonp 1 1 odnodddd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1
Rib pen ald 429 367 11112 1 ?222h ribose
-> b-D-Ribf 298 242 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Ribf 64 61 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Ribp 45 43 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Rib? 5 5 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-?-Ribf 5 5 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)1
-> b-?-Ribf 4 4 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-D-Ribf 4 4 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1
-> b-?-Ribp 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Ribf 1 1 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[CH](O)1
-> ?-D-Ribp 1 1 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1
Rib-ol pen ol 461 390 21112 1 h222h ribitol
-> D-Rib-ol 312 263 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> ?-Rib-ol 149 127 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O)
RibA pen ald 3 3 11110 1 ?222A riburonic acid
-> a-D-RibfA 2 2 oooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-RibfA 1 1 oooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1
ribHex-3-ulo hex ald 3 3 110112 1 ?2U22h ribo-hexos-3-ulose
-> b-D-ribHexp-3-ulo 2 2 ooxodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@H](O)1
-> b-D-ribHex?-3-ulo 1 1 ?ox??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C](=O)[C@@H](O)[C@H](O)1
ribHexNA-3-ulo hex ald 1 1 110110 1 ?2U22A_2*N 2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid
-> a-D-ribHexpNA-3-ulo 1 1 onxoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](N)[C@@H](O)1
Ricn nsu* lip 0 0 022222221121222223 1 *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid)
RR3HO3MePro-5-oxo nsu* 3 3 010203 1 A26dA_2-5*N*_3*C (2R,3R)-3-hydroxy-3-methyl-5-oxoproline
-> RR3HO3MePro-5-oxo 3 3 anodNd 1 [C](=O)1[CH2][C@@]([CH3])(O)[C@@H](N1)[C](=O)(O)
RRCetLys nsu* pep 0 0 012222013 1,2,7 A2dddh_2*N_6*NC^RCO/4=O/3C (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
RRDhpa nsu* lip 2 2 01213 1 *1OC^RCC^RCC/4O*2/6O*4/3=O 2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
-> RRDhpa 2 2 aodod 1 [CH3][C@@H](O)[CH2][C@@H](O)[C](=O)O
RRSphnC16 nsu* sph 0 0 2112222222222223 1 *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*2 RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol)
RRSphnC18 nsu* sph 4 4 211222222222222223 1 *1OCC^RC^RCCCCCCCCCCCCCCC/5O*3/4N*2 RR-sphinganine (D-threo-2-amino-1,3-octadecanediol)
-> RRSphnC18 4 4 onoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](N)[CH2]O
RRSphnC20 nsu* sph 1 1 21122222222222222223 1 *1OCC^RC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 RR-icosasphinganine (D-threo-2-amino-1,3-icosanediol)
-> RRSphnC20 1 1 onoddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](N)[CH2]O
RRSphnC22 nsu* sph 0 0 2112222222222222222223 1 *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 RR-sphinganine C22
RSCetLys nsu* pep 5 5 012222013 1,2,7 A2dddh_2*N_6*NC^RCO/4=O/3C (2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
-> RSCetLys 5 5 andddnaxd 1 [CH2](N)[CH2][CH2][CH2][C@@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O
Rul pen ket 0 0 20112 2 h?22h erythro-pent-2-ulose (ribulose)
S6Fuc hex ald 3 3 111112 1 ?2112m_6*SO/2=O/2=O 6-sulphofucose (with C-S bond)
-> b-D-S6Fucp 3 3 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
S6Qui hex ald 13 13 111112 1 ?2122m_6*SO/2=O/2=O 6-sulphoquinovose (with C-S bond)
-> a-D-S6Quip 8 8 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-D-S6Qui? 3 3 ?oo??x 2 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](S(=O)(=O)O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-S6Quip 2 2 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
S nsu* 716 412 0 0 *OSO*/3=O/3=O sulfuric acid
-> S 716 412 a 1 [1S](O)(O)(=O)=O
Sal nsu* 24 24 0011110 7 *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O 2-hydroxybenzoic acid (salicylic acid)
-> Sal 24 24 DODDDDa 1 [CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O
scylloIno nsu* ino 3 3 111111 1 121212 scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq]
-> scylloIno 3 3 oooooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
Sec nsu pep 0 0 012 1,2 A2h_2*N_3*Se selenocysteine
Sed hep ket 10 7 2011112 2 h?1222h altro-hept-2-ulose (sedoheptulose)
-> b-D-Sedf 9 6 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)
-> ?-D-Sed? 1 1 o?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O)
Ser nsu pep 277 206 012 1,2 A2h_2*N serine
-> ?-Ser 176 129 ano 1 [CH2](O)[CH](N)[C](=O)O
-> L-Ser 92 70 ano 1 [CH2](O)[C@H](N)[C](=O)O
-> D-Ser 9 7 ano 1 [CH2](O)[C@@H](N)[C](=O)O
Shewanellose non* ald 7 7 111013200 1 ?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3 2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose
-> b-Shewanellosef 4 4 onododdon 1 [CH3][C@@H](O)[C@]([CH2][C](=O)[C](=O)N)(O1)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1
-> b-Shewanellosep 3 3 onoodddon 1 [CH3][C@@H](O1)[C@]([CH2][C](=O)[C](=O)N)(O)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1
Sin nsu* 79 67 01000111033 9 *9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic)
-> Sin 79 67 DDxOxDDDadd 1 [CH]1=[C](O[CH3])[C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O
Solanidine nsu* 20 20 221201211022012113313122123 3 @solanidine~ solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif
-> Solanidine 20 20 ddodDDddddddddddddddddddddd 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1
Sor hex ket 4 4 201112 2 h?212h sorbose (xylo-hex-2-ulose)
-> a-L-Sorf 3 3 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)
-> b-D-Sorp 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O)
SoyasapogenolA nsu* 53 53 221012201021002201201132333333 3,21,22,24 @soyasapogenol_A~ soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol)
-> SoyasapogenolA 53 53 ddoddddddddDDdddddddoododddddd 1 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)[CH2]O)O
SoyasapogenolB nsu* 80 80 221012201021002201202132333333 3,22,24 @soyasapogenol_B~ soyasapogenol B (olean-12-en-3b,22b,24-triol)
-> SoyasapogenolB 80 80 ddoddddddddDDddddddddododddddd 1 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)[CH2]O)O
Sph nsu* sph 36 36 1 *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine)
-> Sph 36 36 <ANY> 1
SPH nsu* lip 6 6 1 @SPHINGOID superclass: sphyngoid
-> SPH 6 6 <ANY> 1
SphC16 nsu* sph 3 3 2111122222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*2 hexadecasphingosine
-> SphC16 3 3 onoDDddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SphC18 nsu* sph 172 171 211112222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2 sphingosine
-> SphC18 172 171 onoDDddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SphC20 nsu* sph 1 1 21111222222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*2 icosasphingosine
-> SphC20 1 1 onoDDddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SphC22 nsu* sph 0 0 2111122222222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*2 sphingosine C22
Sphd nsu* sph 35 35 1 *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 any 4E,8E-sphingadienine
-> Sphd 35 35 <ANY> 1
SphdC18 nsu* sph 5 5 211112211222222223 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2 4E,8E-sphingadienine
-> SphdC18 5 5 onoDDddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O
Sphn nsu* sph 6 6 1 *1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2 any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24)
-> Sphn 6 6 <ANY> 1
Spht nsu* sph 5 5 1 *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 any 4E,8E,10E-sphingatrienine
-> Spht 5 5 <ANY> 1
SR9b1SphdC18 nsu* sph 6 6 211112210222222233 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17
-> SR9b1SphdC18 6 6 onoDDddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SR9b1SphdC19 nsu* sph 112 112 2111122102222222233 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18
-> SR9b1SphdC19 112 112 onoDDddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SRCetLys nsu* pep 9 9 012222013 1,2,7 A1dddh_2*N_6*NC^RCO/4=O/3C (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
-> SRCetLys 9 9 andddnaxd 1 [CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O
SRDhpa nsu* lip 5 5 01213 1 *1OC^SCC^RCC/4O*2/6O*4/3=O 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
-> SRDhpa 5 5 aodod 1 [CH3][C@@H](O)[CH2][C@H](O)[C](=O)O
SRSphnC16 nsu* sph 0 0 2112222222222223 1 *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*2 SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol)
SRSphnC18 nsu* sph 18 18 211222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2 SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol)
-> SRSphnC18 18 18 onoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O
SRSphnC20 nsu* sph 0 0 21122222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol)
SRSphnC22 nsu* sph 0 0 2112222222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 SR-sphinganine C22
SS3,5HOHex nsu* lip 7 7 021213 1 *1OCCC^SCC^SC/7O*5/5O*3/3=O 3S,5S-dihydroxyhexanoic acid
-> SS3,5HOHex 7 7 adodod 1 [CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O
SSCetLys nsu* pep 7 7 012222013 1,2,7 A1dddh_2*N_6*NC^RCO/4=O/3C (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
-> SSCetLys 7 7 andddnaxd 1 [CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O
Ste mva* lip 232 194 022222222222222223 1 *OCCCCCCCCCCCCCCCCCC/3=O stearic acid (octadecanoic acid)
-> Ste 232 194 addddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Steviol nsu* 63 63 22201220102202202303 13,19 @steviol~ steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid)
-> Steviol 63 63 ddddddddddddoddDDdad 1 C[C@@]1([C](O)=O)CCC[C@]2(C)[C@H]1CC[C@]3(C4)[C@@]2([H])CC[C@@](O)(C4=C)C3
Subst1 * 825 734 1 @Subst1 alias: another substituent
-> putrescine (atypical) 28 1 NCCCCN
-> nicotinic acid (atypical) 24 1 O=C(O)C1=CN=CC=C1
-> acacic acid (atypical) 23 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5
-> < untitled 0 > (atypical) 20 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O
-> cis-p-coumaric acid (atypical) 17 1 O=C(O)/C=C\c1ccc(O)cc1
-> hexahydroxydiphenic acid (atypical) 15 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=C(O)C=C2C(O)=O)C(C(O)=O)=C1
-> oleuropein aglycon core (atypical) 15 1 C/C=C1[C@H](CC(O)=O)C(C(OC)=O)=CO[C@H]\1O
-> (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid (atypical) 12 1 CC[C@@H](C)[C@@H](O)C[C@H](O)CC(O)=O
-> sordaricin (atypical) 12 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@@H]4C[C@@]2(C=O)[C@@]3(C(O)=O)C(C(C)C)=C4
-> 2β,23-dihydroxy-acacic acid (atypical) 11 1 C[C@]12C[C@H](O)[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5
-> tyrosol (atypical) 11 1 OCCC1=CC=C(O)C=C1
-> (2R,3S)-3-phenylisoserine (atypical) 10 1 N[C@@H](c1ccccc1)[C@@H](O)C(=O)O
-> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 10 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O
-> (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine (atypical) 9 1 NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO
-> cis-cinnamic acid (atypical) 9 1 O=C(O)/C=C\C1=CC=CC=C1
-> 10-hydroxy-oleuropein aglycon core (atypical) 7 1 COC(=O)/C1=C/O[C@@H](O)/C(=C/CO)C1CC(=O)O
-> 3-(3,4-dihydroxyphenyl)-propionic acid (atypical) 7 1 O=C(O)CCC1=CC=C(O)C(O)=C1
-> 6-hydroxyhexanoic acid (atypical) 7 2 O=C(O)CCCCCO ; C(O)CCCCC(=O)O
-> echinocystic acid (atypical) 7 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> hydroxypyridylhomothreonine (atypical) 7 1 C[C@@H]([C@H](N)C(N)=O)[C@H](O)c1ccc(O)cn1
-> presenegenin (atypical) 7 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5
-> uracil (atypical) 7 3 O=c1cc[nH]c(=O)[nH]1 ; ; O=c1cc[nH]c(=O)[nH]1
-> vanillic acid (atypical) 7 1 COC1=CC(C(O)=O)=CC=C1O
-> 2-methylhexa-2Z,4E-dienoic acid (atypical) 6 1 C/C=C/C=C(/C)\C(=O)O
-> 3-(4-hydroxyphenyl)-propionic acid (atypical) 6 1 O=C(O)CCC1=CC=C(O)C=C1
-> 6E,10E,14Z-20-hydroxy-3S-geranyllinalool (atypical) 6 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C
-> fusicoccin Q aglycon (atypical) 6 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> O-antigen (atypical) 6 0
-> 2-methylhexa-2Z,4Z-dienoic acid (atypical) 5 2 C/C=C\C=C(/C)\C(=O)O ; C\C=C/C=C(/C)\C(=O)O
-> 2R,31-dihydroxy dotriacontanoic acid (atypical) 5 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 3-hydroxyasparagine, BHN (atypical) 5 1 NC(=O)C(O)[C@H](N)C(=O)O
-> 3-phenylpropanoic acid (atypical) 5 1 O=C(CCC1=CC=CC=C1)O
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 5 1 OC1=CC(O)=CC(CO)=C1
-> 6R-linalool (atypical) 5 1 C/C(C)=C\CC[C@@](C)(O)C=C
-> acacic acid 21,28-lactone (atypical) 5 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> fusicoccin A aglycon (atypical) 5 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](COC(C)=O)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H]
-> pregn-6-ene-3,5,8,12,14,17,20-heptol (atypical) 5 1 CC(O)[C@]3(O)CC[C@]4(O)[C@]2(O)/C=C\[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C
-> (Z)-2-hexenoic acid (atypical) 4 1 CCC/C=C\C(=O)O
-> 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 4 1 C=CC(O)(C)CC/C=C(C)/C(O)=O
-> 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCCC[C@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 3,3-dimethylacrylic acid (atypical) 4 1 O=C(O)/C=C(C)/C
-> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 4 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O
-> crotonic acid (atypical) 4 2 C/C=C/C(O)=O ; C/C=C/C(=O)O
-> foliamenthic acid (atypical) 4 1 O=C(O)/C(C)=C/CC/C(C)=C/CO
-> oleoside aglycon (atypical) 4 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O
-> p-hydroxyphenylacetic acid (atypical) 4 1 O=C(O)CC1=CC=C(O)C=C1
-> sordaricin B (atypical) 4 1 CC(C)/C3=C/[C@@H]2C[C@]4(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2(CO)[C@]34C(=O)O
-> syringic acid (atypical) 4 1 OC(C(OC)=CC(C(O)=O)=C1)=C1OC
-> threo-syringoylglycerol (atypical) 4 1 O[C@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
-> (+)-simulanol (atypical) 3 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)cc(OC)c3O
-> (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (atypical) 3 1 C[C@@H]1[C@@H](CO)[C@H]([C@@H](C)CO)[C@@H](O)C1
-> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 3 1 OC(/C(CO)=C/CCC(C)(O)C=C)=O
-> (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (atypical) 3 1 OC[C@H](O)c1ccc(O)cc1
-> (Z)-3-methylpent-2-enedioic acid (atypical) 3 2 C/C(=C/C(=O)O)/CC(=O)O ; C/C(=C/C(=O)O)/CC(=O)O
-> 2,4-dihydroxyhexanedioic acid (atypical) 3 1 O=C(O)CC(O)CC(O)C(=O)O
-> 2,4-dinitrophenol (atypical) 3 2 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O ; O=N(=O)c1ccc(O)c(N(=O)=O)c1
-> 2-methylhexa-2E,4E-dienoic acid (atypical) 3 2 C/C=C/C=C(C)/C(=O)O ; C\C=C/C=C(/C)/C(=O)O
-> 3,4,5-trihydroxysalicylic acid (atypical) 3 1 OC1=C(O)C(O)=C(O)C(C(O)=O)=C1
-> 3-methylcrotonic acid (atypical) 3 1 O=C(O)/C=C(C)/C
-> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1
-> 4-hydroxy-2-Methylenebutanoic acid (atypical) 3 1 C=C(CCO)C(=O)O
-> 6,7-dihydrofoliamenthic acid (atypical) 3 1 O=C(O)/C(C)=C/CCC(C)CCO
-> 6S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O
-> dicrotalic acid (atypical) 3 1 O=C(O)CC(O)(C)CC(O)=O
-> inosine (atypical) 3 2 O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O ; O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
-> machaerinic acid (atypical) 3 1 O[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC([C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C)C(O)=O)(C)C)[H])[H])C
-> O-polysaccharide (atypical) 3 0
-> oleanolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C
-> peptidoglycan (atypical) 3 0
-> quillaic acid (atypical) 3 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CCC12
-> trimethylsilanol (atypical) 3 2 C[Si](C)(C)O ; C[Si](C)(C)O
-> (-)-quinic acid (atypical) 2 1 O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
-> (1S,2R,3S,4S)-3-(hydroxymethyl)-4-((R)-1-hydroxypropan-2-yl)-2-methylcyclopentan-1-ol (atypical) 2 1 C[C@@H]1[C@@H](CO)[C@H]([C@@H](C)CO)C[C@@H]1O
-> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 2 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O
-> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (atypical) 2 1 C/C(CCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4R)-4-hydroxysphinganine-C18 (atypical) 2 1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 2 1 OCC(/C(C)=C/CC/C(C)=C/CO)=O
-> (S)-1-(4-hydroxyphenyl)ethane-1,2-diol (atypical) 2 1 OC[C@@H](O)c1ccc(O)cc1
-> (S)-3,4-dihydroxy-2-methylenebutanoic acid (atypical) 2 1 C=C(C(=O)O)[C@H](O)CO
-> (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 2 1 C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C)C(=O)O
-> 1,6-diaminohexane (atypical) 2 1 NCCCCCCN
-> 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid (atypical) 2 1 O=C1CCC=CC1(O)C(O)=O
-> 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 2 1 O=C(O)/C1=C/OC(O)C2/C(CO)=C\CC12
-> 2-((S)-oxiran-2-yl)propane-1,2-diol (atypical) 2 1 CC(O)([C@H]1OC1)CO
-> 2-ethylacrylic acid (atypical) 2 1 CCC(=C)C(=O)O
-> 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 2 1 C=CC(O)(C)CC/C=C(CO)/C(O)=O
-> 2-methyl-2-hydroxybutanoic acid (atypical) 2 1 CCC(O)(C)C(O)=O
-> 2-methylaminobenzoic acid (atypical) 2 1 O=C(O)C1=CC=CC=C1NC
-> 2-methylbutanoic acid (atypical) 2 1 CCC(C)C(=O)O
-> 2-methylhexa-2E,4Z-dienoic acid (atypical) 2 2 C/C=C\C=C(/C)\C(=O)O ; C/C=C/C=C(\C)\C(=O)O
-> 2α,3α,19α,23-tetrahydroxyurs-12-ene-24,28-dioic acid (atypical) 2 1 C[C@@H]5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@@H](O)[C@@H](O)[C@@](C(=O)O)(C(=O)O)C1CC[C@]23C)[C@@H]4[C@]5(C)O
-> 3,4-dihydroxy-cis-cinnamic acid (atypical) 2 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1
-> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C=C1
-> 3-amino-5,6,7-trihydroxy-octadecanoic acid (atypical) 2 1 CCCCCCCCCCCC(O)C(O)C(O)CC(N)CC(=O)O
-> 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid (atypical) 2 1 C[C@]1(C(=O)O)CC[C@@]2(CO)C(=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1
-> 4-hydroxyphenylacetic acid (atypical) 2 1 C1=CC(=CC=C1CC(=O)O)O
-> 5-hydroxymethyluracil (atypical) 2 1 O=c1[nH]cc(CO)c(=O)[nH]1
-> 5-methoxy-trans-dihydrodehydrodiconiferyl alcohol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(CCCO)cc1[C@@H]2CO)cc(OC)c3O
-> 5-methyluracil (atypical) 2 1 Cc1c[nH]c(=O)[nH]c1=O
-> 5-pentylbenzene-1,3-diol (atypical) 2 1 OC1=CC(CCCCC)=CC(O)=C1
-> 6-((biotynoyl)amino)hexanoic acid (amide) (atypical) 2 0
-> 6-amino-hexanol (atypical) 2 1 OCCCCCCN
-> 6Z-foliamenthic acid (atypical) 2 1 O=C(O)/C(C)=C/CC/C(C)=C\CO
-> alaninol (atypical) 2 1 NC(C)CO
-> cyclopentane derivative (atypical) 2 0
-> cytosine (atypical) 2 1 Nc1cc[nH]c(=O)n1
-> DDMP (atypical) 2 1 CC1=C(O)C(CC(O)O1)=O
-> dithiohexanol (atypical) 2 1 OCCCCCCSSCCCCCCO
-> entagenic acid (atypical) 2 1 OC([C@]12CCC(C)(C[C@H]1C3=CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)([C@@]3([C@H]([C@H]2O)O)C)C)C)=O
-> euphorbin A aglycon 1 (atypical) 2 1 O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3C(O)=O)O)C(O)=O
-> furan-2-carboxylic acid (atypical) 2 2 O=C(O)c1ccco1 ; O=C(O)C1=CC=CO1
-> gonocaryoside E core aglycon (atypical) 2 2 C[C@@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O ; C[C@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O
-> hexa-2Z,4E-dienoic acid (atypical) 2 1 C/C=C/C=C\C(=O)O
-> icariside B1 aglycone (atypical) 2 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
-> ISIR-050 aglycon (atypical) 2 1 COC[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/[C@H](O)[C@@H](O)[C@H]3C
-> isorhamnetin (atypical) 2 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> latifolicinin C acid (atypical) 2 1 c1cc(ccc1CC(C(=O)O)O)O
-> loganic acid aglycon (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O
-> medicagenic acid (atypical) 2 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@](C(O)=O)(C)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
-> O7 antigen (atypical) 2 0
-> pinoresinol (atypical) 2 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1
-> salicortin (atypical) 2 0
-> scyllo-quercitol (atypical) 2 1 C1[C@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O
-> secologanin aglycon diacetal (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC(O)O)OC
-> < untitled 1 > (atypical) 2 1 CC(C(N)C(N)=O)C(O)C1=CN=CC=C1
-> < untitled 2 > (atypical) 2 1 CC(C(N)C(N)=O)C(O)C1=NC=C(O)C=C1
-> tetraphyllin B aglycon (atypical) 2 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1
-> tyramine (atypical) 2 1 NCCc1ccc(O)cc1
-> zanhic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)C4C5
-> β-sitosterol (atypical) 2 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H]
-> ((4S,4'S,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)methanol (atypical) 1 1 CC2(C)OC[C@@H]([C@H]1OC(C)(C)O[C@@H]1CO)O2
-> (+)-pinoresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1
-> (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol (atypical) 1 1 OC1=C(OC)C=C([C@@H](O)[C@@H](O)C)C=C1OC
-> (1R,2S,5S)-2-((S)-1-carboxy-2-hydroxyethyl)-5-methylcyclopentane-1-carboxylic acid (atypical) 1 1 OC[C@@H](C(O)=O)[C@H]1CC[C@H](C)[C@H]1C(O)=O
-> (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetraol (atypical) 1 1 O[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O
-> (23R,25R)-spirost-5-ene-1,3,23-triol (atypical) 1 1 C[C@H]6CCC5(OC4CC3C2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)[C@@H](O)C6
-> (2E)-3,4-dimethyl-2-pentenoic acid (atypical) 1 1 C/C(=C\C(=O)O)C(C)C
-> (2E,4E)-7-hydroxydeca-2,4-dienoic acid (atypical) 1 1 CCCC(O)C/C=C/C=C/C(=O)O
-> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 1 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O
-> (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O
-> (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/C=O)=O
-> (2R,3R)-2-methylbutane-1,2,3-triol (atypical) 1 1 C[C@H]([C@@](O)(C)CO)O
-> (2R,3S)-sphinganine-C23 (atypical) 1 1 OC[C@@H](N)[C@H](O)CCCCCCCCCCCCCCCCCCCC
-> (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]3O
-> (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)[C@@H]3O
-> (2R,4S,6R)-6-methyldihydro-2H-pyran-2,3,3,4(4H)-tetraol (atypical) 1 1 O[C@@H]1O[C@H](C)C[C@H](O)C1(O)O
-> (2R,6S)-2-hydroxy-6-methyl-2H-pyran-5-one (atypical) 1 1 C[C@@H]1O[C@@H](O)/C=C\C1=O
-> (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (atypical) 1 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O
-> (2S)-4-amino-2-hydroxybutanoic acid (atypical) 1 1 O=C(O)[C@@H](O)CCN
-> (2S)-sphinganine-C23 (atypical) 1 1 OC[C@H](N)C(O)CCCCCCCCCCCCCCCCCCCC
-> (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (atypical) 1 1 CCCCCCCCC/C(C)=C/C/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (atypical) 1 1 CCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (atypical) 1 1 C/C(CCCCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,7E)-7-methyl-7-sphingenine-C11 (atypical) 1 1 CCC/C=C(C)/CCC[C@H]([C@H](CO)N)O
-> (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N
-> (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)CO
-> (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (atypical) 1 1 OC([C@H](CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC
-> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO
-> (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (atypical) 1 1 C/C(=C/C(=O)/C=C/C(C)O)C(=O)O
-> (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C\C=O)=O
-> (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)(C)=O)CCO
-> (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)C)CCO
-> (E)-hex-2-enoic acid (atypical) 1 1 CCC/C=C/C(=O)O
-> (Z)-hex-2-enoic acid (atypical) 1 1 CCC/C=C\C(=O)O
-> 1,2-diaminocyclobutene-3,4-dione (atypical) 1 1 O=C1C(N)=C(N)C1=O
-> 10-hydroxy-(5αh)-6-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)C[C@H](O)C12
-> 10-hydroxy-phthioceranol (atypical) 1 0
-> 13-cis-crocetin (atypical) 1 1 C/C(=C\C=C\C=C(C)/C=C/C=C(C)/C(=O)O)/C=C/C=C(C)/C(=O)O
-> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one (atypical) 1 1 CC(C)(O)CCC(=O)[C@](C)(O)C3C(O)C[C@@]4(C)C2C/C=C/1C(CC(O)C(O)C1(C)C)[C@@]2(C)CC[C@]34C
-> 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione (atypical) 1 1 OC1=CC(C(OC2=C(O)C(O)=C3)=O)=C(C2=C3C(O4)=O)C4=C1O
-> 2,3-butanediol (atypical) 1 1 CC(O)C(O)C
-> 2,3-dihydroxy-3-methylbutanoic acid (atypical) 1 1 OC(C(C(C)(C)O)O)=O
-> 2,3-dihydroxy-undec-4-enoic acid (atypical) 1 1 CCCCCC/C=C/C(O)C(O)C(=O)O
-> 2,4-decadienoic acid (atypical) 1 1 CCCCC/C=C/C=C/C(=O)O
-> 2,5,7-trihydroxy-2-methylchroman-4-one (atypical) 1 1 O=C(CC(O)(C)O1)C2=C1C=C(O)C=C2O
-> 2,5-dihydroxyterephthalic acid (atypical) 1 1 O=C(O)c1cc(O)c(C(=O)O)cc1O
-> 2,6-dihydroxybenzoic acid (atypical) 1 1 C1=CC(=C(C(=C1)O)C(=O)O)O
-> 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid (atypical) 1 1 O=C(C(C=C(C(O)=C1O2)O)=C1C(C(C(O)=O)C(O)=O)[C@H](O)C2=O)O
-> 2-amino-6-methyldec-6-en-1-ol (atypical) 1 1 CCC/C=C(C)/CCC[C@@H](N)CO
-> 2-aminoheptanedioic acid, 2-aminopimelic acid (atypical) 1 1 OC(CCCC[C@H](N)C(O)=O)=O
-> 2-deoxy-streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1
-> 2-hydroxy-2-ethylmalonic acid (atypical) 1 1 O=C(O)C(CC)(O)C(O)=O
-> 2-hydroxyheptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/C(O)C(=O)O
-> 2-hydroxyhexadec-3-enamidic acid (atypical) 1 1 CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)O
-> 2-methylbut-3-en-2-ol (atypical) 1 1 CC(C=C)(C)O
-> 23,24-dihydroxyneoruscogenin (atypical) 1 1 C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C)C(O)C6O
-> 2R-hydroxy-pentadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> 2R-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 3,3',5-trihydroxy-2-biphenylcarboxylic acid (atypical) 1 1 O=C(O)c1c(O)cc(O)cc1-c1cccc(O)c1
-> 3,4,5-trihydroxytoluene (atypical) 1 1 CC1=CC(O)=C(O)C(O)=C1
-> 3,4-dihydroxybenzoic acid (atypical) 1 1 O=C(O)c1ccc(O)c(O)c1
-> 3,5-dihydroxy-6-amino-hexanoic acid (atypical) 1 1 NCC(O)CC(O)CC(=O)O
-> 3-(carboxymethoxy)-2,3-dihydroxypropanoic acid (atypical) 1 1 O=C(O)COC(O)C(O)C(=O)O
-> 3-amino-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one (atypical) 1 1 N/C1=C(O)/C(=O)C(O)C(CO)C1
-> 3-aminobutyric acid (atypical) 1 1 CC(N)CC(O)=O
-> 3-aminopropanoic acid (atypical) 1 1 OC(=O)CCN
-> 3-formyl-rifamycin SV (atypical) 1 1 C[C@@]([C@@](O)([H])[C@@]([C@](O)([H])[C@@]([C@@](OC(C)=O)([H])[C@]([C@](OC)([H])/C=C/O[C@@]1(C(C2=C(O1)C(C)=C(O)C3=C(O)C4=C(C=O)C(O)=C32)=O)C)([H])C)([H])C)([H])C)([H])/C=C/C=C(\C(O)=N\4)C
-> 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid (atypical) 1 1 O=C(C(C(O)OC1)OC1=O)O
-> 3-hydroxyheneicosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(O)CC(O)=O
-> 3-methylbut-2-en-1-ol (atypical) 1 1 OC/C=C(C)/C
-> 3-[(2-aminoethyl)sulfanyl]propan-1-ol (atypical) 1 1 NCCSCCCO
-> 3-α-hydroxyfusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> 30-norolean-12,20(29)-dien-3β-ol-28-oic acid (atypical) 1 1 CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2C(O)=O)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C
-> 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol (atypical) 1 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1
-> 4,14-dihydroxyhypocretenoic acid (atypical) 1 1 CC1=CC(=O)C2=C(CO)CC[C@@H](CC(=O)O)C[C@]12O
-> 4,6-dimethyl-2-hydroxypyrimidine (atypical) 1 1 Cc1cc(C)nc(O)n1
-> 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol (atypical) 1 1 CCC(O)C(C)CCCCCCCCCCCCCCCCC(O)CC(O)Cc1ccc(O)cc1
-> 4-(2-hydroxypropyl)-2,6-dimethoxyphenol (atypical) 1 1 OC1=C(OC)C=C(CC(O)C)C=C1OC
-> 4-bromobenzoic acid (atypical) 1 1 O=C(O)c1ccc(Br)cc1
-> 4-decenoic acid (atypical) 1 1 CCCCC/C=C/CCC(=O)O
-> 4-methyl-5-hydroxyvaleric acid (atypical) 1 1 CC(CO)CCC(=O)O
-> 5,7-dihydroxy-2-methyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C=C2O
-> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1
-> 5-aminopentanol (atypical) 1 1 NCCCCCO
-> 5-hydroxypentanoic acid (atypical) 1 1 O=C(O)CCCCO
-> 5-hydroxypyrogallol (atypical) 1 1 OC1=C(O)C(O)=CC(O)=C1
-> 6-hydroxyluteolin (atypical) 1 1 O=C(C1=C(O)C(O)=C(O)C=C1O2)C=C2C3=CC(O)=C(O)C=C3
-> 6R,9R-dihydroxy-3-keto-ionol-4-ene (atypical) 1 1 CC1=CC(CC(C)(C)[C@]1(O)/C=C/[C@H](O)C)=O
-> 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 C/C=C/C=C/C(O)C/C=C/C=C/C(=O)O
-> 8-epikingisidic acid aglycon (atypical) 1 1 C[C@@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)CC(O1)=O
-> 8-hydroxy-2-deoxyguanosine (atypical) 1 1 Nc3nc1c(nc(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3
-> A (atypical) 1 0
-> aculose (atypical) 1 1 C[C@@H]1O[C@@H](O)/C=C\C1=O
-> amycolamicin aglycon 1 (atypical) 1 1 Cc1[nH]c(C(=O)O)c(Cl)c1Cl
-> Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex (atypical) 1 0
-> ascosteroside C aglycon (atypical) 1 1 C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3CC4)C(C)C
-> B (atypical) 1 0
-> barrigenol R1 (atypical) 1 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> bis(3,4-dihydroxyphenyl)methandiol (atypical) 1 1 OC1=C(O)C=CC(C(O)(O)C2=CC(O)=C(O)C=C2)=C1
-> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> C31PA (atypical) 1 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> C34-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> carnemycin H aglycon (atypical) 1 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1
-> coniferol (atypical) 1 1 COC1=CC(/C=C/CO)=CC=C1O
-> deacetylfusicoccin A aglycon (atypical) 1 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](CO)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H]
-> deoxyloganic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O
-> dithioethanol (atypical) 1 1 OCCSSCCO
-> eriodictyol (atypical) 1 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3
-> erythro-guaiacylglycerol (atypical) 1 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
-> eustomoside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H]([C@H](O)CO)[C@]2(O)CCO1
-> FC-THF aglycon (atypical) 1 1 COC[C@@H]3CCC\4C[C@H](O)[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34
-> fusicoccin aglycon (atypical) 1 1 OC[C@@H]1CCC2/C1=C\[C@@]3(C)C([C@H](O)[C@@H](O)[C@H]2C)=C([C@@H](C)CO)C[C@H]3O
-> fusicoccin H aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)CC3
-> fusicoccin R aglycon (atypical) 1 1 C[C@@H](CO)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> gabosine E (atypical) 1 1 O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@@H]1O
-> galactan (ID 31427) (atypical) 1 0
-> galactan or arabinogalactan (atypical) 1 0
-> gaudichaudioside A aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(C=O)/C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C
-> gaudichaudioside D aglycone (atypical) 1 1 C/C(=C\CO)CCC1[C@](C)(O)C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C
-> glutaminol (atypical) 1 1 NC(=O)CCC(N)CO
-> guaiacylglycerol (atypical) 1 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO
-> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O
-> hexa-2E,4Z-dienoic acid (atypical) 1 1 C/C=C\C=C\C(=O)O
-> hydroxytyrosol (atypical) 1 1 OCCC1=CC(O)=C(O)C=C1
-> ID116250/ID116251/ID116252 (atypical) 1 0
-> indole-3-carboxylic acid (atypical) 1 1 O=C(O)C1=CNC2=CC=CC=C21
-> ISIR-005 aglycon (atypical) 1 1 COC[C@@H]2CCC\3C[C@H](O)[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23
-> iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) (atypical) 1 1 CC(C)CCCCC[C@@H](O)CC(O)=O
-> lisianthioside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2CCOC(C3=CO[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO[C@H]1O)=O)=O
-> maltol (atypical) 1 1 O=C1C=COC(C)=C1O
-> menthiafolic acid (atypical) 1 1 C=CC(C)(O)CC/C=C(\C)C(=O)O
-> methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate (atypical) 1 1 O=C(OC)C(OC(C)=O)C(O)OCC(OC)=O
-> methyl 2S-hydroxy-2-methylmalonate (atypical) 1 1 O=C(OC)[C@@](C)(O)C(O)=O
-> mussaendoside A aglycon (atypical) 1 1 C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)([C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C
-> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
-> N-cyclohexylglycine (atypical) 1 1 O=C(O)CNC1CCCCC1
-> O-antigen (ID11207) (atypical) 1 0
-> O-linked carbamic acid (atypical) 1 1 C(O)(N)=O
-> olean-12-en-28-al-3β,22β,24-triol (atypical) 1 1 C[C@]5(C)CC(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@]23C)C4C5
-> oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C (atypical) 1 0
-> oleuropein aglycon core isomer (atypical) 1 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O
-> phosphamide (atypical) 1 1 O=P(O)(O)N
-> prenol (atypical) 1 1 C/C(C)=C/CO
-> propane-1,2-diol (atypical) 1 1 CC(O)CO
-> salicyl alcohol (atypical) 1 1 OC1=CC=CC=C1CO
-> sebacic acid (atypical) 1 1 O=C(O)CCCCCCCCC(=O)O
-> shanzhiside aglycon (atypical) 1 1 C[C@]2(O)C[C@@H](O)C1/C(C(=O)O)=C\O[C@@H](O)C12
-> SILES O{1}C{2}CO (atypical) 1 0
-> < untitled 3 > (atypical) 1 1 C/C(=C\CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C
-> < untitled 4 > (atypical) 1 1 CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O
-> < untitled 5 > (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)O
-> < untitled 6 > (atypical) 1 1 CCCCCCCCCCCCO
-> < untitled 7 > (atypical) 1 1 OCC(O)OC(CO)CO
-> < untitled 8 > (atypical) 1 1 C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O
-> spermidine (atypical) 1 1 NCCCNCCCCN
-> stillingic acid (atypical) 1 1 CCCCC/C=C\C=C\C(=O)O
-> streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O
-> TBDPS (atypical) 1 1 CC(C)([Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C
-> tetraphyllin A aglycon (atypical) 1 1 N#C[C@@]1(O)/C=C\CC1
-> threo-guaiacylglycerol (atypical) 1 1 COc1cc([C@@H](O)[C@H](O)CO)ccc1O
-> trans-crotonic acid (atypical) 1 1 C/C=C/C(O)=O
-> α-L-aculose (atypical) 1 1 C[C@@H]1O[C@@H](O)/C=C\C1=O
-> β-D-1-deoxy-amicetose (atypical) 1 1 C[C@@H](O1)[C@@H](O)CCC1
-> β-hydroxyhastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(O)[C@]12O
Subst2 * 397 372 1 @Subst2 alias: another substituent
-> spermidine (atypical) 28 1 NCCCNCCCCN
-> 2,4,10-trideacetyltaxol A (atypical) 10 1 CC1=C2[C@@H](O)C(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
-> biotine (atypical) 9 1 O=C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12
-> carbamic acid methyl ester (atypical) 8 1 COC(N)=O
-> 10-hydroxyoleoside aglycon (atypical) 7 1 O=C(O)C[C@@H]1C(C(=O)O)=CO[C@@H](O)/C1=C/CO
-> 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid (atypical) 6 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O
-> tyrosol (atypical) 6 1 OCCC1=CC=C(O)C=C1
-> 3,4,5-trihydroxysalicylic acid (atypical) 5 1 OC1=C(O)C(O)=C(O)C(C(O)=O)=C1
-> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 5 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O
-> ethyldiamine (atypical) 5 1 NCCN
-> < untitled 0 > (atypical) 5 1 C[C@@H](c1ccccc1)[C@H](N)C(=O)O
-> uracil (atypical) 5 1 O=c1cc[nH]c(=O)[nH]1
-> (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol (atypical) 4 1 [H][C@](C)(CO)[C@@H]1C[C@H](O)[C@H](C)[C@H]1CO
-> 2-methyl-3-hydroxybutyric acid (atypical) 4 1 CC(O)C(C)C(=O)O
-> 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCC[C@@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 3-amino-5,6,7-trihydroxy-octadecanoic acid (atypical) 4 1 CCCCCCCCCCCC(O)C(O)C(O)CC(N)CC(=O)O
-> alaninol (atypical) 4 1 NC(C)CO
-> isolauric acid (atypical) 4 1 CC(C)CCCCCCCCC(=O)O
-> jasuroside aglycon (atypical) 4 1 O[C@@H]1[C@@H](C)[C@@H](CO)[C@H]([C@@H](CC)CO)C1
-> proschiwalligenin PA3 (atypical) 4 1 CC1(C[C@@H]([C@@]2([C@@H]([C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O)CO)O)C
-> (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 3 1 O[C@H]1C[C@@H](O)/C([C@H](O)[C@H]1O)=C\C#N
-> 1-methylinosine (atypical) 3 1 Cn3cnc1c(ncn1C2O[C@H](CO)[C@@H](O)[C@H]2O)c3=O
-> 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione (atypical) 3 2 OC1=C(C)C(C(C)(C)CC1=O)=O ; OC1=C(C)C(C(C)(C)CC1=O)=O
-> 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 3 1 C=CC(O)(C)CC/C=C(CO)/C(O)=O
-> 3,5-dihydroxy-6-methyloctanoic acid (atypical) 3 2 CCC(C)C(O)CC(O)CC(=O)O ; CCC(C)C(O)CC(O)CC(=O)O
-> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1
-> 5-hydroxymethyluracil (atypical) 3 1 O=c1[nH]cc(CO)c(=O)[nH]1
-> 6S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O
-> 8-epidesacylcynaropicrin (atypical) 3 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> erythro-guaiacylglycerol (atypical) 3 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
-> hydroquinone (atypical) 3 1 OC1=CC=C(O)C=C1
-> lipid A (atypical) 3 0
-> sambacoside core structure (atypical) 3 1 C[C@H]1[C@H](O)C[C@@H](C(CO)CO)[C@@H]1CO
-> syringaresinol (atypical) 3 1 COC1=CC(C2C3COC(C4=CC(OC)=C(O)C(OC)=C4)C3CO2)=CC(OC)=C1O
-> wedeloside core structure (atypical) 3 1 C=C3[C@H](O)[C@@]24CCC1[C@@](C)(C[C@H](O)C[C@@]1(C(=O)O)C(=O)O)C2CC[C@]3(O)C4
-> (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 2 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3O
-> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 2 1 C=CC(C)(O)CC/C=C(CO)/C(O)=O
-> (R)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0
-> 1,4-butandiol (atypical) 2 1 C(O)CCCO
-> 125I Bolton-Hunter reagent (atypical) 2 1 NC(=O)CCC2=CC=C(C(I)=C2)O
-> 2,3-dihydroxy-2-methylbutanoic acid (atypical) 2 1 CC(O)C(C)(O)C(=O)O
-> 2,4-dihydroxyphenol (atypical) 2 1 OC1=CC=C(O)C(O)=C1
-> 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (atypical) 2 1 NC(C(=O)O)C(O)c1ccc(O)cc1
-> 2-methyl-2-butenoic acid (atypical) 2 1 C/C=C(C)/C(=O)O
-> 25-hydroxy-hexacosanoic acid (atypical) 2 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
-> 3,4-dihydroxy-cis-cinnamic acid (atypical) 2 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1
-> 4-hydroxy-2-methylenebutanoic acid (atypical) 2 1 C=C(CCO)C(=O)O
-> 4-hydroxy-7-nitro-2,1,3-benzoxadiazol (atypical) 2 1 O=N(=O)c1ccc(O)c2nonc12
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 2 1 OC1=CC(O)=CC(CO)=C1
-> 5-hydroxypyrogallol (atypical) 2 1 OC1=C(O)C(O)=CC(O)=C1
-> 6β-hydroxy-boschnaloside aglycon (atypical) 2 1 C[C@]1([H])C[C@](O)([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H]
-> 7,8-dihydroxycoumarin (atypical) 2 1 O=C1OC2=C(C=CC(O)=C2O)C=C1
-> 9-hydroxy-jasuroside aglycon (atypical) 2 1 O[C@@H]1[C@@H](C)[C@@H](CO)[C@H]([C@@H](CCO)CO)C1
-> ajugol aglycon (atypical) 2 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@H](C[C@@]2(O)C)O)[H]
-> anagalligenin A (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O
-> barrigenol R1 (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> barringtogenol C (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> camelliagenin A (atypical) 2 1 CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
-> cis-p-coumaric acid (atypical) 2 1 O=C(O)/C=C\c1ccc(O)cc1
-> coniferyl alcohol (atypical) 2 1 COC1=CC(/C=C/CO)=CC(O)=C1O
-> D-mandelonitrile (atypical) 2 1 O[C@H](C1=CC=CC=C1)C#N
-> euphorbin A aglycon 1 (atypical) 2 1 O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3C(O)=O)O)C(O)=O
-> inner core (atypical) 2 0
-> isomyristic acid (atypical) 2 1 CC(C)CCCCCCCCCCC(=O)O
-> linker (atypical) 2 0
-> loganic acid aglycon (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O
-> maesasaponin core aglycon (atypical) 2 1 C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4([C@@H](O)O5)[C@@H](O)[C@@H]6O
-> oleuropein aglycon core isomer (atypical) 2 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O
-> pentitol (atypical) 2 1 OCC(O)C(O)C(O)CO
-> plantarenaloside aglycon (atypical) 2 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC[C@H]2C
-> presenegenin (atypical) 2 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5
-> protoaescigenin (atypical) 2 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> putranjivain A aglycon (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)(C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2
-> < untitled 1 > (atypical) 2 1 NCC/C1=C/CN([C+](N)N)C1
-> < untitled 2 > (atypical) 2 1 O=C(NC1=O)C=CN1
-> < untitled 3 > (atypical) 2 1 N(C=C(C=O)N1)C1=O
-> sweroside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])CCO1
-> threo-guaiacylglycerol (atypical) 2 1 COc1cc([C@@H](O)[C@H](O)CO)ccc1O
-> thymine (atypical) 2 1 Cc1c[nH]c(=O)[nH]c1=O
-> uracil-5-carboxylic acid (atypical) 2 1 O=C(O)c1c[nH]c(=O)[nH]c1=O
-> volkenin aglycon (atypical) 2 1 N#C[C@]1(O)/C=C\[C@H](O)C1
-> β-D-thevetose (atypical) 2 1 CO[C@H]1[C@H](O)[C@@H](O)O[C@@H](O)[C@@H]1O
-> (+)-1-hydroxy-pinoresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1
-> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O
-> (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)[C@@H]3O
-> (2S)-liquiritigenin (atypical) 1 1 O=C1C(C=CC(O)=C2)=C2O[C@H](C3=CC=C(O)C=C3)C1
-> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C([C@]([C@](C)(O)[C@H]1OC)(C(N)=O)N(C)C1=O)O
-> (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (atypical) 1 1 CCCCCCCCC/C=C\CCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> (3S,4R)-1-aminohexane-3,4-diol (atypical) 1 1 NCC[C@H](O)[C@H](O)CC
-> (6S,9S)-vomifoliol (atypical) 1 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@H](C)O)C
-> 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid (atypical) 1 1 O=C(O)C2Cc1ccccc1C[C@H]2C(=O)O
-> 1,3-propandiol (atypical) 1 1 C(O)CCO
-> 1,4-diaminobutane (atypical) 1 1 NCCCCN
-> 1,5-pentandiol (atypical) 1 1 C(O)CCCC(O)
-> 11-hydroxy-phthioceranol (atypical) 1 0
-> 14-hydroxycretenolide (atypical) 1 1 C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
-> 15-hydroxypentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO
-> 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one (atypical) 1 1 CC(C)(O)CCC(=O)[C@](C)(O)C3C(O)C[C@@]4(C)C2C/C=C/1C(CC(O)C(O)C1(C)C)[C@@]2(C)CC[C@]34C
-> 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one (atypical) 1 1 O=C1CC(O)C/C=C1/O
-> 2,3-dihydroxymyristic acid (atypical) 1 1 CCCCCCCCCCCC(O)C(O)C(=O)O
-> 2,4,6,8-tetramethylhexacosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O
-> 2,4,6-trimethylcerotic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)O
-> 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid (atypical) 1 1 O=C(C(C=C(C(O)=C1O2)O)=C1C(C(C(O)=O)C(O)=O)[C@H](O)C2=O)O
-> 2-(hydroxymethyl)acrylonitrile (atypical) 1 1 C=C(C#N)CO
-> 2-(p-tolyl)ethylamine (atypical) 1 1 Cc1ccc(CCN)cc1
-> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 1 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1
-> 2-hydroxy-tetrahydrofuran (atypical) 1 1 OC1OCCC1
-> 2-methyl-butanoic acid (atypical) 1 1 CCC(C)C(=O)O
-> 2-methylserine (atypical) 1 1 C[C@@](N)(CO)C(=O)O
-> 2Z-foliamentic acid (atypical) 1 1 O=C(O)/C(C)=C\CC/C(C)=C/CO
-> 3,4-dioxocyclobut-1-ene-1,2-amine (atypical) 1 1 Nc1c(N)c(=O)c1=O
-> 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
-> 3,5-dihydroxy-6-amino-hexanoic acid (atypical) 1 1 NCC(O)CC(O)CC(=O)O
-> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1
-> 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone (atypical) 1 1 O=C1C(O)=C(C)OCC1
-> 3-hydroxy-9-methylicosa-4,8-dien-2-ol (atypical) 1 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)C(=O)O
-> 3S-hydroxy-L-asparagine (atypical) 1 1 N[C@H](C(=O)O)[C@H](O)C(=O)O
-> 4-acetamido-3-hydroxy-3-methyl-5-oxoproline (atypical) 1 1 O=C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O
-> 4-[2-(4-cyanophenyl)vinyl]aniline (atypical) 1 1 CNc2ccc(/C=C/c1ccc(C#N)cc1)cc2
-> 5,25-stigmastadienol (atypical) 1 1 C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C
-> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1
-> 6-deoxy-D-glycero-L-threo-4-hexosulose (atypical) 1 1 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)C1=O
-> 6-deoxy-HexN (atypical) 1 0
-> 6-methylptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1[C@](C)(O)C23CC3
-> 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(CO)/C(O)=O
-> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O
-> 8-epihastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(=O)[C@]12O
-> 8-phenyloctan-1-ol (atypical) 1 1 OCCCCCCCCC1=CC=CC=C1
-> acetylaminofluorene (atypical) 1 1 CC(=O)Nc1ccc3c(c1)Cc2ccccc23
-> akebonoic acid (atypical) 1 1 C=C5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> all-trans-crocetin (atypical) 1 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C(=O)O)/C=C/C=C(C)/C(=O)O
-> amycolamicin aglycon 2 (atypical) 1 1 C=C2CC[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/C(C(C)C)NC1=O)[C@@H]23
-> Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex (atypical) 1 0
-> arabinan (ID 31426) (atypical) 1 0
-> bellidifolin (atypical) 1 1 OC1=CC=C(C2=C1OC3=C(C2=O)C(O)=CC(OC)=C3)O
-> biotin (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> coniferol (atypical) 1 1 COC1=CC(/C=C/CO)=CC=C1O
-> crepiside C aglycone (atypical) 1 1 C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C(O)C[C@@H]12
-> deacetylmetaplexigenin (atypical) 1 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> deidaclin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\CC1
-> diethylamine (atypical) 1 1 NCCN
-> gardoside aglycon (atypical) 1 1 O=C(O)C1=CO[C@H](O)[C@@H]2[C@H]1C[C@H](O)C2=C
-> gaudichaudioside B aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(CO)/C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C
-> gaudichaudioside E aglycone (atypical) 1 1 C/C(=C\CO)CCC1[C@](C)(O)C[C@H](O)C2[C@@](C)(C)C[C@H](O)C[C@]12C
-> guaiacylglycerol (atypical) 1 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO
-> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O
-> heptylamine, 1-aminoheptane (atypical) 1 1 CCCCCCCN
-> hydroconiferyl alcohol (atypical) 1 1 COc1cc(ccc1O)CCCO
-> icariside B1 aglycone (atypical) 1 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
-> icariside B2 aglycon (atypical) 1 1 O[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1
-> isononanoic acid (iso-9:0) (atypical) 1 1 CC(C)CCCCCC(O)=O
-> isorhamnetin (atypical) 1 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> jaspofoliamoside C aglycon core (atypical) 1 1 O[C@H]1/C([C@H](CC(O)=O)C(C(O)=O)=CO1)=C/C
-> jasuroside G aglycon (atypical) 1 1 O[C@@H]1[C@H](C)[C@@H](CO)[C@H]([C@@H](CC)CO)C1
-> L-lysinamide (atypical) 1 1 C(CCN)C[C@@H](C(=O)N)N
-> L-norvaline (atypical) 1 1 CCCC(N)C(=O)O
-> luteolin (atypical) 1 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
-> mussaendoside P aglycon (atypical) 1 1 C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O)[C@H](O)C6(C)C)C5)C)=O)=O
-> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
-> N(tele)-nitro-L-histidine (atypical) 1 1 N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2)C(=O)O
-> neuraminic acid 1,5-lactam (atypical) 1 1 O[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1
-> nicotinic acid (atypical) 1 1 O=C(O)C1=CN=CC=C1
-> penstemoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(O)[C@]12O
-> pentahydroxydiphenic acid (atypical) 1 1 O=C(C1=CC(C2=C(C(O)=C(C=C2C(O)=O)O)O)=C(O)C(O)=C1)O
-> pregn-5-en-3β,16β-diol-20-one (atypical) 1 1 CC([C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> repandusinic acid A aglycon (atypical) 1 1 O=C(O)/C=C(\C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O
-> side peptide chain (atypical) 1 0
-> sinapic alcohol (atypical) 1 1 COC1=C(O)C(OC)=CC(/C=C/CO)=C1
-> < untitled 4 > (atypical) 1 1 C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O)cccc3c4=O
-> < untitled 5 > (atypical) 1 1 C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\CO
-> < untitled 6 > (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
-> < untitled 7 > (atypical) 1 1 CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O
-> < untitled 8 > (atypical) 1 1 CCCCCCCCCCCCO
-> < untitled 9 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1(C(N)=O)C(=O)O
-> < untitled 10 > (atypical) 1 1 O=C(O)CSCCCC(O)=O
-> < untitled 11 > (atypical) 1 1 OCC(O)OC(CO)C(O)CO
-> < untitled 12 > (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> < untitled 13 > (atypical) 1 1 c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1
-> stigmasterol (atypical) 1 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
-> tetraphyllin B aglycon (atypical) 1 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1
-> undecaprenol (atypical) 1 0
-> urospermal A (atypical) 1 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\CO
-> valoneic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3C(O)=O)C=C2C(O)=O)=C1
-> α-L-cinerulose (atypical) 1 1 C[C@@H]1O[C@@H](O)[C@@H](O)CC1=O
Subst3 * 49 44 1 @Subst3 alias: another substituent
-> dioxocyclobutylaminomethanol (atypical) 6 2 ; NC1C(=O)C(=O)C1O
-> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 3 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1
-> 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (atypical) 3 1 NC(C(=O)O)C(O)c1ccc(O)cc1
-> (-)-epicatechin (atypical) 2 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O
-> 2,4-diaminobutanoic acid, DABA (atypical) 2 1 NCCC(N)C(=O)O
-> 4-azaheptane-1,7-diamine (atypical) 2 1 NCCCNCCCN
-> lipid A-core (atypical) 2 0
-> oleuropein aglycon core isomer (atypical) 2 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O
-> POIA aglycon (atypical) 2 1 C/C=C\1CN[C@@H]1C(=O)O
-> (+)-catechin (atypical) 1 1 O[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1
-> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O
-> 10-hydroxyhastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)CC(=O)[C@]12O
-> 2-(4-fluorophenyl)ethanamine (atypical) 1 1 NCCc1ccc(F)cc1
-> 2-(hydroxymethyl)acrylonitrile (atypical) 1 1 C=C(C#N)CO
-> 2-hydroxy-methyl-propiononitrile (atypical) 1 1 CC(O)(C#N)C
-> 2-methyl-2-butenoic acid (atypical) 1 1 C/C=C(C)/C(=O)O
-> 2-[(carbamoylmethyl)amino]acetamide (atypical) 1 1 NC(=O)CNCC(N)=O
-> 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 3-hydroxy-3-phenylpropanoic acid (atypical) 1 1 O=C(CC(O)C1=CC=CC=C1)O
-> 4-hydroxyphenyl-glycine (atypical) 1 1 NC(C(=O)O)c1ccc(O)cc1
-> 6R-menthiafolic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(C)/C(O)=O
-> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O
-> 6S-menthiafolic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O
-> gaudichaudioside C aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(CO)/C[C@H](O)C2[C@@](C)(CO)C[C@H](O)C[C@]12C
-> hexaarabinosyl motif (ID 31422) (atypical) 1 0
-> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
-> oligoglucan (atypical) 1 0
-> secologanic acid derivative B (atypical) 1 1 O[C@H]1C(C=C)[C@H](CC(O)=O)C(C(OC)=O)=CO1
-> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1(C(N)=O)C(=O)O
Subst4 * 10 10 1 @Subst4 alias: another substituent
-> 2,4-diaminobutanoic acid, DABA (atypical) 4 1 NCCC(N)C(=O)O
-> (-)-epicatechin (atypical) 1 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O
-> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 1 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1
-> 3-chloro-4-hydroxyphenyl-L-glycine (atypical) 1 1 N[C@H](C(=O)O)c1ccc(O)c(Cl)c1
-> 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne (atypical) 1 1 C#CCOCCOCCOCC
-> linker-peptidoglycan (ID 31425) (atypical) 1 0
-> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1C(N)=O
Subst5 * 0 0 1 @Subst5 alias: another substituent
Subst * 9936 9648 1 @Subst alias: another substituent
-> undecaprenol (atypical) 202 0
-> 2-aminopyridine (atypical) 129 1 Nc1ccccn1
-> O-antigen (atypical) 78 0
-> quillaic acid (atypical) 69 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CCC12
-> lineolon (atypical) 57 1 CC([C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> dolichol (atypical) 55 0
-> delphinidin (atypical) 47 1 OC1=C(C2=CC(O)=C(O)C(O)=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> O-methyl phosphamide (OHPO(NH2)OMe) (atypical) 45 1 OP(OC)(N)=O
-> digitoxigenin (atypical) 44 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1
-> 3-aminopropanol (atypical) 43 2 NCCCO ; C(CN)CO
-> bayogenin (atypical) 42 1 O[C@@H]1[C@H](O)[C@@](C)(CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1
-> isorhamnetin (atypical) 41 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> genistein (atypical) 40 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C(O)=CC(O)=C3
-> quinovic acid (atypical) 40 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C(O)=O)4[C@@](C)3CCC2C1(C)C
-> β-sitosterol (atypical) 40 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H]
-> protein (atypical) 38 0
-> astramembrangenin (atypical) 35 1 CC1(C)[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])C[C@H](O)[C@@]12[H]
-> jujubogenin (atypical) 34 1 C/C(C)=C/[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]36C[C@]2(OC6)O1
-> presenegenin (atypical) 34 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5
-> des-O-methylanhydroicaritin (atypical) 33 1 OC1=C(C2=CC=C(O)C=C2)OC3=C(C(O)=CC(O)=C3C/C=C(C)\C)C1=O
-> core oligosaccharide (atypical) 31 0
-> gypsogenin (atypical) 31 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC12
-> medicagenic acid (atypical) 31 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@](C(O)=O)(C)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
-> pelargonidin (atypical) 31 1 OC1=C(C2=CC=C(O)C=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> sordaricin (atypical) 31 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@@H]4C[C@@]2(C=O)[C@@]3(C(O)=O)C(C(C)C)=C4
-> 3,5-dihydroxydecanoic acid (atypical) 30 3 CCCCCC(O)CC(O)CC(O)=O ; CCCCCC(O)CC(O)CC(O)=O ; CCCCC[C@@H](O)C[C@@H](O)CC(=O)O
-> tigogenin (atypical) 30 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> protoaescigenin (atypical) 29 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> deacetylmetaplexigenin (atypical) 28 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> naringenin (atypical) 28 1 O=C1CC(C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13
-> 25R-furost-5-en-3β,22α,26-triol (atypical) 27 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@@H](C)[CH2]O)O
-> pomolic acid (atypical) 27 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> cholesterol (atypical) 26 1 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
-> 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (atypical) 24 1 CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O
-> oleandrigenin (atypical) 24 1 O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1
-> phenylethanol (atypical) 24 1 OCCC1=CC=CC=C1
-> solasodine (atypical) 24 1 [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-furost-5-en-3β,22,26-triol (atypical) 23 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O
-> sarcostin (atypical) 23 1 C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]3[C@@]2(O)CC=C4[C@]3(C)CC[C@H](O)C4
-> aminopyridine (atypical) 22 1 n1ccccc1N
-> daidzein (atypical) 22 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(O)=C3
-> isolineolon (atypical) 22 1 CC([C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> undecan-1,11-diol (atypical) 22 0
-> oleuropein aglycon core (atypical) 21 1 C/C=C1[C@H](CC(O)=O)C(C(OC)=O)=CO[C@H]\1O
-> resveratrol (atypical) 21 1 OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
-> ursolic acid (atypical) 21 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> barringtogenol C (atypical) 20 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> luteolin (atypical) 20 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
-> ruscogenin (atypical) 20 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol (atypical) 19 0
-> alaninol (atypical) 19 1 NC(C)CO
-> gypsogenic acid (atypical) 19 1 C[C@]12CC[C@H](O)[C@@](C)(C(O)=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5
-> pergularin (atypical) 19 1 O=C(C)[C@]3(O)CC[C@]4(O)C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C
-> primulagenin A (atypical) 19 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)CC5
-> 4-nitrophenol (atypical) 18 1 C1=CC(=CC=C1[N+](=O)[O-])O
-> adenine (atypical) 18 4 Nc1ncnc2[nH]cnc12 ; Nc1ncnc2[nH]cnc12 ; Nc1ncnc2[nH]cnc12 ; C1=NC2=NC=NC(=C2N1)N
-> calogenin (atypical) 18 1 O[C@@]12[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]([C@@](C)O)CC2
-> saikogenin F (atypical) 18 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> anhydroicaritin (atypical) 17 1 C/C(C)=C\CC1=C2C(C(C(O)=C(C3=CC=C(OC)C=C3)O2)=O)=C(O)C=C1O
-> harpagide aglycon (atypical) 17 1 O[C@H]1[C@@]2([H])[C@@]([C@H](O)C[C@]2(C)O)(O)C=CO1
-> rogerson aglycon (atypical) 17 1 CC[C@H](C)C[C@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(=O)O
-> salicyl alcohol (atypical) 17 1 OC1=CC=CC=C1CO
-> 2-methylbut-3-en-2-ol (atypical) 16 1 C=CC(C)(C)O
-> 30-norolean-12,20(29)-dien-3β-ol-28-oic acid (atypical) 16 1 CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2C(O)=O)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C
-> 5-aminopentanol= SMILES NCCCCC{1}O (atypical) 16 0
-> aucubin aglycon (atypical) 16 1 OCC1=C[C@@H](O)[C@H]2[C@@H]1[C@H](O)OC=C2
-> diphytanol (atypical) 16 1 OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
-> platycodigenin (atypical) 16 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC2
-> theasapogenol E (atypical) 16 1 O=C[C@]1(C)[C@@H](O)CC[C@]2(C)C3CC=C4[C@@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CCC12
-> (E)-2-(2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 15 2 OC(C(O)CC/1O)C(O)C1=C\C#N ; N#C/C=C1C(O)CC(O)C(O)C\1O
-> 15β-hydroxylineolon (atypical) 15 1 CC([C@@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> 5-aminopentanol (atypical) 15 3 NCCCCCO ; NCCCCCO ; OCCCCCN
-> caudatin (atypical) 15 1 CC(/C(C)=C/C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@](C(C)=O)(O)CC4)=O)C
-> cholest-5-ene-1β,3β,16β,22S-tetrol (atypical) 15 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C
-> D-mandelonitrile (atypical) 15 3 ; O[C@H](C1=CC=CC=C1)C#N ; O[C@H](C1=CC=CC=C1)C#N
-> emodin (atypical) 15 1 OC(C=C(C=C1C(C2=C3C(O)=CC(O)=C2)=O)C)=C1C3=O
-> L-alaninol (atypical) 15 1 N[C@@H](C)CO
-> narthogenin (atypical) 15 1 [H][C@]1(O[C@@]2(OC[C@@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> propanolamine (atypical) 15 1 OCCCN
-> sarsasapogenin (atypical) 15 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 2-aminobenzamide (atypical) 14 1 C1=CC=C(C(=C1)C(=O)N)N
-> biotin (atypical) 14 3 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O ; C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 ; C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
-> eriodictyol (atypical) 14 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3
-> eugenol (atypical) 14 1 COC1=CC(CC=C)=CC=C1O
-> gitogenin (atypical) 14 1 C[C@@H]1[C@]2(OC[C@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]
-> gitoxigenin (atypical) 14 1 O=C1OCC([C@H]2[C@@H](O)C[C@]3(O)[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=C1
-> hydroquinone (atypical) 14 1 OC1=CC=C(O)C=C1
-> oleanolic acid (atypical) 14 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C
-> oxytrogenin (atypical) 14 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> quercetagetin (atypical) 14 1 OC1=CC2=C(C(C(O)=C(C3=CC=C(O)C(O)=C3)O2)=O)C(O)=C1O
-> strophanthidin (atypical) 14 1 C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)[C@]3(C=O)CC[C@H](O)C4)[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O
-> 7,3',4'-trihydroxy-isoflavone (atypical) 13 1 O=C1C(C2=CC(O)=C(O)C=C2)=COC3=C1C=CC(O)=C3
-> caloporoside aglycon (atypical) 13 1 C[C@H](CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1)O
-> cis-p-coumaric acid (atypical) 13 1 O=C(O)/C=C\c1ccc(O)cc1
-> cynanchogenin (atypical) 13 1 CC(/C(C)=C/C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@](C(C)=O)([H])CC4)=O)C
-> diosmetin (atypical) 13 1 COC1=C(O)C=C(C2=CC(C3=C(O)C=C(O)C=C3O2)=O)C=C1
-> ergosterol (atypical) 13 1 O[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)[C@@]3(C)CC4
-> geraniol (atypical) 13 3 C/C(C)=C\CC/C(C)=C/CO ; C/C(CC/C=C(C)\C)=C\CO ; CC(=CCC/C(=C/CO)/C)C
-> malvidin (atypical) 13 1 OC1=C(C2=CC(OC)=C(O)C(OC)=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> neoruscogenin (atypical) 13 1 [H][C@]1(O[C@](OCC2=C)(CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> proschiwalligenin PA3 (atypical) 13 1 CC1(C[C@@H]([C@@]2([C@@H]([C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O)CO)O)C
-> pyrocincholic acid (atypical) 13 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C)C)O
-> scutellarein (atypical) 13 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C=C2C3=CC=C(O)C=C3
-> sophoradiol (atypical) 13 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4CC(C)(C)C[C@H]5O
-> yamogenin (atypical) 13 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)[CH2]O)O
-> (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid (atypical) 12 1 O=C(O)/C=C/c1ccc(O)cc1
-> 20S,24S-epoxy-dammaran-3β,6α,12β,25-tetrol (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H]5C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> 3,7,11,15,19,23,27-heptamethyl-octacosa-2Z,6Z,10Z,14Z,18E,22E,26-heptaen-1-ol (atypical) 12 0
-> 3β,6α,16β,24(S),25-pentahydroxycycloartane (atypical) 12 1 C[C@H](CC[C@@H](O)C(C)(C)O)C4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C
-> abrisapogenol E (atypical) 12 1 C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)(CO)C[C@H]5O)([H])[C@@](C)(CO)[C@@H](O)CC1
-> biotin-PEG6-amine (atypical) 12 1 [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO)[C@@]1([H])NC(=O)N2
-> cyclamiretin A (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@@](C)(C=O)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> duranterectoside aglycon (atypical) 12 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)C[C@H](O)[C@@]2(O)C)O
-> furosta-5,25(27)-dien-1β,3β,22,26-tetrol (atypical) 12 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](O)C[C@@H](C5)O)C)C)OC1(CCC(=C)[CH2]O)O
-> paulic acid (atypical) 12 1 C/C=C(N=C=S)/C(=O)O
-> pennogenin (atypical) 12 1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
-> piceol (atypical) 12 1 CC(C1=CC=C(O)C=C1)=O
-> spergulagenic acid (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> trans-zeatin (atypical) 12 1 C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
-> tyrosol (atypical) 12 1 OCCC1=CC=C(O)C=C1
-> chichipegenin (atypical) 11 1 C[C@]5(C)C[C@H](O)[C@]4(CO)[C@@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> cichorigenin (atypical) 11 1 OC(C=C(OC1=O)C(C=C1)=C2)=C2O
-> cotylenol (atypical) 11 1 COC[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C
-> hesperetin (atypical) 11 1 O=C(C1=C(O/2)C=C(O)C=C1O)CC2=C3C=C(C(OC)=CC/3)O
-> isonarthogenin (atypical) 11 1 [H][C@]1(O[C@@]2(OC[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> isopimara-7,15-diene-3β,19-diol (atypical) 11 1 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CCC(O)[C@]3(C)CO
-> kudzusapogenol A (atypical) 11 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(CO)[C@@H](O)[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> nuatigenin (atypical) 11 1 C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@](C)(CO)O3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6
-> uzarigenin (atypical) 11 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)CC[C@@H]4C(CO5)=CC5=O)([H])C1
-> 25R-5α-furostan-2α,3β,22,26-tetrol (atypical) 10 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5
-> 25R-5α-furostan-3β,22,26-triol (atypical) 10 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)CC[C@H](O)C5
-> 25R-spirost-5-en-3β,26R-diol (atypical) 10 1 [H][C@]1(O[C@@]2(O[C@@H](O)[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> abrisapogenol B (atypical) 10 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](CO)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> hexahydroxydiphenic acid (atypical) 10 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=C(O)C=C2C(O)=O)C(C(O)=O)=C1
-> hydroxyhebevinogenin (atypical) 10 1 C/C(C)=C/CCC(C)C3C(O)CC4(C)C2C(O)/C=C/1C(CCC(O)C1(C)C)C2(C)CCC34C
-> isoliquiritigenin (atypical) 10 1 O=C(C(C=CC(O)=C1)=C1O)/C=C/C2=CC=C(O)C=C2
-> loganic acid aglycon (atypical) 10 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O
-> petunidin (atypical) 10 1 COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O
-> phloretin (atypical) 10 1 O=C(C1=C(C=C(C=C1O)O)O)CCC2=CC=C(O)C=C2
-> phytolaccagenic acid (atypical) 10 1 C[C@]1(C(OC)=O)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C
-> piceatannol (atypical) 10 1 OC1=C(O)C=C(C=C1)/C=C/C2=CC(O)=CC(O)=C2
-> polygalacic acid (atypical) 10 1 O[C@H]1[C@@H](O)C[C@@]2(C)C(CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@]4([H])CC(C)(C)CC5)[C@]1(C)CO
-> protoprimulagenin A (atypical) 10 1 C[C@@]12C(CC[C@]3(C)[C@]2([H])CC[C@@]4(OC5)[C@@]3(C)C[C@@H](O)[C@]65C4CC(C)(C)CC6)C(C)(C)[C@@H](O)CC1
-> stigmasterol (atypical) 10 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
-> sweroside aglycon (atypical) 10 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])CCO1
-> theveside aglycon (atypical) 10 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC=C2CO)O
-> tomatidine (atypical) 10 1 C[C@H]1CC[C@@]2(O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)C3[C@@H]2C)NC1
-> Δ16-digitoxigenin (atypical) 10 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1
-> (+)-1-hydroxy-pinoresinol (atypical) 9 1 OC1=C(OC)C=C([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1
-> (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 9 1 O[C@H]1C[C@@H](O)/C([C@H](O)[C@H]1O)=C\C#N
-> 25R-furost-5-en-1β,3β,22,26-tetrol (atypical) 9 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](O)C[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O
-> 25R-spirost-5-en-3β,17α,26R-triol (atypical) 9 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(O[C@@H](O)[C@H](C)CC6)O2
-> 3,4-dihydroxyphenylglycol (atypical) 9 2 OCC(O)c1ccc(O)c(O)c1 ; OCC(O)c1ccc(O)c(O)c1
-> 6-hydroxyluteolin (atypical) 9 1 O=C(C1=C(O)C(O)=C(O)C=C1O2)C=C2C3=CC(O)=C(O)C=C3
-> acacetin (atypical) 9 1 O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1C(O)=CC(O)=C3
-> baicalein (atypical) 9 1 O=C1C=C(C2=CC=CC=C2)OC3=C1C(O)=C(O)C(O)=C3
-> dihydrozeatin (atypical) 9 1 C/C(CCNC1=NC=NC2=C1NC=N2)/CO
-> hecogenin (atypical) 9 1 C[C@@H]1CC[C@]2(O[C@@]3([H])C[C@@]([C@@]4(C)[C@@]3([H])[C@@H]2C)([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O)OC1
-> inner core (atypical) 9 0
-> naphthalene-1,4,5-triol (atypical) 9 1 Oc1ccc(O)c2c1cccc2O
-> neofusapyrone aglycon (atypical) 9 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(O)=CC(O1)=O)C)C)CO)C
-> olean-12-en-3β,11α,16β,23,28-pentol (atypical) 9 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> saikogenin G (atypical) 9 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> tartronaldehydic acid acetal (atypical) 9 1 O[C@H]([CH](O)O)C(O)=O
-> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 8 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O
-> 10-hydroxy-oleoside aglycon (atypical) 8 1 O[C@H]1/C(C(C(C(O)=O)=CO1)CC(O)=O)=C/CO
-> 2,4-dihydroxy-6-pentadecanoylbenzoic acid (atypical) 8 1 CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC(O)=C1
-> 2-deoxystreptamine (atypical) 8 2 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O ; N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1
-> 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@@H](C)[C@H](O)[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H]
-> 25S-5β-furostan-3β,22α,26-triol (atypical) 8 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5
-> 25S-ruscogenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 5,6,8-trihydroxy-7-amino-hexanoic amide (atypical) 8 1 NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> 6-hydroxy-genistein (atypical) 8 1 O=C1C(C2=CC=C(C=C2)O)=COC3=C1C(O)=C(O)C(O)=C3
-> 6E,10E,14Z-20-hydroxy-geranyllinalool (atypical) 8 1 C=CC(C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C
-> acacic acid (atypical) 8 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5
-> acacic acid 21,28-lactone (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> agigenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> akebonoic acid (atypical) 8 1 C=C5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> anagalligenin A (atypical) 8 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O
-> ascosteroside C aglycon (atypical) 8 1 C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3CC4)C(C)C
-> cannogenin (atypical) 8 1 C[C@]12CC[C@H]3[C@@H](CC[C@@]4([H])[C@]3(C=O)CC[C@H](O)C4)[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O
-> chlorogenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> cinnamic alcohol (atypical) 8 1 C1=CC=C(C=C1)C=CCO
-> cleroda-3,14-dien-6S,13S-diol (atypical) 8 1 CC1=CCC[C@@]2([H])[C@](C)(CC[C@@](C=C)(O)C)[C@@H](C)C[C@H](O)[C@]12C
-> cyclocanthogenin (atypical) 8 1 C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
-> DDMP (atypical) 8 1 CC1=C(O)C(CC(O)O1)=O
-> demissidine (atypical) 8 1 C[C@@]12[C@@]([H])(C[C@@]3([H])[C@]2([H])[C@H](C)[C@]4([H])N3C[C@@H](C)CC4)[C@@](CC[C@]5([H])[C@@]6(CC[C@H](O)C5)C)([H])[C@]6([H])CC1
-> formononetin (atypical) 8 1 O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=CC(O)=C3
-> isopimara-7,15-diene-2α,3β,19-triol (atypical) 8 1 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3(CO)C)O)C3CC=C2C1)C=C
-> lipid A (atypical) 8 0
-> matairesinol (atypical) 8 1 COC1=C(O)C=CC(C[C@H]2COC([C@@H]2CC3=CC(OC)=C(O)C=C3)=O)=C1
-> mesembryanthemoidigenic acid (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(CO)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,16α,28-triol-30-oic acid (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,28-diol (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> oleoside aglycon (atypical) 8 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O
-> phialotide A, B, C, D aglycon (atypical) 8 1 OC(C(CC)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O
-> protobassic acid (atypical) 8 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@H](O)[C@H](O)[C@]5(CO)C
-> protoconstipatic acid (atypical) 8 1 C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O)[C@@H]1C(=O)O
-> purine (atypical) 8 4 c2ncc1nc[nH]c1n2 ; NC1=C2C(N=CN2)=NC=N1 ; NC1=C2C(NC=N2)=NC=N1 ; NC1=C2C(NC=N1)=NC=N2
-> saikogenin E (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> sinapic alcohol (atypical) 8 1 COC1=C(O)C(OC)=CC(/C=C/CO)=C1
-> soyasapogenol E (atypical) 8 1 C[C@@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O
-> tricetin (atypical) 8 1 O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
-> (+)-pinoresinol (atypical) 7 1 OC1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1
-> (-)-lyoniresinol (atypical) 7 1 OC1=C(OC)C=C2C[C@H](CO)[C@@H](CO)[C@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC
-> 16-hydroxyisopimar-7-en-19-oic acid (atypical) 7 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(CCO)C3
-> 16α-hydroxymedicagenic acid (atypical) 7 1 C[C@@]1(C(O)=O)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 2,4-dihydroxyphenol (atypical) 7 1 OC1=CC=C(O)C(O)=C1
-> 2,4-dinitrophenol (atypical) 7 1 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
-> 25S-furost-5-en-3β,22,26-triol (atypical) 7 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@H](C)[CH2]O)O
-> 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid (atypical) 7 2 O=C(O)CCCCCCC[C@H](O)C(=O)O ; O=C(O)CCCCCCC[C@H](O)C(=O)O
-> 3,4-dihydroxy-cis-cinnamic acid (atypical) 7 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1
-> 4-aminobutanol (atypical) 7 2 NCCCCO ; NCCCCO
-> 5-aminopentanol= SMILES NCCCC{1}CO (atypical) 7 0
-> 6-mercaptohexan-1-ol (atypical) 7 1 OCCCCCCS
-> 6R-linalool (atypical) 7 1 C/C(C)=C\CC[C@@](C)(O)C=C
-> all-trans-crocetin (atypical) 7 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C(=O)O)/C=C/C=C(C)/C(=O)O
-> chrysin (atypical) 7 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3
-> chrysoeriol (atypical) 7 1 O=C1C=C(C2=CC=C(O)C(OC)=C2)OC3=CC(O)=CC(O)=C13
-> cis-resveratrol (atypical) 7 1 Oc2ccc(/C=C\c1cc(O)cc(O)c1)cc2
-> complogenin (atypical) 7 1 C[C@@](CO)([C@](CC[C@@]([C@@]1(CC[C@]2([C@H](O)CC(C)(C[C@]2(C1=C3)[H])C)C)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O
-> coniferyl alcohol (atypical) 7 1 COC1=CC(/C=C/CO)=CC(O)=C1O
-> ginsenoside Rh2(R) aglycon (atypical) 7 1 C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@@](C)(C)C2CC[C@]34C
-> glaucogenin A (atypical) 7 1 C[C@]12C[C@@H](O)[C@H](O)CC1=CC[C@H]1C(=O)O[C@@H]3CO[C@]4(C)OC=C(CC[C@@H]12)[C@H]34
-> gymnemagenin (atypical) 7 1 O[C@@H]1[C@@]([C@@H](O)C2)(CO)[C@](CC(C)(C)[C@H]1O)([H])C3=CC[C@@]([C@](CC[C@@H]4O)(C)[C@]5([H])[C@]4(C)CO)([H])[C@](CC5)(C)[C@@]32C
-> HT2 toxin (atypical) 7 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=O
-> mussaenosidic acid aglycon (atypical) 7 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
-> N-(2-hydroxyethyl)-2-aminoethylphosphonic acid (atypical) 7 1 OP(CCNCCO)(O)=O
-> okanin (atypical) 7 1 O=C(C1=CC=C(O)C(O)=C1O)/C=C/C2=CC=C(O)C(O)=C2
-> phenolphthiocerol dimycocerosate (atypical) 7 1 CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCC(C)C(C)OC)CC(CCCCCCCCCCCCCCCCc1ccc(O)cc1)OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCC
-> pinoresinol (atypical) 7 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1
-> priverogenin B (atypical) 7 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])CC(C)(C)C[C@H](O)[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> putrescine (atypical) 7 1 NCCCCN
-> pyridoxine (atypical) 7 1 CC1=NC=C(C(CO)=C1O)CO
-> rubranol (atypical) 7 1 Oc2ccc(CCCC[C@@H](O)CCc1ccc(O)c(O)c1)cc2O
-> saikogenin D (atypical) 7 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> < untitled 0 > (atypical) 7 1 CN[C@H]6C(=O)N[C@@H]4Cc1ccc(cc1)Oc%11cc3cc(Oc2ccc(cc2Cl)C(O)C%10NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC4=O)c5cc(cc(O)c5Cl)Oc7cc6ccc7O)c8cccc(c8)c9c(O)cc(O)cc9[C@@H](C(=O)O)NC%10=O)c%11O
-> Δ16-adynerigenin (atypical) 7 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC=C5C6=CC(OC6)=O)O4
-> (+)-taxifolin (atypical) 6 1 O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O
-> (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (atypical) 6 1 CCCCCCCCCC(C)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO
-> (S)-convolvulinolic acid (atypical) 6 1 CCCC[C@@H](O)CCCCCCCCCC(=O)O
-> (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 6 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2
-> 12-hydroxy-all-trans-farnesol (atypical) 6 1 C/C(CC/C=C(CC/C=C(CO)\C)\C)=C\CO
-> 12-hydroxysaphenic acid (atypical) 6 1 CC(O)c2cccc3nc1c(C(=O)O)cccc1nc23
-> 1H-indole-2,3-diol (atypical) 6 1 OC1=C(O)C2=CC=CC=C2N1
-> 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one (atypical) 6 1 O=C1CC(O)C/C=C1/O
-> 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one (atypical) 6 2 OC1=CC2=C(C=C1)N(C(=O)C(O2)O)O ; OC1=C(O)C2=C(C=C1)N(C(=O)C(O2)O)O
-> 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] (atypical) 6 0
-> 25R-5α-furostan-3β,22α,26-triol (atypical) 6 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25S-5α-furostan-2α,3β,22,26-tetrol (atypical) 6 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5
-> 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid (atypical) 6 1 CC1(C)C[C@@H](O)[C@]2(C(O)=O)[C@H](O)C[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(C=O)C
-> 4-epihederagenin (atypical) 6 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C
-> 4-hydroxy-2-methylenebutanoic acid (atypical) 6 2 O=C(O)C(CCO)=C ; C=C(CCO)C(=O)O
-> 4-methylumbelliferone, hymecromone (atypical) 6 1 CC1=CC(OC2=C1C=CC(O)=C2)=O
-> 5-hydroxypyrogallol (atypical) 6 1 OC1=C(O)C(O)=CC(O)=C1
-> 6,7-trans-nerolidol (atypical) 6 1 CC(CC/C=C(CC/C=C(C)/C)\C)(O)C=C
-> 6-hydroxydaidzein (atypical) 6 1 O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
-> 6-hydroxykaempferol (atypical) 6 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C(O)=C2C3=CC=C(O)C=C3
-> 6R,9R-3-oxo-α-ionol (atypical) 6 1 O=C1CC(C)([C@H](C(C)=C1)/C=C/[C@@H](C)O)C
-> 7-oxoisopimara-8(9),15-diene-3β,19β-diol (atypical) 6 1 C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CCC(O)[C@]2(C)CO)=C1C3=O
-> alliogenin (atypical) 6 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6(O)C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> anagalligenin B (atypical) 6 1 C[C@]12C([C@@](C)([C@H](CC2)O)CO)CC[C@@]3([C@@]1(CC[C@@]45OC[C@]6([C@H]5CC(C)(CC6)C)[C@H](O)C[C@]43C)[H])C
-> aoba alcohol (atypical) 6 1 CC/C=C\CCO
-> auramycinone (atypical) 6 1 O[C@H]1C[C@@](C)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12
-> betulafolienetetrol B (atypical) 6 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> blumenol C (atypical) 6 1 O=C1CC(C)([C@H](C(C)=C1)CC[C@@H](C)O)C
-> C13 lipid analog (atypical) 6 0
-> carbonic acid (atypical) 6 1 OC(=O)O
-> cerebronic acid (atypical) 6 1 CCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> chrysopanol (atypical) 6 1 O=C1C2=C(C=C(C)C=C2O)C(C3=C1C(O)=CC=C3)=O
-> cimigenol (atypical) 6 1 C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13
-> cis-zeatin (atypical) 6 1 C/C(=C/CNC1=NC=NC2=C1NC=N2)/CO
-> cynafogenin (atypical) 6 1 C[C@]12C[C@@H](O)CC[C@]1(C)[C@]3(C)[C@@]([C@](CC[C@@H]4C(C)=O)(O)[C@]4(C)[C@H](OC(C5=CC=CC=C5)=O)[C@H]3OC(C)=O)(C)CC2
-> dimerumic acid (atypical) 6 1 C/C(CCO)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O
-> egonol (atypical) 6 1 COC1=C2C(=CC(=C1)CCCO)C=C(O2)C3=CC4=C(C=C3)OCO4
-> enterobactin (atypical) 6 0
-> flavaprenin (atypical) 6 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3
-> flavonol (atypical) 6 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3
-> fusapyrone aglycon (atypical) 6 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(C=C(O)O1)=O)C)C)CO)C
-> geniposidic acid aglycon (atypical) 6 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC=C2CO)O
-> gentiopicroside aglycon (atypical) 6 1 C=C[C@H]1[C@H](O)OC=C2C1=CCOC2=O
-> gentisein (atypical) 6 1 O=c2c1cc(O)ccc1oc3cc(O)cc(O)c23
-> glycitein (atypical) 6 1 O=C1C2=CC(OC)=C(O)C=C2OC=C1C3=CC=C(O)C=C3
-> hypolaetin (atypical) 6 1 O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
-> indole-3-acetic acid (atypical) 6 3 O=C(O)Cc1c[nH]c2ccccc12 ; O=C(O)Cc1c[nH]c2ccccc12 ; O=C(O)CC1=CNC2=C1C=CC=C2
-> isoscutellarein (atypical) 6 1 O=C(C1=C(C(O)=C(O)C=C1O)O2)C=C2C3=CC=C(O)C=C3
-> longispinogenin (atypical) 6 1 C[C@]1(C2=CC[C@]3([C@@]1(C)CC[C@@]4([C@]3(C)CC[C@@H](C4(C)C)O)[H])[H])C[C@@H]([C@@]5([C@]2(CC(C)(CC5)C)[H])CO)O
-> machaerinic acid (atypical) 6 1 O[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC([C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C)C(O)=O)(C)C)[H])[H])C
-> murolic acid (atypical) 6 1 C=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@@H](C)O)[C@H]1C(=O)O
-> nicotinic acid (N-linked) (atypical) 6 1 O=C(O)C1=C[N+]([H])=CC=C1
-> olean-12-en-2β,3β,28-triol (atypical) 6 1 CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> outer core (atypical) 6 0
-> oxalic acid (atypical) 6 1 O=C(O)C(=O)O
-> phenylacetothiohydroximate (atypical) 6 1 O/N=C(S)/CC1=CC=CC=C1
-> phialotide F, G, H aglycon (atypical) 6 1 OC(/C(C)=C/C(C(O)C(CC)C)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O
-> pinocembrin (atypical) 6 1 O=C1CC(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3
-> pseudojujubogenin (atypical) 6 1 C[C@]1(O)[C@H](/C=C(C)/C)CO[C@]2(C3)OC[C@]43[C@]5(C)CC[C@H]6C(C)(C)[C@@H](O)CC[C@@](C)6[C@H]5CC[C@@H]4[C@@H]12
-> quercitin (atypical) 6 0
-> scandoside aglycon (atypical) 6 1 O[C@H]1[C@H](C(C(O)=O)=CO[C@H]2O)[C@H]2C(CO)=C1
-> < untitled 1 > (atypical) 6 1 CC(C(N)C(=O)O)C(O)c1ccc(O)cn1
-> spirosta-5,25(27)-diene-1β,3β,23S,24S-tetrol (atypical) 6 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)[C@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> spirosta-5,25(27)-diene-1β,3β,23S-triol (atypical) 6 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> sulfurmycinone (atypical) 6 1 O[C@H]1C[C@@](CC(C)=O)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12
-> unspecified moiety (atypical) 6 0
-> urdamycinone E aglycon (atypical) 6 1 O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O)[C@]2(O)C3=O)C(C4=C(O)C=CC=C41)=O
-> yunganogenin C (atypical) 6 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> (+)-epipinoresinol (atypical) 5 1 COc1cc([C@H]2OC[C@@H]3[C@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O
-> (+)-syringaresinol (atypical) 5 1 COC1=CC([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)=C1O
-> (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (atypical) 5 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25/C=C\[C@]34OO5
-> (2S)-liquiritigenin (atypical) 5 1 O=C1C(C=CC(O)=C2)=C2O[C@H](C3=CC=C(O)C=C3)C1
-> (2S,3R)-3-hydroxy-2-methylbutanoic acid (atypical) 5 1 C[C@@H]([C@@H](C)O)C(=O)O
-> (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (atypical) 5 1 CCCCCCCCCC(O)(C)/C=C/C/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,4S)-N-(1-carboxyethyl)alanine (atypical) 5 1 C[C@H](N[C@H](C(O)=O)C)C(O)=O
-> (E)-3-[4-oxyphenyl]prop-2-eneisonitrile (atypical) 5 1 [C-]#[N+]/C=C/c1ccc(O)cc1
-> (R)-3-aminobutyric acid (atypical) 5 2 C[C@H](CC(=O)O)N ; C[C@@H](N)CC(O)=O
-> (S)-peucedanol (atypical) 5 1 CC([C@@H](O)CC1=C(O)C=C2C(C=CC(O2)=O)=C1)(O)C
-> 11-(anthracen-9-ylmethoxy)undecan-1-diol (atypical) 5 0
-> 16-oxodammar-23-en-3β,20S,25,30-tetrol (atypical) 5 1 CC(C)(C1CC[C@@]([C@](C2)3CO)4C)[C@@H](O)CC[C@]1(C)[C@@]4([H])CC[C@]3([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)C2=O
-> 2,16-dihydroxyhexadecanoic acid (atypical) 5 1 OCCCCCCCCCCCCCCC(O)C(O)=O
-> 2,4,5-trichlorophenol (atypical) 5 1 OC1=CC(Cl)=C(Cl)C=C1Cl
-> 2,4,7-triamino-5-hydroxyoctandioic acid (atypical) 5 3 C(C(C(CC(C(=O)O)N)O)N)C(C(=O)O)N ; C(C(C(CC(C(=O)O)N)O)N)C(C(=O)O)N ; NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O
-> 2,4-dichlorophenol (atypical) 5 1 ClC1=CC=C(O)C(Cl)=C1
-> 23-oxo-olean-12-en-3β,16α,22α,28-tetrol (atypical) 5 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 23S,24S-dihydroxy-25S-ruscogenin (atypical) 5 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@H](O)[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-5α-furostan-3β,22,26-triol (atypical) 5 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)CC[C@H](O)C5
-> 25S-5β-furostan-3β,22,26-triol (atypical) 5 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5
-> 2S-aminododecanol (atypical) 5 1 OC[C@@H](N)CCCCCCCCCC
-> 2β,23-dihydroxy-acacic acid 21,28-lactone (atypical) 5 1 C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3,4,7,8-tetrahydroxy-ethylbenzene (atypical) 5 1 OC1=CC=C([CH](O)CO)C=C1O
-> 3,4-dichloroaniline (atypical) 5 1 NC1=CC=C(Cl)C(Cl)=C1
-> 3-oxo-isopimara-7(8),15-diene-19-ol (atypical) 5 1 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3(CO)C)=O)C3CC=C2C1)C=C
-> 34-carboxyl-bacteriohopane-32,33-diol (atypical) 5 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1
-> 4-azaoctane-1,8-diamine (atypical) 5 1 NCCCNCCCCN
-> 4-hydroxy-benzyl-carbamate (atypical) 5 1 O=C(O)NCC1=CC=C(O)C=C1
-> 5,5-trans-fused cyclic lactone euphane triterpene (atypical) 5 1 C/C(C)=C\C(=O)C[C@H]5C(=O)OC4C[C@]3(CO)/C2=C/CC1[C@](C)(CC[C@@H](O)[C@@]1(C)C(=O)O)C2C[C@H](O)[C@@]3(C)C45
-> 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene (atypical) 5 1 C/C1=C(CCC(C)O)/C(C)(C)CC(O)C1
-> 5α-spirostan-2α,3β,6β-triol (atypical) 5 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 6-allyl-1,3-benzodioxol-5-ol (atypical) 5 1 C=CCc1cc2c(cc1O)OCO2
-> 6-deoxy-heptitol (atypical) 5 1 OCC(C(C(C(CCO)O)O)O)O
-> 6-hydroxyhexanoic acid (atypical) 5 4 C(CCC(=O)O)CCO ; C(O)CCCCC(=O)O ; O=C(O)CCCCCO ; O=C(O)CCCCCO
-> 6-sulfanylhexanol (atypical) 5 1 OCCCCCCS
-> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 5 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O
-> 7-hydroxycoumarin (atypical) 5 1 C1=CC(=CC2=C1C=CC(=O)O2)O
-> 7-methyllumazine (atypical) 5 1 O=C1C2=NC=C(C)NC2=NC(N1)=O
-> 8-epikingisidic acid aglycon (atypical) 5 1 C[C@@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)CC(O1)=O
-> 8E-decaene-4,6-diyn (atypical) 5 1 C/C=C/C#CC#CCCCO
-> acrylic acid (atypical) 5 1 C=CC(=O)O
-> allo-murolic acid (atypical) 5 1 C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O)[C@H]1C(=O)O
-> betanin (atypical) 5 1 OC(C=C1/2)=C(O)C=C1CC(C([O-])=O)[N+]2=C/C=C3C=C(C(O)=O)NC(C(O)=O)C/3
-> carnemycin A, B, C aglycon (atypical) 5 1 CC/C=C/C=C/CCC1=C(C(O)=O)C(O)=CC(O)=C1
-> cerevisterol (atypical) 5 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]4CCC3/C2=C/[C@@H](O)[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C
-> cincholic acid (atypical) 5 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O
-> CoA (substituted at S) (atypical) 5 0
-> collinsogenin (atypical) 5 1 CC1(C)CC[C@]2(C(O)=O)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
-> coroglaucigenin (atypical) 5 1 C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35CO)O
-> damarenediol II (atypical) 5 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
-> debenzoylpaeoniflorigenin (atypical) 5 1 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O)O
-> digoxigenin (atypical) 5 1 O=C1OCC([C@H]2CC[C@]3(O)[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])C[C@@H](O)[C@]23C)=C1
-> gossypetin (atypical) 5 1 O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=C(O)C(O)=CC(O)=C31
-> hispidulin (atypical) 5 1 COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
-> hosenkol A (atypical) 5 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@@]5([H])[C@@H](C)CO)CC[C@H](O)[C@]1(CO)C
-> kijanolide (atypical) 5 1 C/C3=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)C[C@]12OC(=O)/C(=C2/O)C(=O)[C@]5(C)[C@H]3/C=C\[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]45
-> lariciresinol (atypical) 5 1 OC1=C(OC)C=C(C2C(C(CO2)([H])CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1
-> laricytrin (atypical) 5 1 OC1=C(C2=CC(OC)=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> limocitrin (atypical) 5 1 COC1=C(O)C=CC(C2=C(O)C(C3=C(C(OC)=C(O)C=C3O)O2)=O)=C1
-> liquiritic acid (atypical) 5 1 O[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@@](C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O
-> mogrol (atypical) 5 1 C[C@@H](CC[C@H](O)C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C
-> naphthalene-1,8-diol (atypical) 5 3 OC1=C2C(O)=CC=CC2=CC=C1 ; Oc1cccc2cccc(O)c12 ; Oc1cccc2cccc(O)c12
-> neogitogenin (atypical) 5 1 C[C@@H]1[C@]2(OC[C@@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]
-> olean-12-en-2β,3β,16α,24-tetrol-28-oic acid (atypical) 5 1 C[C@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,16β,22β,24-tetrol (atypical) 5 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@@H](O)[C@@](C)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> periplogenin (atypical) 5 1 O=C1OCC([C@@H](CC2)[C@]3(C)[C@@]2(O)[C@@H]4CC[C@](C[C@H](CC5)O)(O)[C@@]5(C)[C@H]4CC3)=C1
-> protobassic acid28 (atypical) 5 0
-> rotundic acid (atypical) 5 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C
-> saikogenin B (atypical) 5 1 C[C@]1(C2=CC=C3[C@@]1(C)CC[C@@]4([C@]3(C)CC[C@@H](C4(C)C)O)[H])C[C@@H]([C@]5(CO)[C@@]2([H])CC(C)(CC5)C)O
-> saikogenin C (atypical) 5 1 C[C@@]12C[C@@H]([C@]3(CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@@H]([C@@]5(C)C)O)[H])[H])O
-> schidigeragenin C (atypical) 5 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6
-> < untitled 2 > (atypical) 5 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3[C@H]4O
-> < untitled 3 > (atypical) 5 1 CCCCCC[C@@H](O)C/C=C\CCCC(=O)O
-> < untitled 4 > (atypical) 5 1 N=C1NCC([C@H](O)[C@@H](N)C(=O)O)N1
-> stemphol (atypical) 5 1 CCCCCC1=CC(O)=C(C(O)=C1)CCCC
-> stillingic acid (atypical) 5 1 CCCCC/C=C\C=C\C(=O)O
-> swertiamarine aglycon (atypical) 5 1 C=C[C@H]1[C@H](O)OC=C2[C@@]1(O)CCOC2=O
-> tenacigenin B (atypical) 5 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(O4)[C@]2([H])[C@H](O)[C@@H](O)[C@@]5(C)[C@]34CC[C@@]5([H])C(C)=O)([H])C1
-> viburtinoside II aglycon (atypical) 5 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@]2(O)CO)([H])C(CO)=CO1)=O
-> (+)-isolariciresinol (atypical) 4 1 COc3cc([C@H]2c1cc(O)c(OC)cc1C[C@@H](CO)[C@H]2CO)ccc3O
-> (-)-rhododendrol (atypical) 4 2 C[C@@H](O)CCc1ccc(O)cc1 ; C[C@@H](O)CCc1ccc(O)cc1
-> (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (atypical) 4 1 CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (atypical) 4 1 CCCCCCCC/C(C)=C/CCC/C=C/[C@H](O)[C@@H](N)CO
-> (3R)-3-hydroxy-5-phenylpentanoic acid (atypical) 4 1 O=C(O)C[C@H](O)CCC1=CC=CC=C1
-> (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (atypical) 4 1 CC(=O)c1c(O)cc(O)c2C(=O)O[C@H](/C=C/C=C/C=O)Cc12
-> (6S,9S)-vomifoliol (atypical) 4 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@H](C)O)C
-> (E,E)-farnesol (atypical) 4 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO
-> (R)-3-hydroxy-undecanoic acid (atypical) 4 1 CCCCCCCC[C@@H](O)CC(O)=O
-> (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (atypical) 4 1 C/C=C/C=C/C=C/[C@@H]1CC2=C(C(O)=CC(O)=C2C(O1)=O)C
-> (S)-4-hydroxymandelonitrile (atypical) 4 2 c1cc(ccc1[C@@H](C#N)O)O ; c1cc(ccc1[C@@H](C#N)O)O
-> 1,4-dihydroxy-2-cyclopentene-1-carbonitrile (atypical) 4 1 N#CC1(O)/C=C\C(O)C1
-> 1-methyl -D-prolinamide (atypical) 4 1 C1C[C@@H](NC1)C
-> 11-chloroarcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4c(Cl)cccc4c56
-> 125I Bolton-Hunter reagent (atypical) 4 1 NC(=O)CCC2=CC=C(C(I)=C2)O
-> 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin (atypical) 4 1 C=C1C[C@H]([C@H]2[C@H](CO)C(O[C@@H]2[C@H]3C([C@H](C[C@@H]13)O)=C)=O)O
-> 13-hydroxymethyl-betolide (atypical) 4 1 C[C@@]12C3=C4C(C(O[C@@H]4O)=O)=C(CO)C(O)=C3CC[C@@]1([H])C(C)(C)CCC2
-> 15-hydroxysarsasapogenin (atypical) 4 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)[C@H](O)[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 16-epi-acacic acid 21,28-lactone (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@](O6)([H])C[C@@](C6=O)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 16-hydroxynorisopimar-7-en-4-ol (atypical) 4 1 C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(CCO)C3)([H])[C@](C)(O)CCC1
-> 16α-hydroxygypsogenic acid (atypical) 4 1 CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
-> 16α-hydroxyisolineolon (atypical) 4 0
-> 17-hydroxy-ricinoleic acid (atypical) 4 1 CC(O)CCCCC(O)C/C=C/CCCCCCCC(=O)O
-> 18R-hydroxydihydroalloprotolichesterinic acid (atypical) 4 1 C[C@@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H]1C(=O)O
-> 18S-hydroxyneodihydroprotolichesterinic acid (atypical) 4 1 C[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O
-> 19-hydroxyisopimara-7,15-dien-3-one (atypical) 4 1 C=C[C@@]3(C)CC[C@H]1/C(=C\CC2[C@@](C)(CO)C(=O)CC[C@]12C)C3
-> 19-oxo-dammar-24-en-3β,20S-diol (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C=O)[C@@]3([H])CC[C@]4([H])[C@@H]([C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12
-> 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
-> 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
-> 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
-> 2,2-dihydroxypropane (atypical) 4 1 CC(O)(O)C
-> 2,3,4-trihydroxybutanoic acid (atypical) 4 1 OCC(O)C(O)C(O)=O
-> 2,3-dihydroxybenzoic acid (atypical) 4 1 O=C(O)C1=C(O)C(O)=CC=C1
-> 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid (atypical) 4 1 N[C@H](C(O)=O)C[C@@H](N)[C@H](O)C[C@H](N)C(O)=O
-> 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester (atypical) 4 1 O=C(OCC1=CC=CC=C1O)C2=C(O)C=CC=C2O
-> 2-heptyl-4,6-dihydroxybenzoic acid (atypical) 4 1 OC1=CC(O)=CC(CCCCCCC)=C1C(O)=O
-> 20R-protopanaxatriol (atypical) 4 1 O[C@H]1[C@@]([C@]([C@](CC/C=C(C)\C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O
-> 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H](O)C5(C)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> 21-deoxytrillenogenin (atypical) 4 1 C[C@H]1CO[C@@]2([C@@H](O)[C@@H]1O)[C@@H](C)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2
-> 23-hydroxylongispinogenin (atypical) 4 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 25R-furost-5-en-3β,17α,22,26-tetrol (atypical) 4 1 C[C@H]1[C@@]2(O)[C@@H](OC1(O)CC[C@H](CO)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC[C@H](O)C5
-> 25S-furost-5-en-3β,22α,26-triol (atypical) 4 1 C[C@H]1[C@@H]2[C@H](C[C@]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)[CH2]O)O
-> 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid (atypical) 4 2 O=C(O)CCC[C@H](O)C(=O)O ; O=C(O)CCC[C@H](O)C(=O)O
-> 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid (atypical) 4 1 O[C@@H]1C[C@@]2(C)[C@H](C(C)(C)[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4C(C(C)(C)CC5)=O
-> 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid (atypical) 4 1 C[C@@H]5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)C1CC[C@]23C)[C@@H]4[C@]5(C)O
-> 3',4',5'-tridemethylpodophyllotoxin (atypical) 4 1 O=C1OC[C@@H]2[C@H](C3=C([C@H]([C@@H]12)C4=CC(O)=C(O)C(O)=C4)C=C5OCOC5=C3)O
-> 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol (atypical) 4 1 OC/C=C(C)/CC/C=C(C)/CCC[C@H](C)CO
-> 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid (atypical) 4 1 CC1(C)CC[C@]2(C(O)=O)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]6(C)[C@@H](OC[C@H]6O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
-> 3β-tomatid-5-enol (atypical) 4 1 [H][C@]1(O[C@]2(NC[C@@H](C)CC2)[C@@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 4'-hydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 4,4'-diapolycopenedioic acid (atypical) 4 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O
-> 4-(1,2-dihydroxyethyl)benzene-1,2-diol (atypical) 4 1 OC(CO)C1=CC(O)=C(O)C=C1
-> 4-(2-hydroxyethyl)-resorcinol (atypical) 4 1 OC1=CC(O)=C(CCO)C=C1
-> 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol (atypical) 4 1 OC1=CC(C)=C(OC2=CC(O)=CC(C)=C2)C(O)=C1
-> 4E,8E-sphingadienine-C18 (atypical) 4 1 CCCCCCCCC/C=C/CC/C=C/C(O)C(N)CO
-> 5,6,7,8-tetrahydroxycoumarin (atypical) 4 1 O=C1OC2=C(C(O)=C(O)C(O)=C2O)C=C1
-> 5,6-dihydrolineolon (atypical) 4 1 CC([C@@H]1CC[C@]2(O)[C@]3(O)CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> 5,7,8-trihydroxycoumarin (atypical) 4 1 O=C1OC2=C(C(O)=CC(O)=C2O)C=C1
-> 5,7-dihydroxy-2-isopropylchromone (atypical) 4 1 CC(C)c1cc(=O)c2c(O)cc(O)cc2o1
-> 5α-spirost-25(27)-en-1β,3α-diol (atypical) 4 1 C=C1CCC6(OC1)OC5CC4C3CCC2C[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> 6,8-dihydroxy-3-hydroxymethylisocoumarin (atypical) 4 2 O=c1oc(CO)cc2cc(O)cc(O)c12 ; O=c1oc(CO)cc2cc(O)cc(O)c12
-> 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone (atypical) 4 1 Cc3c(O)c(C)c2OC(c1cc(O)ccc1O)CC(=O)c2c3O
-> 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid (atypical) 4 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O
-> 6S-linalool (atypical) 4 1 C/C(C)=C\CC[C@](C)(O)C=C
-> 6α-hydroxygeniposidic acid aglycon (atypical) 4 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@@H](O)C=C2CO)O
-> 6β-hydroxy-boschnaloside aglycon (atypical) 4 1 C[C@]1([H])C[C@](O)([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H]
-> 7-hydroxy-5-methoxy-4,6-dimethylphthalide (atypical) 4 1 COc2c(C)c(O)c1C(=O)OCc1c2C
-> 7-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC(O)=C2)C3=CC=CC=C3
-> 8-aminooctyl-BODIPY conjugate (atypical) 4 1 CC1=C2C=C3C=CC(CCC(NCCCCCCCCO)=O)=[N+]3[B-](F)(F)N2C(C)=C1
-> 8-epidesacylcynaropicrin (atypical) 4 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> adynerigenin (atypical) 4 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC[C@@H]5C6=CC(OC6)=O)O4
-> arabinogalactan (atypical) 4 0
-> arcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4ccccc4c56
-> asperuloside aglycon (atypical) 4 1 OCC1=C[C@H]2[C@H]3[C@@H]1[C@H](O)OC=C3C(O2)=O
-> azide (atypical) 4 0
-> brassicasterol (atypical) 4 1 C[C@]12C(C[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C
-> brassinolide (atypical) 4 1 O[C@@H](C[C@]12[H])[C@@H](C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)[C@H]([C@@H]([C@H](C(C)C)C)O)O)CC[C@@]4([H])[C@]3([H])COC1=O)O
-> C28-HPA (atypical) 4 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> camelliagenin A (atypical) 4 1 CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
-> campesterol (atypical) 4 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1
-> castasterone (atypical) 4 1 C[C@H]([C@@H](O)[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)C[C@@H](O)[C@@H](O)C4)=O
-> catechol (atypical) 4 1 OC1=CC=CC=C1O
-> cis-miyabenol C (atypical) 4 1 OC(C=C1)=CC=C1[C@@H](O2)[C@@H](C3=CC(O)=CC4=C3[C@@H](C5=CC(O)=CC(O)=C5)[C@H](C6=CC=C(O)C=C6)O4)C7=C2C=C(O)C=C7/C=C\C8=CC=C(O)C=C8
-> clerosterol (atypical) 4 1 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
-> colletobredin aglycon (atypical) 4 1 CCCCC[C@H]1CC2=C(C(O)=C(C(O)=C2CO1)C)C
-> conduritol F (atypical) 4 1 O[C@H]1/C=C\[C@@H](O)[C@H](O)[C@H]1O
-> coniferol (atypical) 4 1 COC1=CC(/C=C/CO)=CC=C1O
-> core oligosaccahride (atypical) 4 0
-> curcumin (atypical) 4 1 COC1=CC(/C=C/C(CC(/C=C/C2=CC=C(C(OC)=C2)O)=O)=O)=CC=C1O
-> deacetylnomilinic acid (atypical) 4 1 O[C@H](CC(=O)O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@](C)([C@@H](O)c1ccoc1)C21O[C@@H]1C(=O)O
-> deoxyneofusapyrone aglycon (atypical) 4 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(O)=CC(O1)=O)C)C)C)C
-> digitalis-like aglycon (atypical) 4 0
-> epicoccamide aglycon (atypical) 4 1 O=C1C(N(C(O)=C1C(C(CCCCCCCCCCCCCCO)C)=O)C)C
-> epipyrone aglycon (atypical) 4 1 CCC(CC(/C=C(C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=CC(O)=C(C(O1)=O))C)C)C
-> F-16438 A aglycon (atypical) 4 1 C[C@H](CCCCCCCCCCCCCC(=O)CC1=C(C(O)=O)C(O)=CC=C1)O
-> halorosellin B aglycon (atypical) 4 1 O=C3O/C(=C)C(c2c3c(O)cc(O)c2C)C
-> hexadecanol (atypical) 4 1 CCCCCCCCCCCCCCCCO
-> hirsutanonol (atypical) 4 1 O=C(CCc1ccc(O)c(O)c1)C[C@@H](O)CCc2ccc(O)c(O)c2
-> hosenkol B (atypical) 4 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@]5([H])[C@H](C)CO)CC[C@H](O)[C@]1(CO)C
-> hovenolactone (atypical) 4 1 C/C(C)=C\[C@H](O)C[C@@]1(C)[C@H]([C@H]2CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]25CC(OC5)=O)O1
-> hypoxanthine (atypical) 4 3 O=c1[nH]cnc2[nH]cnc12 ; O=c1nc[nH]c2[nH]cnc12 ; O=c1[nH]cnc2[nH]cnc12
-> ilexgenin B (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> ilexosapogenin A (atypical) 4 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C
-> indigotide B aglycon (atypical) 4 1 C[C@@H]1OC2=CC3=C(C(O)=C2C([C@H]1C)=O)C(O)=CC(O)=C3
-> indigotide G, H aglycon (atypical) 4 1 C[C@H]1OC2=CC3=C(C(O)=C2C([C@@H]1C)=O)C(O)=CC(O)=C3
-> lucidin (atypical) 4 1 O=C(C1=CC(O)=C(CO)C(O)=C12)C3=CC=CC=C3C2=O
-> lumichrome (atypical) 4 1 CC1=CC(N=C2C(N3)=O)=C(C=C1C)NC2=NC3=O
-> lunalide aglycon (atypical) 4 1 CCC(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)C(=O)OC
-> macrophyllosaponins aglycon (atypical) 4 1 O[C@H]1C[C@H](O)[C@]23C[C@]24CC[C@]5(C)C([C@@H](CC[C@H](O)C(C)(O)C)C)CC[C@@]5(C)C4[C@@H](O)CC3C1(C)C
-> maesasaponin core aglycon (atypical) 4 1 C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4([C@@H](O)O5)[C@@H](O)[C@@H]6O
-> malbrancheogenin (atypical) 4 1 CC(O)([C@@H]1CC[C@@]2(C)[C@]3([H])CC[C@@](C4=C[C@@]5(C)[C@](O[C@H](C(C)(O)C)CC5)([H])CC4)([H])[C@@]3(C)C[C@@H](O)[C@]2([H])O1)C
-> N-methyl-4-propyl-L-proline (atypical) 4 1 CCC[C@@H]1C[C@@H](C(=O)O)N(C)C1
-> N6-isopent-2-enyladenine (atypical) 4 1 C/C(C)=C/CNC1=C2C(N=CN2)=NC=N1
-> neotigogenin (atypical) 4 1 C[C@H]1CCC2(OC1)OC3CC4C5CCC6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C
-> neriumogenin A (atypical) 4 1 O[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C([CH](O)O5)=CC5=O)([H])C1
-> nortangeretin (atypical) 4 1 O=C(C1=C(O)C(O)=C(O)C(O)=C1O2)C=C2C3=CC=C(O)C=C3
-> olean-12-en-3β,11α,16α,23,28-pentol (atypical) 4 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,22β-diol-29-oic acid (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> p-coumaric alcohol (atypical) 4 0
-> p-coumaryl alcohol (atypical) 4 0
-> pelargonin (atypical) 4 0
-> phenylethane-3,4,7,8-tetrol (atypical) 4 1 OCC(O)C1=CC(O)=C(O)C=C1
-> phloroglucinol (atypical) 4 2 Oc1cc(O)cc(O)c1 ; c1c(cc(cc1O)O)O
-> polycavernoside A aglycon (atypical) 4 1 C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C)[C@@H](O)C[C@@H](CC([C@]1(O)O2)=O)O3)=O
-> pregn-5-en-3β,20α-diol (atypical) 4 1 C[C@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> pregna-5,16-dien-1β,3β-diol-20-one (atypical) 4 1 C[C@@]12C(CC=C2C(C)=O)C3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)C3CC1
-> serratagenic acid (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> siaresinol (atypical) 4 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5
-> < untitled 5 > (atypical) 4 1 C[C@@H]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC[C@]2(O)C
-> < untitled 6 > (atypical) 4 1 CC(O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO
-> < untitled 7 > (atypical) 4 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O
-> < untitled 8 > (atypical) 4 1 NC(CC(O)c1ccc(O)cn1)C(=O)O
-> soladulcidine (atypical) 4 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
-> spinasta-7,22-diene (atypical) 4 1 CC(C)[C@H](C)/C=C/C(C)C4CCC3/C2=C/CC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C
-> strictosidinic acid aglycon (atypical) 4 1 C=C[C@@H]1[C@H](C[C@H]2C3=C(C4=CC=CC=C4N3)CCN2)C(C(O)=O)=CO[C@H]1O
-> syringaresinol (atypical) 4 1 COC1=CC(C2C3COC(C4=CC(OC)=C(O)C(OC)=C4)C3CO2)=CC(OC)=C1O
-> syringetin (atypical) 4 1 OC1=C(C2=CC(OC)=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> thiophenol (atypical) 4 0
-> trans-zeatin (9-protonated) (atypical) 4 1 OC/C(C)=C/CNC1=C2NC=[N+]([H])C2=NC=N1
-> tricin (atypical) 4 1 COC1=C(O)C(OC)=CC(C2=CC(C3=C(O)C=C(O)C=C3O2)=O)=C1
-> urospermal A (atypical) 4 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\CO
-> vanillic acid (atypical) 4 1 COC1=CC(C(O)=O)=CC=C1O
-> virescenoside V, Z14 aglycon (atypical) 4 1 C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]1(C)[C@H]2CC3
-> vomifoliol (atypical) 4 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@@H](C)O)C
-> woorenoside I-IV aglycon (atypical) 4 1 COC1=CC(/C=C/CO)=CC2=C1O[C@@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@@H]2CO
-> zearalenone (atypical) 4 1 C[C@H]1CCCC(CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)=O
-> γ-rhodomycinone (atypical) 4 1 CCC4(O)CCc3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3C4O
-> (+)-abscisic acid (atypical) 3 1 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
-> (+)-corynomycolic acid (atypical) 3 1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O
-> (+)-fraxiresinol (atypical) 3 1 COC1=CC([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)=CC(OC)=C1O
-> (+)-lariciresinol (atypical) 3 1 OC1=C(OC)C=C([C@@H]2C(C(CO2)CC3=CC(OC)=C(O)C=C3)CO)C=C1
-> (+)-lyoniresinol (atypical) 3 1 OC1=C(OC)C=C2C[C@@H](CO)[C@H](CO)[C@@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC
-> (+)-medioresinol (atypical) 3 1 COc4cc([C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c3cc(OC)c(O)c(OC)c3)ccc4O
-> (+)-oleuropeic acid (atypical) 3 1 O=C(O)C1=CC[C@H](C(C)(O)C)CC1
-> (+)-rhododendrol (atypical) 3 1 C[C@H](O)CCc1ccc(O)cc1
-> (+/-)-abscisic acid (atypical) 3 1 CC1=CC(=O)CC([C]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
-> (-)-dehydrodiconiferyl alcohol (atypical) 3 1 COc3cc([C@@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@H]2CO)ccc3O
-> (-)-olivil (atypical) 3 1 OC1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)(O)CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1
-> (20L,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> (20R,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@H]6C
-> (22E)-ergosta-7,22-diene-3β,5α,6β-triol (atypical) 3 1 [H][C@@]12CC[C@]([C@@]1(C)CC[C@@]3([H])C2=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)([H])[C@H](C)/C=C/[C@H](C)C(C)C
-> (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (atypical) 3 1 O[C@H](C1)CC[C@@]2(C)[C@@]1(OO3)C=C[C@@]43C2=CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@H](/C=C/[C@H](C)C(C)C)C
-> (25R)-5β-spirostan-3β-ol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> (25S)-furost-5-en-1β,3β,22,26-tetrol (atypical) 3 1 O[C@]1([C@@H](C)[C@H]2[C@H](C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)[C@H](O)C[C@H](O)C5)O1)CC[C@H](C)CO
-> (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (atypical) 3 1 OC/C=C(C)/CC/C=C(C)/CO
-> (2R)-2-(1H-indol-3-yl)propanoic acid (atypical) 3 1 C[C@H](C1=CNC2=CC=CC=C12)C(O)=O
-> (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (atypical) 3 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O
-> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (atypical) 3 1 C/C(CCCCCCCCCCCC)=C\CC/C=C/[C@H]([C@H](CO)N)O
-> (3R)-oct-1-en-3-ol (atypical) 3 1 C=C[C@@H](CCCCC)O
-> (3R,5R)-3,5-dihydroxydecanoic acid (atypical) 3 2 CCCCC[C@H](C[C@H](CC(O)=O)O)O ; CCCCC[C@H](C[C@H](CC(O)=O)O)O
-> (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (atypical) 3 1 C[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)C[C@@]2(C)C
-> (3β,5β,25S)-furost-20(22)-en-3,26-diol (atypical) 3 1 [H][C@]1(OC(CC[C@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> (4S)-4,5,8-trihydroxytetralone (atypical) 3 1 OC1=C2C([C@@H](O)CCC2=O)=C(O)C=C1
-> (R)-peucedanol (atypical) 3 1 CC([C@H](O)CC1=C(O)C=C2C(C=CC(O2)=O)=C1)(O)C
-> (S)-3,4-dihydroxy-2-methylenebutanoic acid (atypical) 3 1 C=C(C(=O)O)[C@H](O)CO
-> (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 3 2 OC1=CC=C(C/C(S)=N/OS(=O)(O)=O)C=C1 ; O=S(O/N=C(S)/CC1=CC=C(O)C=C1)(O)=O
-> (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone (atypical) 3 1 O=C(c1ccc(O)cc1O)[C@H](O)Cc2ccc(O)c(O)c2
-> 1-hydroxy-6R-linalool (atypical) 3 1 C=C[C@](C)(O)CC/C=C(C)/CO
-> 1-hydroxymatairesinol (atypical) 3 0
-> 10-hydroxyoleoside aglycon (atypical) 3 1 O=C(O)C[C@@H]1C(C(=O)O)=CO[C@@H](O)/C1=C/CO
-> 11(S)-convolvulinolic acid (atypical) 3 1 CCC[C@@H](CCCCCCCCCC(=O)O)O
-> 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide (atypical) 3 1 CC1=C(C)C(O[C@@H]([C@]([C@]2(O)C[C@H](O)[C@]34[C@]2(C)CC[C@H]5[C@@]3([H])CC=C6[C@]5(C)C(C[C@H](O)C6)=O)(O4)C)C1)=O
-> 15-deoxoeucosterol (atypical) 3 1 CCC([C@H](C[C@H]1C)O[C@]21CC[C@@]([C@]2(C)CC3)(C)C4=C3[C@]5(C)[C@](CC4)([H])[C@](CO)(C)[C@@H](O)CC5)=O
-> 16α-hydroxy-olean-12-en-30,28β-lactone (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]6(C)C2C/C=C\5C3C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]56C
-> 16α-hydroxy-protobassic acid (atypical) 3 1 C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H]
-> 18S-hydroxydihydroprotolichesterinic acid (atypical) 3 1 C[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O
-> 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid (atypical) 3 1 CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O
-> 1H-indole-3-acetonitrile (atypical) 3 1 N#CCc1c[nH]c2cccc(O)c12
-> 2',3,4,4'-tetrahydroxychalcone (atypical) 3 1 O=C(C1=CC=C(C=C1O)O)/C=C/C2=CC(O)=C(O)C=C2
-> 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan (atypical) 3 1 OCCC1=C(C=CC2=C1O[C@H](C3=C(O)C=C(O)C=C3)CC2)O
-> 2'-hydroxy-genistein (atypical) 3 1 O=C1C(C2=CC=C(O)C=C2O)=COC3=C1C(O)=CC(O)=C3
-> 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene (atypical) 3 1 Oc3cc2CCc1cc(O)c(O)c(O)c1c2cc3O
-> 2,3-butanediol (atypical) 3 1 CC(O)C(O)C
-> 2,3-dihydro-S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CCCC(C)C(=O)O
-> 2,4,6-trihydroxyacetophenone (atypical) 3 2 OC1=CC(O)=CC(O)=C1C(C)=O ; CC(=O)c1c(O)cc(O)cc1O
-> 2,4-dihydroxybenzophenone (atypical) 3 1 O=C(C1=C(O)C=C(O)C=C1)C2=CC=CC=C2
-> 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid (atypical) 3 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\C(=O)O
-> 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one (atypical) 3 2 OC1=CC2=C(C=C1)NC(=O)C(O2)O ; OC1=C(O)C2=C(C=C1)NC(=O)C(O2)O
-> 2-(1,2-dihydroxyethoxy)propane-1,3-diol (atypical) 3 1 OCC(O)OC(CO)CO
-> 2-(2-hydroxyphenyl)-ethanol (atypical) 3 1 OC1=CC=CC=C1CCO
-> 2-(4-trifluoroacetamido-phenyl)ethanol (atypical) 3 1 O=C(Nc1ccc(CCO)cc1)C(F)(F)F
-> 2-amino-2-deoxy-2-C-methyl-pentonic acid (atypical) 3 1 OC(C(CO)O)C(C)(N)C(O)=O
-> 2-hydroxylaminodinitrotoluene (atypical) 3 0
-> 2-methylbenzene-1,4-diol (atypical) 3 1 Cc1cc(O)ccc1O
-> 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol (atypical) 3 1 C[C@@]6(C)O[C@@](C)([C@H]4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)CC[C@@H]6O
-> 20-hydroxyecdysone (atypical) 3 1 CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)/C2=C/C(=O)C1C[C@@H](O)[C@@H](O)C[C@]1(C)C2CC[C@]34C
-> 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 3 1 C[C@@H]([C@H]1C(C[C@]2(C)[C@]1(C)C[C@H](O)[C@]34C2=CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)=O)CC([C@H]6C(C)(C)O6)=O
-> 21β-hydroxyursolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)[C@@H](O)C[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> 22-oxo-olean-12-en-3β,24-diol-29-oic acid (atypical) 3 1 C[C@@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C[C@](C)(C(O)=O)CC1=O
-> 24-hydroxy-glycyrrhetic acid (atypical) 3 1 O[C@H]([C@@](C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@](C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C)CO)CC[C@]1(C)[C@@]5([H])C4=O
-> 25-hydroperoxydammar-23-en-3β,12β,20S-triol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(OO)C)CC[C@](C)4[C@@](C)3CCC12
-> 25R-5α-furostan-2α,3β,6β,22,26-pentol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5α-furostan-3β,6β,22,26-tetrol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5α-spirostan-1β,3β-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-5α-spirostan-3β,6β-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-furost-5,20(22)-dien-3β,26-diol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)=C2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-spirost-5-en-3β,14α-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-spirost-5-en-3β,23S-diol (atypical) 3 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@@H]2O
-> 25S-5α-furost-20(22)-ene-2α,3β,26-triol (atypical) 3 1 [H][C@]1(OC(CC[C@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 27-hydroxyoleanolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](CO)4[C@@](C)3CC[C@]([H])2C1(C)C
-> 28-norolean-12-en-3β,18β-diol-16-one (atypical) 3 1 CC(C)([C@](CC[C@@]([C@](C1)2C)3C)4[H])[C@@H](O)CC[C@]4(C)[C@@]3([H])CC=C2[C@]5(O)CC(C)(C)CC[C@@H]5C1=O
-> 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 3 1 CCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid (atypical) 3 1 CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
-> 3,15,16-trihydroxyhexadecanoic acid (atypical) 3 1 O=C(O)CC(O)CCCCCCCCCCCC(O)CO
-> 3,4,5-trihydroxybenzoic acid (atypical) 3 2 OC(C1=CC(O)=C(O)C(O)=C1)=O ; O=C(O)C1=CC(O)=C(O)C(O)=C1
-> 3,4-dichlorophenol (atypical) 3 1 Oc1ccc(Cl)c(Cl)c1
-> 3,5,7-trihydroxychromone (atypical) 3 2 OC1=CC(O)=C2C(OC=C(O)C2=O)=C1 ; OC1=COC2=CC(O)=CC(O)=C2C1=O
-> 3,7β-dihydroxy-18β-glycyrrhetinic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C
-> 3-(6-hydroxybenzofuran-5-yl)-propionic acid (atypical) 3 1 OC1=C(CCC(O)=O)C=C(C=CO2)C2=C1
-> 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate (atypical) 3 1 OC1=CC(OC(C2=C(CCCCCCC)C=C(O)C=C2O)=O)=CC(CCCCCCC)=C1
-> 3-hydroxy-13E-eicosenoic acid (atypical) 3 1 CCCCCC/C=C/CCCCCCCCCC(O)CC(O)=O
-> 3-hydroxy-26-oxo-kijanolide (atypical) 3 1 C/C2=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)CC15OC(=O)/C(=C(O)\[C@]4(C)[C@H]2/C=C\[C@@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]34)C5=O
-> 3-hydroxy-5-methyl phenol (atypical) 3 1 OC1=CC(C)=CC(O)=C1
-> 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@]23OC[C@]4([C@H](O)C[C@]21C)[C@H](O)C[C@](C)(C=O)C[C@@H]34
-> 3R-hydrangenol (atypical) 3 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(O)C=C3)([H])O2)=CC=C1
-> 3S-hydrangenol (atypical) 3 1 OC1=C(C2=O)C(C[C@](C3=CC=C(O)C=C3)([H])O2)=CC=C1
-> 3β,13β,28-epoxy-16α,30-oleananetriol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]23OC[C@@]4(CC[C@](C)(CO)C[C@H]42)[C@H](O)C[C@]31C
-> 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one (atypical) 3 1 CC(CN)CCC([C@@H](C)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one (atypical) 3 1 CC(C)=C[C@@H](O)C[C@](C)(O)[C@H]1C(=O)C[C@]2(CO)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
-> 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien (atypical) 3 1 C[C@H]6CO[C@]7(C)OC1C(OC(O)C1[C@H]3C/C=C\2/C5=C(CC[C@@]23C)/[C@@]4(C)CC[C@H](O)CC4CC5)C67O
-> 3β,6α,16β,25-tetrahydroxycycloartane (atypical) 3 1 C[C@](C)(C)C6CC[C@](C)([C@H]1[C@@H](O)C[C@]4(C)C1CC[C@@]25C[C@@]23CC[C@H](O)[C@](C)(C)C3[C@@H](O)CC45)O6
-> 3β-hydroxyurs-20-en-28-oic acid (atypical) 3 1 C/C5=C/C[C@]4(C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4[C@H]5C
-> 4,15'-dihydroxyfarnesyltoluquinol (atypical) 3 1 C/C(CC/C=C(C)/CC/C=C(C)\CO)=C\CC1=CC(O)=C(C)C=C1O
-> 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol (atypical) 3 1 CC1(C)C(C#CC(O)C)=C(C)CC(O)C1
-> 4-(hydroxymethyl)phenol (atypical) 3 2 OC1=CC=C(CO)C=C1 ; OCC1=CC=C(O)C=C1
-> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1
-> 4-hydroxy-benzyl-thiocarbamate (Z) (atypical) 3 1 S=C(O)NCC1=CC=C(O)C=C1
-> 4-hydroxylaminodinitrotoluene (atypical) 3 0
-> 4S,8S,12S,16S,20S-pentamethylheptacosanol (atypical) 3 1 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO
-> 5,25-stigmastadienol (atypical) 3 1 C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C
-> 5,6,7,2'-tetrahydroxyflavone (atypical) 3 1 O=c1cc(-c2ccccc2O)oc2cc(O)c(O)c(O)c12
-> 5α-oleandrigenin (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1
-> 5β-spirostan-3β-ol (atypical) 3 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 6,3',4'-trihydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O
-> 6,4'-dihydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O
-> 6,7,8-trihydroxycoumarin (atypical) 3 1 OC1=C(O)C(O)=C2C(C=CC(O2)=O)=C1
-> 6-hydroxyflavone (atypical) 3 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC=C3
-> 6-hydroxypurine (atypical) 3 2 OC1=NC=NC2=C1N=CN2 ; OC1=NC=NC2=C1N=CN2
-> 6E,10E,14Z-20-hydroxy-3S-geranyllinalool (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C
-> 6R,9S-3-oxo-α-ionol (atypical) 3 1 O=C1CC(C)([C@H](C(C)=C1)/C=C/[C@H](C)O)C
-> 7,4'-dihydroxyflavone (atypical) 3 1 O=C1C=C(C2=CC=C(O)C=C2)OC3=C1C=CC(O)=C3
-> 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one (atypical) 3 1 C[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1
-> 7-hydroxy-4-methylcoumarin (atypical) 3 1 Cc1cc(=O)oc2cc(O)ccc12
-> 7-hydroxycoumarin (umbelliferone) (atypical) 3 0
-> 7-hydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=CC(O)=C2)C3=CC=CC=C3
-> 8-hydroxydeca-2E,4Z-dienoic acid (atypical) 3 1 CCC(O)CC/C=C\C=C\C(=O)O
-> 8-hydroxygeraniol (atypical) 3 3 C/C(=C\CO)/CC/C=C(\C)/CO ; C/C(CC/C=C(CO)\C)=C\CO ; C/C(CC/C=C(CO)\C)=C\CO
-> 9,11-dehydromanogenin (atypical) 3 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C=C5[C@H]4CC[C@@H]6[C@]5(C)C[C@@H](O)[C@H](O)C6)=O)O2
-> 9-decen-1-ol (atypical) 3 1 C=CCCCCCCCCO
-> abrusogenin (atypical) 3 1 C/C6=C/C[C@@H]([C@@H](C)C4CC[C@@]5(C)C2CCC1[C@](C)(C(=O)O)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)OC6=O
-> acovenosigenin (atypical) 3 1 O[C@H]1C[C@H](O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1
-> adinaic acid (atypical) 3 1 O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C=O)CC[C@]5(C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C
-> adipic acid (atypical) 3 1 O=C(O)CCCCC(=O)O
-> ajugol aglycon (atypical) 3 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@H](C[C@@]2(O)C)O)[H]
-> aloesin aglycon (atypical) 3 1 CC(CC1=CC(C2=C(C)C=C(O)C=C2O1)=O)=O
-> alternariol (atypical) 3 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
-> anemarrhenasaponin I aglycon (atypical) 3 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])[C@H]([C@]5([C@@]1([C@H](C)C(O)(O5)CCC(C)C)[H])[H])O
-> antirrhinoside aglycon (atypical) 3 1 C[C@@]12[C@H]3[C@H](O)OC=C[C@@]3(O)[C@H](O)[C@@H]1O2
-> asiatic acid (atypical) 3 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> azukisapogenol (atypical) 3 1 O=C([C@@]1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1)O
-> blumenol (atypical) 3 1 C/C1=C/C(=O)CC(C)(C)C1CCC(C)O
-> bupleurogenin A (atypical) 3 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C)(C(O)=O)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> burnettramic acid A aglycon (atypical) 3 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O
-> camelliagenin E (atypical) 3 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CCC12
-> cinnamyl alcohol (atypical) 3 0
-> citronellal (atypical) 3 1 C/C(CO)=C/CCC(CC(O)=O)C
-> conduritol A (atypical) 3 1 O[C@H]1/C=C\[C@@H](O)[C@H](O)[C@@H]1O
-> cosmosporaside C, D, E aglycon (atypical) 3 1 C/C(C)=C\CCC(C)(O)C(O)CC(O)/C(C)=C/CO
-> crotonic acid (atypical) 3 1 C/C=C/C(O)=O
-> cynajapogenin A (atypical) 3 1 CC1=C([C@H]2CC[C@H]3[C@@H](CC=C4[C@]3(C)C[C@@H](O)[C@H](O)C4)C2=O)C=CO1
-> cytogenin (atypical) 3 2 COc2cc(O)c1c(=O)oc(CO)cc1c2 ; O=c1oc(CO)cc2cc(O)cc(O)c12
-> damarenediol I (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4([C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
-> dammar-23-en-3β,6α,12β,20S,25-pentol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> dammaran-3β,6α,12β,20S,24,25-hexol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> deoxyfusapyrone aglycon (atypical) 3 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(C=C(O)O1)=O)C)C)C)C
-> dihydrozeatin (9-protonated) (atypical) 3 1 OCC(C)CCNC1=C2NC=[N+]([H])C2=NC=N1
-> diorcinol (atypical) 3 1 CC1=CC(OC2=CC(O)=CC(C)=C2)=CC(O)=C1
-> diphyllin (atypical) 3 1 COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
-> dodecan-2S-ol (atypical) 3 1 CCCCCCCCCC[C@H](C)O
-> ECA (ID 32158) (atypical) 3 0
-> eicosanol (atypical) 3 0
-> epicoccamide A, B, C aglycon (atypical) 3 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCO)C)=O
-> epitrillenogenin (atypical) 3 1 C[C@H]1CO[C@@]2([C@@H](O)[C@H]1O)[C@@H](CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2
-> eschweilenol C aglycon (atypical) 3 1 O=C1Cc4c(O)c(O)cc3C(=O)Cc2c(O)c(O)cc1c2c34
-> esculetin (atypical) 3 0
-> euphane-type triterpene (atypical) 3 1 C[C@@]12C3=CCC4C(C)([C@@H](CC[C@@]4([C@]3([C@@H](C[C@]1([C@@H](CC2)[C@]([H])(C)C[C@@H](/C=C(C)\C)O)C)O)[H])C)O)C
-> euxanthone (atypical) 3 1 O=c1c2cc(O)ccc2oc2cccc(O)c12
-> fisetin (atypical) 3 1 O=C1C(O)=C(OC2=C1C=CC(O)=C2)C3=CC=C(C(O)=C3)O
-> fomitoside H, I aglycon (atypical) 3 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC4
-> fomitoside K aglycon (atypical) 3 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](CCC(C(C)C)=C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](O)CC4
-> fridamycin E (atypical) 3 1 O=C1C2=C(C=CC(C[C@@](C)(O)CC(O)=O)=C2O)C(C3=C1C=CC=C3O)=O
-> gibberellin A34 (atypical) 3 1 O[C@@H]1[C@H](O)[C@]2(C)[C@@H]([C@H](C(O)=O)[C@@]3(CC4=C)C[C@H]4CC[C@H]35)[C@@]5(OC2=O)C1
-> glaucogenin C (atypical) 3 1 C[C@]35O/C=C\4CC[C@H]2[C@@H](C/C=C\1C[C@@H](O)CC[C@@]12C)C(=O)O[C@H](CO3)[C@@H]45
-> glucobrassicin aglycon (atypical) 3 0
-> helminthosporoside aglycon (atypical) 3 1 C[C@@]12[C@@H](C[C@@H](C(CO)=C)CC2)C(C)=C[C@H](O)C1
-> hexadecan-1,16-diol (atypical) 3 0
-> hexan-1,6-diol (atypical) 3 0
-> hormodin (atypical) 3 1 O=C(O)CCCC1=CNC2=C1C=CC=C2
-> hosenkol C (atypical) 3 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO)CC/C=C(C)\CO)CC[C@H](O)[C@]1(CO)C
-> iezoside aglycon (atypical) 3 1 CC(C)C[C@H](NC([C@@H](C)N(C)C(/C(C)=C/C=C(C)/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC)=O)=O)C1=NC=CS1
-> isorhamnetinPosition (atypical) 3 0
-> isosakuranetin (atypical) 3 0
-> L-mandelonitrile (atypical) 3 2 O[C@@H](C1=CC=CC=C1)C#N ; O[C@H](C#N)C1=CC=CC=C1
-> L-threonic acid 1,4-lactone (atypical) 3 1 O=C1OC[C@@H]([C@H]1O)O
-> lotogenin (atypical) 3 1 C/C(C)=C/C[C@H]1O[C@@]2(O)[C@H](O)[C@@]3(C)[C@]4(C)CCC5C(C)(C)[C@@H](O)CC[C@@](C)5C4CC[C@]3([H])C2[C@@](O)1C
-> lup-20(29)-en-3α-ol-23,28-dioic acid (atypical) 3 1 C[C@@]1(C(O)=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> magnolol (atypical) 3 1 C=CCC1=CC=C(C(C2=C(O)C=CC(CC=C)=C2)=C1)O
-> malfilamentoside A aglycon (atypical) 3 1 O=C1OC(C(CC2=CC=CC=C2)=C1C3=CC=CC=C3)O
-> manogenin (atypical) 3 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C[C@H]5[C@H]4CC[C@@H]6[C@]5(C)C[C@@H](O)[C@H](O)C6)=O)O2
-> marmesin (atypical) 3 1 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
-> medicarpin (atypical) 3 1 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O
-> metacrylic acid (atypical) 3 1 C=C(C)C(=O)O
-> morin (atypical) 3 1 O=C1C(O)=C(OC2=C1C(O)=CC(O)=C2)C3=C(O)C=C(O)C=C3
-> morolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])C5=CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> mussaendoside A aglycon (atypical) 3 1 C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)([C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C
-> N6-benzyladenine (atypical) 3 1 C1(CNC2=C3C(N=CN3)=NC=N2)=CC=CC=C1
-> neoglucobrassicin aglycon (atypical) 3 0
-> neohecogenin (atypical) 3 1 C[C@]12CC[C@H](O)C[C@]1([H])CC[C@]3([H])[C@@]2(CC([C@@]4(C)[C@@]3([H])C[C@@]5(C)[C@]4([H])[C@H](C)[C@@]6(O5)OC[C@@H](C)CC6)=O)[H]
-> neriumogenin B (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C(CO5)=CC5=O)([H])C1
-> neurosporaxanthin (atypical) 3 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/CCCC1(C)C)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O
-> nicotinic acid (atypical) 3 1 O=C(O)C1=CN=CC=C1
-> nitrous acid (atypical) 3 1 N(O)=O
-> norathyriol (atypical) 3 1 C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O
-> O-(4-nitrobenzyl)hydroxylamine (atypical) 3 1 O=[N+](C1=CC=C(CON)C=C1)[O-]
-> O-antigen (ID 29298) (atypical) 3 0
-> octadecane-1,2-diol (atypical) 3 1 CCCCCCCCCCCCCCCCC(O)CO
-> olean-11,13(18)-dien-3β,24-diol-30-oic acid (atypical) 3 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,16α,22α,23,28-pentol (atypical) 3 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> OPS linker (atypical) 3 0
-> orellanine (atypical) 3 3 O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O ; O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O ; O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O
-> orobol (atypical) 3 1 O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12
-> ouabagenin (atypical) 3 1 O[C@H]1C[C@@H](O)[C@]2(CO)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@]2(O)C1
-> p-hydroxystyrene (atypical) 3 1 C=CC1=CC=C(O)C=C1
-> parietin (atypical) 3 1 COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
-> patriscabrol (atypical) 3 1 C[C@@H]1[C@H]2C[C@H](O)[C@@](C)(O)[C@H]2COC1=O
-> peonidin (atypical) 3 0
-> peptide (atypical) 3 0
-> pestaloside aglycon (atypical) 3 1 CCCCC/C=C/C1=C(C=CC(O)=C1CO)O
-> phenylacetic acid (atypical) 3 2 C1=CC=C(C=C1)CC(=O)O ; O=C(O)CC1=CC=CC=C1
-> phosphamide (atypical) 3 1 O=P(O)(O)N
-> phyllaemblic acid (atypical) 3 1 C[C@@H]1CO[C@@]2(C([C@@]3(O)[C@@H](O)C[C@H](C(O)=O)C[C@H]3O2)=O)C[C@@H]1OC(C4=CC=CC=C4)=O
-> plantarenaloside aglycon (atypical) 3 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC[C@H]2C
-> platyphyllone (atypical) 3 1 O[C@H](CC(CCC1=CC=C(O)C=C1)=O)CCC2=CC=C(O)C=C2
-> pleurogenin (atypical) 3 1 CC([C@H]1[C@H](O)[C@@H](O)[C@@]2(O)[C@]1(C)CC[C@H]3[C@@]2(O)CC[C@@H]4[C@]3(C)CC[C@H](O)C4)=O
-> polysaccharide (atypical) 3 0
-> pregn-5-en-3-ol-20-one (atypical) 3 1 O[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC=C2C1
-> pregn-5-en-3β,16α,20S-triol (atypical) 3 1 C[C@H](O)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> pregna-5,16-dien-3β-ol-20-one (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(C)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C1
-> protein (VSG) (atypical) 3 0
-> protopanaxadiol (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4(C(CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
-> R-(-)-5-hydroxymellein (atypical) 3 1 C[C@@H]1CC2=C(O)C=CC(O)=C2C(O1)=O
-> R1-barrigenol-23-oic acid (atypical) 3 1 C[C@]12CC[C@H](O)[C@](C(O)=O)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O
-> ramamone (atypical) 3 1 CC(=O)[C@]3(C)CC[C@]4(O)[C@]2(C)C/C=C\1C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C
-> rel-5-deoxy-(2R,3R,11S)-clitoriacetal (atypical) 3 1 COc4ccc3C(=O)[C@@]2(O)c1cc(OC)c(OC)cc1O[C@@H](O)C2Oc3c4
-> rubrofusarin (atypical) 3 1 COc3cc(O)c2c(O)c1c(=O)cc(C)oc1cc2c3
-> schidigeragenin A (atypical) 3 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6
-> scopoletin (atypical) 3 0
-> shanzhiside aglycon (atypical) 3 1 C[C@]2(O)C[C@@H](O)C1/C(C(=O)O)=C\O[C@@H](O)C12
-> silybin A (atypical) 3 1 COC1=CC([C@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@@H]2CO)=CC=C1O
-> silybin B (atypical) 3 1 COC1=CC([C@@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@H]2CO)=CC=C1O
-> skullcapflavone I (atypical) 3 1 COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1OC
-> skyrin (atypical) 3 1 CC1=CC2=C(C(C3=C(C(C4=C5C(C(C6=C(C=C(C)C=C6O)C5=O)=O)=C(O)C=C4O)=C(O)C=C3O)C2=O)=O)C(O)=C1
-> < untitled 9 > (atypical) 3 1 C/C(=C\C[n+]2cnc1[nH]cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C
-> < untitled 10 > (atypical) 3 1 CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O
-> < untitled 11 > (atypical) 3 1 CC1SC(=S)NC1C(=O)O
-> < untitled 12 > (atypical) 3 1 CC2/C=C/C(=O)CC(C)C(CO)C1OC1/C=C/C(=O)C(C)(O)CC(C)C2O
-> < untitled 13 > (atypical) 3 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@@H]4O5)[C@@]67CO7
-> < untitled 14 > (atypical) 3 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C
-> < untitled 15 > (atypical) 3 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
-> < untitled 16 > (atypical) 3 1 O=C(O)C(O)(CO)C(O)O
-> < untitled 17 > (atypical) 3 1 O=C(O)C(O)O
-> < untitled 18 > (atypical) 3 1 O[C@@H]1C(C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1
-> < untitled 19 > (atypical) 3 1 N=C2NC1C(=O)NCC(O)C1N2
-> soyasapogenol B (atypical) 3 1 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O
-> spirolaxine (atypical) 3 1 COC1=C(C(O[C@@H]2CCCCC[C@@H]3CCC[C@@]4(O3)CC[C@@H](O4)C)=O)C2=CC(O)=C1
-> spirost-5-en-3β,14α-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> surculoside aglycon (atypical) 3 1 C[C@@H]1CO[C@]2([C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)O2)C[C@@H]1O
-> syringic acid (atypical) 3 1 OC(C(OC)=CC(C(O)=O)=C1)=C1OC
-> tamarixetin (atypical) 3 1 O=C1C(O)=C(C2=CC=C(OC)C(O)=C2)OC3=C1C(O)=CC(O)=C3
-> taxifolin (atypical) 3 0
-> timosaponin E1 aglycon (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@@]4(C)C3[C@@H](O)C5C4[C@H](C)C(O)(CCC(CO)C)O5)C1
-> toralactone (atypical) 3 1 COc3cc(O)c2c(O)c1c(=O)oc(C)cc1cc2c3
-> tracheloside aglycon (atypical) 3 0
-> trans-resveratrol (atypical) 3 0
-> uracil (atypical) 3 3 O=c1cc[nH]c(=O)[nH]1 ; O=c1cc[nH]c(=O)[nH]1 ; Nc1[nH]c(=O)[nH]c(=O)c1N
-> virgineone aglycon (atypical) 3 1 CC(C(C1=C([C@@H](NC1=O)CC2=CC=C(C=C2)O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O
-> wistariasapogenol A (atypical) 3 1 C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)(CO)CC5=O)([H])[C@@](C)(CO)[C@@H](O)CC1
-> α-ilexanolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C[C@](C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> β-ilexanolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)C4=C[C@](C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> (+)-10'-deoxyisolariciresinol (atypical) 2 1 COc3cc([C@H]2c1cc(O)c(OC)cc1C[C@@H](C)[C@@H]2CO)ccc3O
-> (+)-5'-methoxyisolariciresinol (atypical) 2 1 OC1=C(OC)C=C2C[C@@H](CO)[C@H](CO)[C@@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1
-> (+)-catechin (atypical) 2 1 O[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1
-> (+)-dehydrodiconiferyl alcohol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)ccc3O
-> (+)-epi-lupinine (atypical) 2 1 [H][C@]12CCCCN1CCC[C@@H]2CO
-> (+)-erysopine (atypical) 2 1 CO[C@@H]1C[C@@]23C(C=C1)=CCN2CCC4=CC(O)=C(O)C=C34
-> (+)-simulanol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)cc(OC)c3O
-> (+)-viridiflorol (atypical) 2 1 C[C@@H]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC[C@@]2(O)C
-> (-)-5'-methoxyisolariciresinol (atypical) 2 1 OC1=C(OC)C=C2C[C@H](CO)[C@@H](CO)[C@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1
-> (-)-cis-chrysanthenol (atypical) 2 1 O[C@@H]1[C@H]2C(C)=CC[C@@H]1C2(C)C
-> (-)-pinoresinol (atypical) 2 1 COc1cc(ccc1O)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)c4ccc(c(c4)OC)O
-> (1R)-3,5,5-trimethylcyclohex-3-enol (atypical) 2 1 CC1(C)C=C(C)C[C@@H](O)C1
-> (1R,2R,4R)-2,4-dihydroxy-1,8-cineole (atypical) 2 2 CC1(C)OC2(C)CCC1(O)C[C@H]2O ; CC1(C)OC2(C)CCC1(O)C[C@H]2O
-> (1R,2R,4S,6R)-2,6-dihydroxyfenchane (atypical) 2 2 C[C@@]2(C)C1C[C@@H](O)C(C)(C1)[C@@H]2O ; C[C@]1(C)[C@H](O)C2(C)C[C@H](O)C1C2
-> (1R,5S,6R)-5-(hydroxymethyl)-4,4,6-trimethyl-7-oxabicyclo-[4.1.0]heptan-2-one (atypical) 2 1 O=C1[C@]2([H])O[C@]2(C)[C@H](CO)C(C)(C)C1
-> (1S,3R)-austrocortilutein (atypical) 2 1 C[C@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3)C2=O)=O)C1
-> (1S,3S)-austrocortirubin (atypical) 2 1 C[C@@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3O)C2=O)=O)C1
-> (1→2)-α-linked mannosyl chains (atypical) 2 0
-> (2-hydroxyethyl)trimethylammonium (atypical) 2 1 C[N+](C)(C)CCO
-> (2-methyl-5-nitrophenyl)methanol (atypical) 2 1 Cc1ccc(N(=O)=O)cc1CO
-> (22E,24R)-stigmast-7,22-dien-3α-ol (atypical) 2 1 CC[C@H](C(C)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> (25R)-3β-hydroxy-5β-spirostan-12-one (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@@H](C)[C@@]1([C@]34C)[H])C[C@@]3([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O
-> (2E)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (atypical) 2 1 C=CC(O)(C)CC/C=C(C)/CO
-> (2E)-2-hydroxylmethyl-6-hydroxy-6-methyl-2,7-octadienoic acid (atypical) 2 1 C=CC(C)(O)CC/C=C(CO)/C(O)=O
-> (2E)-3-(6-hydroxy-1-benzofuran-5-yl)acrylic acid (atypical) 2 1 O=C(O)/C=C/c2cc1ccoc1cc2O
-> (2E,4E)-5-methyl-6-oxohepta-2,4-dienoic acid (atypical) 2 1 C/C(=C\C=C\C(=O)O)/C(=O)C
-> (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C/C=C/C(=O)O
-> (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C\C=C\C(=O)O
-> (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (farnesol) (atypical) 2 0
-> (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C(C)=C/CC/C=C/[C@@H]([C@@H](CO)N)O
-> (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 2 2 C[C@@H](OC1=O)C[C@H]1O ; C[C@H](C[C@H]1O)OC1=O
-> (2R:3R)-dihydroquercetin (atypical) 2 1 O=C3c1c(O)cc(O)cc1OC(c2ccc(O)c(O)c2)C3O
-> (2S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid (atypical) 2 1 O=C(O)[C@@H](O)Cc1ccc(O)c(O)c1
-> (2S,3R)-dihydrodehydroconiferyl alcohol9' (atypical) 2 0
-> (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (atypical) 2 1 CCCCCCCCCC(C(O)CC/C=C/[C@H]([C@H](CO)N)O)=C
-> (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (atypical) 2 1 CCCCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (atypical) 2 1 CCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (atypical) 2 1 O[C@@H]([C@H](CO)N)C/C=C/CC/C=C\CCCCCCCCC
-> (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (atypical) 2 1 CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> (2S,4R)-dihydroxypentanoic acid 1,4-lactone (atypical) 2 1 O=C1O[C@H](C)C[C@@H]1O
-> (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (atypical) 2 1 C=CC(O)(C)CC/C=C(C)\CO
-> (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (atypical) 2 0
-> (3',4'-dihydroxyphenyl)butan-2-one (atypical) 2 1 OC1=C(O)C=CC(CCC(C)=O)=C1
-> (3R,6R)-trans-linalool-3,6-oxide (atypical) 2 0
-> (3R,6S)-cis-linalool-3,6-oxide (atypical) 2 0
-> (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (atypical) 2 1 CC(O)(C)/C=C/C[C@H](C)CCO
-> (3S,5R,6S,9R)-megastigmane-3,9-diol (atypical) 2 1 C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CC[C@H](O)C
-> (3S,6R)-cis-linalool-3,6-oxide (atypical) 2 0
-> (3S,6S)-trans-linalool-3,6-oxide (atypical) 2 0
-> (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (atypical) 2 1 CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@]12C
-> (3β,5α,25S)-3-hydroxyspirostan-12-one (atypical) 2 1 C[C@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@@H]3CC[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5[C@@H]6C
-> (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (atypical) 2 1 CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3=C[C@H](O)[C@]12C
-> (4-hydroxybenzyl)carbamothioic O-acid (atypical) 2 1 OC1=CC=C(CNC(O)=S)C=C1
-> (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (atypical) 2 1 C=C[C@@H]1C(CCOC2=O)C2=CO[C@H]1O
-> (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (atypical) 2 1 CC1(C)C[C@H](O)CC(C)=C1C=O
-> (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (atypical) 2 1 CC1(C)C[C@H](O)CC(C)=C1C(O)=O
-> (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (atypical) 2 1 CC1=CC(=O)CC([C@H]1O)(C)C
-> (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (atypical) 2 1 CC(C1)(C)[C@H](CO)C(C)=CC1=O
-> (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (atypical) 2 1 CC1=CC(=O)CC([C@@H]1O)(C)C
-> (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (atypical) 2 1 C=C[C@](C)(O)C/C=C/C(C)C
-> (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (atypical) 2 1 OC[C@H](N)[C@H](O)[C@H](O)CCCC(O)=O
-> (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (atypical) 2 1 O=C1OCC2=C1C(C)(C)C[C@H](O)C2
-> (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (atypical) 2 1 O=C(O)/C=C/c2ccc1occc1c2O
-> (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (atypical) 2 1 OC/C=C(C#N)/CO
-> (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (atypical) 2 1 OC1=CC(/C=C/C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1
-> (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (atypical) 2 1 C/C=C/CCC1=CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2
-> (E)-caffeyl alcohol (atypical) 2 1 C(O)/C=C/C1=CC=C(O)C(O)=C1
-> (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (atypical) 2 1 OCC(OC(O)C(NC(C)=O)CO)CO
-> (R)-2,7-dimethyloct-6-en-1-ol (atypical) 2 0
-> (R)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0
-> (R)-4-hydroxymandelonitrile (atypical) 2 1 c1cc(ccc1[C@H](C#N)O)O
-> (R)-4-hydroxyphenyl-2-butanol (atypical) 2 1 C[C@@H](O)CCC1=CC=C(O)C=C1
-> (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (atypical) 2 1 CC2(C)c1c(O)ccc(O)c1C[C@@H]2O
-> (S)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0
-> (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (atypical) 2 1 CCCC[C@H](O)[C@@H]1C/C(O)=C\C(=O)O1
-> (S)-4-hydroxyphenyl-2-butanol (atypical) 2 1 C[C@H](O)CCC1=CC=C(O)C=C1
-> (S)-torosachrysone (atypical) 2 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O
-> (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 2 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2O
-> (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 2 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2
-> (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 1 N#C/C=C1[C@H](O)[C@@H](O)[C@H](O)C=C\1
-> (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 2 O[C@@H](C[C@H]/1O)C=CC1=C\C#N ; N#C/C=C1[C@H](O)C[C@H](O)C=C\1
-> (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 2 O[C@@H](C[C@@H]/1O)C=CC1=C\C#N ; N#C/C=C1[C@@H](O)C[C@H](O)C=C\1
-> (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 2 1 O=S(O/N=C(S)/CC1=C(O)C=CC=C1)(O)=O
-> (Z)-3-hexenol (atypical) 2 0
-> (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (atypical) 2 1 O=S(O/N=C(CC(O)C1=CC=CC=C1)\S)(O)=O
-> (Z)-6-hydroxyaurone (atypical) 2 1 O=C1/C(CC2=C1C(O)=CC(O)=C2O)=C/C3=CC=C(C=C3)O
-> 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol (atypical) 2 1 C/C3=C/1c4c(C)cc(O)c5c(O)ccc(OC1(O)c2c(O)ccc(O)c2C3=O)c45
-> 1,2,12-trihydroxycalamenene (atypical) 2 1 CC1=C(O)C(O)=C(C(CCC2C(CO)C)C)C2=C1
-> 1,2,14,19-tetrahydroxyabietatriene (atypical) 2 1 CC(C1=C(O)C(O)=C2[C@@]3(C)CCC[C@](C)(O)C3CCC2=C1)CO
-> 1,2,3,4,5,7-hexahydroxyxanthone (atypical) 2 1 O=c2c1cc(O)cc(O)c1oc3c(O)c(O)c(O)c(O)c23
-> 1,2-dehydrovirgineone aglycon (atypical) 2 1 CC(C(C1=C(C(CC2=CC=C(C=C2)O)=NC1=O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O
-> 1,27-septacosandioic acid (atypical) 2 1 O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
-> 1,3,5,6-tetrahydroxyxanthen-9-one (atypical) 2 1 O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12
-> 1,3,5,8-tetrahydroxyxanthone (atypical) 2 1 O=c2c1c(O)cc(O)cc1oc3c(O)ccc(O)c23
-> 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene (atypical) 2 1 C=CC(C1=CC=C(O)C=C1O)(C)C
-> 1,5,9-epideoxologanic acid (atypical) 2 1 C[C@H]1CCC2/C(C(=O)O)=C\O[C@H](O)C12
-> 1,8-dihydroxy-11-methylanthron (atypical) 2 1 Cc3cc(O)c2C(=O)c1c(O)cccc1Cc2c3
-> 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one (atypical) 2 1 CC(C1=NC=CC2=C1NC3=C2C=C(C=C3)O)=O
-> 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one (atypical) 2 1 CC(C1=NC=CC2=C1NC3=C2C=CC(O)=C3)=O
-> 1-cyano-1-hydroxy-2-cyclopentene (atypical) 2 1 N#CC1(O)/C=C\CC1
-> 1-methylindolyl-3-acetothiohydroximate (atypical) 2 0
-> 1-naphtol (atypical) 2 0
-> 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] (atypical) 2 0
-> 1-tetradecanol (atypical) 2 1 CCCCCCCCCCCCCCO
-> 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam (atypical) 2 1 O=c2[nH]c3cc1ccc(O)cc1c4c(O)c(O)cc2c34
-> 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam (atypical) 2 1 O=c2[nH]c3cc1ccccc1c4c(O)c(O)cc2c34
-> 10-hydroxymajoroside aglycon (atypical) 2 0
-> 11,14-icosadienoic acid (atypical) 2 1 CCCCC/C=C\C\C=C/CCCCCCCCCC(=O)O
-> 11-cyclohexylundecanoic acid (atypical) 2 1 O=C(O)CCCCCCCCCCC1CCCCC1
-> 11-deoxoglabrolide (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4C[C@]6(C)C[C@H]5OC6=O
-> 11-deoxyglycyrrhetic acid (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> 11-hydroxy-7,9,13-hexadecatrienoic acid (atypical) 2 0
-> 11βH,13-dihydro-zaluzanin C (atypical) 2 1 C=C1CC[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> 12-hydroxyjasmonic acid (atypical) 2 0
-> 12β-hydroxycimigenol (atypical) 2 1 C[C@@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O
-> 13-cis-crocetin (atypical) 2 1 C/C(=C\C=C\C=C(C)/C=C/C=C(C)/C(=O)O)/C=C/C=C(C)/C(=O)O
-> 13-hydroxy-9,11,15-octadecatrienoic acid (atypical) 2 0
-> 14-hydroxy-isomargaric acid (atypical) 2 1 CC(C)[C@@H](O)CCCCCCCCCCCCC(=O)O
-> 15,16-dihydroxyisopimar-7-en-19-oic acid (atypical) 2 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C(O)CO)C3
-> 15-acetyl-4-deoxynivalenol (atypical) 2 0
-> 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide (atypical) 2 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C2=C\CC3)OC2=O)/C=C3\CO
-> 15-methylhexadecasphinganine (atypical) 2 1 CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
-> 16-hydroxyisopimar-6,8(14)-dien-19-oic acid (atypical) 2 1 C[C@@]12[C@](C=CC3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C(O)=O)(C)CCC1
-> 16-methylnonadecanoic acid (atypical) 2 1 CCC(C)CCCCCCCCCCCCCCC(=O)O
-> 16α-hydroxy-23-deoxyprotobassic acid (atypical) 2 1 CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H]
-> 17(20)-dehydrocryptogenin (atypical) 2 1 C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C)CO
-> 17-hydroxyoctadec-9E-enoic acid (atypical) 2 1 CC(O)CCCCCC/C=C/CCCCCCCC(O)=O
-> 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one (atypical) 2 1 CC([C@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O
-> 18-hydroxylinoleic acid (atypical) 2 1 O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO
-> 1α-hydroxy-ent-13-epi-manoyl oxide (atypical) 2 1 C=C[C@@]3(C)CC[C@@H]2[C@](C)(CC[C@@H]1C(C)(C)CC[C@H](O)[C@]12C)O3
-> 2'-methoxy-4,4',6'-trihydroxychalcone (atypical) 2 1 O=C(C1=C(O)C=C(O)C=C1OC)/C=C/C2=CC=C(O)C=C2
-> 2,2',3-trihydroxy-hexane-1,6-dioic acid (atypical) 2 1 O=C(O)C(O)(O)[CH](O)CCC(O)=O
-> 2,2,2-trifluoroacetic acid (atypical) 2 2 O=C(O)C(F)(F)F ; O=C(O)C(F)(F)F
-> 2,2-dimethyl-2H-chromen-7-ol (atypical) 2 1 CC2(C)/C=C\c1ccc(O)cc1O2
-> 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid (atypical) 2 1 C/C=C/CCC/C=C/C=C/CCCCC/C=C/C(=O)C(C)(C)C(=O)O
-> 2,2-dimethylchromen-6-ol (atypical) 2 1 CC1(C=CC2=C(O1)C=CC(O)=C2)C
-> 2,3,4-trichlorophenol (atypical) 2 0
-> 2,3,6-trichlorophenol (atypical) 2 0
-> 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione (atypical) 2 1 OC1=CC(C(OC2=C(O)C(O)=C3)=O)=C(C2=C3C(O4)=O)C4=C1O
-> 2,3-dichlorophenol (atypical) 2 0
-> 2,3-dioxopropanoic acid acetal (atypical) 2 1 [H][C@@](O)(O)[C@@](O)(O)C(=O)O
-> 2,4,5-dichloroaniline (atypical) 2 0
-> 2,4,5-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C
-> 2,4,6-trichlorophenol (atypical) 2 0
-> 2,4,7-triamino-5-hydroxyoctandoic acid (atypical) 2 2 NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O ; NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O
-> 2,4-dichloroaniline (atypical) 2 0
-> 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one (atypical) 2 1 O=C1N(O)C2=CC=CC=C2OC1O
-> 2,4-dihydroxy-5-chloro-6-propyl-phenol (atypical) 2 1 CCCc1c(O)c(O)cc(O)c1Cl
-> 2,4-dihydroxy-5-chloro-6-propylphenol (atypical) 2 1 CCCc1c(O)c(O)cc(O)c1Cl
-> 2,4S-dimethyl-docos-2E-enoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(C)/C(=O)O
-> 2,5,6-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C
-> 2,5-dichlorophenol (atypical) 2 0
-> 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol (atypical) 2 1 C([C@@H]1[C@H]([C@@H]([C@H](N1)C(CO)O)O)O)O
-> 2,5-dimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1
-> 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol (atypical) 2 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CCC(O)C(C)(C)O
-> 2,6-naphthalenediol (atypical) 2 1 C1=CC2=C(C=CC(=C2)O)C=C1O
-> 2-(hydroxymethyl)-3-propylphenol (atypical) 2 2 CCCc1cccc(O)c1CO ; CCCc1cccc(O)c1CO
-> 2-(hydroxymethyl)-4-nitrotoluol (atypical) 2 1 Cc1ccc(N(=O)=O)cc1CO
-> 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol (atypical) 2 1 CCCC1=C(CO)C(O)=C(C/C=C(C)\C)C=C1
-> 2-azidoacetic acid (atypical) 2 1 C(C(=O)O)N=[N+]=[N-]
-> 2-azidoethanol (atypical) 2 1 N=[N+]=NCCO
-> 2-chloroacetic acid (atypical) 2 1 ClCC(O)=O
-> 2-deoxyschidigeragenin C (atypical) 2 0
-> 2-ethyl-3-methylmaleimide (atypical) 2 1 CCC1=C(C(=O)NC1=O)C
-> 2-hydroxy-3-methylpentanoic (isoleucic) acid (atypical) 2 0
-> 2-hydroxyoctadeca-6,10-dienoic acid (atypical) 2 1 CCCCCCC/C=C/CC/C=C/CCCC(O)C(=O)O
-> 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol (atypical) 2 1 OC[C@H](OC1=C(C=C(C=C1)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O
-> 2-octyl-4,6-dihydroxybenzoic acid (atypical) 2 1 OC1=CC(O)=CC(CCCCCCCC)=C1C(O)=O
-> 2-oxindole-3-acetic acid (atypical) 2 1 O=C(O)CC1C(NC2=C1C=CC=C2)=O
-> 2-oxo-uncargenin A (atypical) 2 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)CC([C@H](O)[C@]5(CO)C)=O
-> 2-[4-(hydroxymethyl)triazol-1-yl]ethanol (atypical) 2 1 OCCn1cc(CO)nn1
-> 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid (atypical) 2 1 O=C(O)CCC/C=C\C\C=C/C/C=C\C\C=C/CCCCCO
-> 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H]5C(C)(O)CO)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> 20S-isocholesterol (atypical) 2 1 CC(CCC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)C)C
-> 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> 20β-olean-12-en-3β,23-diol-28,29-dioic acid (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 21-hydroxycimigenol (atypical) 2 1 C(O)[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13
-> 22-dihydroergosterol (atypical) 2 1 CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
-> 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol (atypical) 2 1 C[C@@H](C1C[C@H](O)[C@](C)(C)O1)[C@H]5[C@@H](O)C[C@@]6(C)C3CCC2[C@@](C)(C)[C@@H](O)CC[C@@]24C[C@@]34CC[C@]56C
-> 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]([C@H](O)O6)[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H]
-> 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]([C@@H](O)O6)[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H]
-> 22R-witha-5,24-dien-1α,3β,20R-triol-olide (atypical) 2 1 O[C@H]1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@]([H])(O)[C@@]5([H])CC(C)=C(C)C(O5)=O)([H])[C@@]4(C)CC[C@]3([H])[C@]21C
-> 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol (atypical) 2 1 [H][C@]1(O[C@@](OC2=O)([C@H](O)C[C@H]2C)[C@H]3C)[C@H](O)[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide (atypical) 2 1 CC1=CC[C@@H]([C@@H](C)C2[C@H](O)C[C@@]3(C)C4CCC5[C@](C)(CO)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O
-> 22α,25R-spirosol-5-en-3β,23S-diol (atypical) 2 1 [H][C@]1(O[C@@]2(NC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 22α-hydroxyoleanolic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 22β-solasodine (atypical) 2 1 [H][C@]1(O[C@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 23-acetylsolanidine (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])C(OC(C)=O)C[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1
-> 23-hydroxyursolic acid (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2[C@]1(C)CO
-> 23-oxo-olean-12-en-2β,3β-diol-28-oic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2C1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]23C)[C@@H]4C5
-> 24-hydroxy-11-deoxoglycyrrhetic acid (atypical) 2 1 O[C@@H]1[C@@](C2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@](C[C@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC1)(C)C(O)=O)(CO)C
-> 24S,25S-spirostane-2α,3β,5α,6β,24-pentol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6(O)C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@H]5C)OC[C@@]5(O6)C[C@@H](C)C6=O)C)CC[C@@]12[H]
-> 25R-5α-furostan-2α,3β,22α,26-tetrol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5
-> 25R-5α-furostan-3β,6α,22,26-tetrol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5β-furostan-2β,3β,22,26-tetrol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5β-furostan-3β,22,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5
-> 25R-5β-furostan-3β,22α,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]1(O)CC[C@@H](C)CO
-> 25R-cholest-5-en-3β,16β,22,22',26-pentol (atypical) 2 1 C[C@@H](CO)CCC(O)(O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> 25R-furost-5-en-2α,3β,22α,26-tetrol (atypical) 2 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-furostane-2α,3β,5α,6β,22,26-hexol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-spirost-5-en-2α,3β-diol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-5α-furostan-3β,22α,26-triol (atypical) 2 1 [H][C@]1(O[C@@](CC[C@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25S-5α-spirostan-2α,3β,6β-triol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-spirost-5-en-2α,3β,24S-triol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-spirost-5-en-3β,17,24R-triol (atypical) 2 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@H](C)[C@H](O)C6)O2
-> 27-deoxyacetylacteol (atypical) 2 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@@H]8[C@@](CO2)(C)O8
-> 27-hydroxyursolic acid (atypical) 2 1 O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(CO)CC[C@]5(C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C
-> 28-norolean-12-en-2β,3β,17,23-tetraol-16-one (atypical) 2 1 C[C@]5(C)CC[C@]4(O)C(=O)C[C@]3(C)C(CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C1CC[C@]23C)C4C5
-> 2E,4E-decadienoic acid (atypical) 2 1 CCCCC/C=C/C=C/C(=O)O
-> 2E-decaene-4,6-diyn (atypical) 2 1 CCCC#CC#C/C=C/CO
-> 2R-hydroxy-tetracos-17Z-enoic acid (atypical) 2 1 O=C(O)[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC
-> 2R-hydroxynonadecanoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 2R-hydroxytricosanoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid (atypical) 2 1 CCC/C=C/C=C/C=C/C=C/[C@@H](O)C(O)=O
-> 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
-> 2S,17,18S,22R-tetrahydroxyhexacosanoic acid (atypical) 2 1 CCCC[C@@H](O)CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(O)=O
-> 2S-aminooctadecanol (atypical) 2 1 OC[C@@H](N)CCCCCCCCCCCCCC
-> 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid (atypical) 2 1 O=C(O)CCCCCCC[C@H](O)C(=O)O
-> 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid (atypical) 2 1 O=C(O)CCCCC[C@H](O)C(=O)O
-> 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid (atypical) 2 1 C[C@]1(C(O)=O)[C@@H](O)[C@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid (atypical) 2 1 C=C5CCC4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C1CC[C@]23C)C4C5
-> 3'-prenylapigenine (atypical) 2 1 C/C(C)=C\Cc3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O
-> 3,15α-dihydroxy-18β-glycyrrhetinic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)C[C@H](O)[C@]45C
-> 3,16-dihydroxyhopane (atypical) 2 1 CC(C)(O)[C@@H]1CC[C@@]2(C)C1C(O)C[C@]5(C)C2CCC4[C@@]3(C)CC[C@H](O)[C@](C)(C)C3CC[C@]45C
-> 3,4,5-trichloroaniline (atypical) 2 0
-> 3,5,6,7,8,4'-hexahydroxyflavone (atypical) 2 1 O=c(c(O)c(c1ccc(O)cc1)o2)c3c2c(O)c(O)c(O)c3O
-> 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) (atypical) 2 1 CCCCCC(O)CC(O)C(C)C(O)=O
-> 3,5-dihydroxycinnamic acid (atypical) 2 2 O=C(O)/C=C/C1=CC(O)=CC(O)=C1 ; OC1=CC(O)=CC(/C=C/C(O)=O)=C1
-> 3,6-diisopropylpyrazine-2,5-diol (atypical) 2 1 CC(C)c1nc(O)c(C(C)C)nc1O
-> 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol (atypical) 2 0
-> 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid (atypical) 2 1 CCC(C)CC(C)CC(C)C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(C(C)C(O)=O)O
-> 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol (atypical) 2 0
-> 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol (atypical) 2 0
-> 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol (atypical) 2 0
-> 3,7-dimethylocta-2Z,6-dien-1-ol (atypical) 2 0
-> 3,7-dioxo-isopimara-8(14),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3CC[C@](C)(C=C)C=C3C2=O)=O
-> 3,7-dioxo-isopimara-8(9),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O
-> 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid (atypical) 2 1 O=C(O)CCc2ccc1occc1c2O
-> 3-beta-hydroxy 16,17-alpha-epoxypregnenolene (atypical) 2 0
-> 3-deoxyhexitol (atypical) 2 2 OCC(CC(C(CO)O)O)O ; C(C(CO)O)C(C(CO)O)O
-> 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid (atypical) 2 1 OC([C@@H]([C@H](O)C)C)=O
-> 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
-> 3-hydroxy-dihydro-β-ionone (atypical) 2 1 O[C@H]1CC(C)(C)C(CCC(C)=O)=C(C)C1
-> 3-hydroxymethyl-2(5H)-furanone (atypical) 2 1 O=C1OCC=C1CO
-> 3-methoxy-1,4-hydroquinone (atypical) 2 2 OC1=CC=C(O)C(OC)=C1 ; OC1=CC=C(O)C(OC)=C1
-> 3-methoxy-8-methylnaphthalene-1,2-diol (atypical) 2 1 CC1=CC=CC2=C1C(O)=C(O)C(OC)=C2
-> 3-methoxyindole (atypical) 2 1 OCc1c[nH]c2ccccc12
-> 3-methyluracil (atypical) 2 1 Cn1c(=O)cc[nH]c1=O
-> 3-oxo-20(S)-protopanaxatriol (atypical) 2 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C[C@]34C
-> 3-oxo-isopimara-8(14),15-diene-7α,19-diol (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C)CO)=O)(C3C[C@@H](O)C2=C1)C
-> 3-phenylpropan-1-ol (atypical) 2 1 OCCCC1=CC=CC=C1
-> 3R,5R-dihydroxydecanoic acid (atypical) 2 1 CCCCC[C@@H](O)C[C@@H](O)CC(=O)O
-> 3R-thunberginol I (atypical) 2 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(O)C(OC)=C3)([H])O2)=CC=C1
-> 3S,11S-ipurolic acid (atypical) 2 1 O[C@@H](CCCCCCC[C@H](CCC)O)CC(O)=O
-> 3S-phyllodulcin (atypical) 2 1 O=C1C2=C(O)C=CC=C2C[C@](C3=CC(O)=C(OC)C=C3)([H])O1
-> 3S-thunberginol I (atypical) 2 1 OC1=C(C2=O)C(C[C@](C3=CC=C(O)C(OC)=C3)([H])O2)=CC=C1
-> 3α,11α-dihydroxylup-20(29)-en-28-oic acid (atypical) 2 3 ; C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ; C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
-> 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid (atypical) 2 1 C/C(C)=C\CC[C@@H](C(=O)O)C1CC[C@@]2(C)/C4=C(CCC12C)/C3(C)CC[C@@H](O)[C@](C)(C)[C@@H]3CC4
-> 3β,20-dihydroxylupan-28-oic acid (atypical) 2 1 CC(C)(O)[C@@H]4CCC5(C(=O)O)CCC3(C)C(CCC2C1(C)CC[C@H](O)[C@](C)(C)C1CCC23C)C45
-> 3β,21β,24-trihydroxy-22-oxoolean-12-ene (atypical) 2 1 CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)[C@@H]1O
-> 3β,23-dihydroxy-urs-12-en-28-oic acid (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone (atypical) 2 1 CC(CO)[C@@]6(C)C5OC(=O)C([C@H]2C/C=C\1/C4=C(CC[C@@]12C)/[C@@]3(C)CC[C@H](O)CC3CC4)C5O[C@@]6(C)O
-> 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid (atypical) 2 1 C[C@]5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)C1CC[C@]23C)C4C5
-> 3β,7β,16β-trihydroxycholest-5-en-23-one (atypical) 2 1 CC(C)CC(C[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 3β-hydroxymanool (atypical) 2 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC[C@](C)(C=C)O
-> 4',5'-dihydro-4'-hydroxyascochlorin (atypical) 2 1 C[C@@H]1CCC([C@H](C)[C@]1(C[C@@H](O)/C(C)=C/CC2=C(O)C(C=O)=C(C)C(Cl)=C2O)C)=O
-> 4,4'-dihydroxybenzophenone (atypical) 2 0
-> 4,8-dihydroxy-3-methyl-dihydroisocumarin (atypical) 2 1 OC1=C(C(O[C@@H](C)C2O)=O)C2=CC=C1
-> 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol (atypical) 2 1 CC(C=C)(C)C1=CC=C(O)C=C1O
-> 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (atypical) 2 1 CC(C(CCC(O)C)C(CO)=C1)(C)CC1=O
-> 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol (atypical) 2 1 O=S(C1=CC=C(S)C2=NON=C21)(N)=O
-> 4-aminophenol (atypical) 2 1 NC1=CC=C(O)C=C1
-> 4-chlorothiophenol (atypical) 2 0
-> 4-deoxynivalenol (atypical) 2 0
-> 4-hydroxy-1,8-cineole (atypical) 2 2 CC(C1(O)CC[C@]2(CC1)C)(O2)C ; CC1(C)OC2(C)CCC1(O)CC2
-> 4-hydroxy-2,5-dimethylfuran-3(2H)-one (atypical) 2 1 C/C1=C(O)/C(=O)C(C)O1
-> 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile (atypical) 2 1 N#C/C=C(CO)\CO
-> 4-hydroxybenzoic acid (atypical) 2 1 OC1=CC=C(C(O)=O)C=C1
-> 4-hydroxybenzyl cyanide (atypical) 2 1 C1=CC(=CC=C1CC#N)O
-> 4-hydroxyphenylpyruvic acid (atypical) 2 0
-> 4-imino-1,4-dihydro-3-pyridinecarboxylic acid (atypical) 2 1 N=c1cc[nH]cc1C(=O)O
-> 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) (atypical) 2 0
-> 4-methylthiobutylthiohydroximate (atypical) 2 0
-> 4-methylumbelliferone (atypical) 2 1 O=C1C=C(C)C2=C(O1)C=C(O)C=C2
-> 4-OH-glucobrassicin (atypical) 2 0
-> 4-oxo-β-ionol (atypical) 2 1 CC1=C(C(CCC1=O)(C)C)/C=C/C(C)O
-> 4-oxonicotinamide (atypical) 2 1 NC(=O)c1c[nH]ccc1=O
-> 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)[C@H](O)[C@H]5C(CC)=O)C)CC[C@@]12[H]
-> 5,4'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C(O)=CC=C2)C3=CC=C(C=C3)O
-> 5,4'-dimethoxy-3'-prenylbiochanin (atypical) 2 1 COc2cc(O)cc3occ(c1cc(O)c(OC)c(C/C=C(C)/C)c1)c(=O)c23
-> 5,6,8-trihydroxy-3-methylisocoumarin (atypical) 2 1 CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2O
-> 5,6-epoxy-9-hydroxyionol (atypical) 2 1 C[C@H](O)/C=C/[C@]12[C@](C[C@@H](O)CC2(C)C)(C)O1
-> 5,7,2',6'-tetrahydroxyflavone (atypical) 2 1 O=C1C=C(C2=C(O)C=CC=C2O)OC3=C1C(O)=CC(O)=C3
-> 5-allylbenzene-1,2,3-triol (atypical) 2 1 C=CCc1cc(O)c(O)c(O)c1
-> 5-alpha-cholestan-3-beta-ol (atypical) 2 0
-> 5-heptylresorcinol (atypical) 2 1 OC1=CC(CCCCCCC)=CC(O)=C1
-> 5-nitropyridone (atypical) 2 1 O=C1NC=C([N+]([O-])=O)C=C1
-> 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol (atypical) 2 1 C[C@H]5CC[C@H]([C@@H](C)[C@H]4CC[C@H]3/C2=C/C(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CCC34C)O[C@H]5O
-> 5α-furost-25(27)-en-1β,3α,22,26-tetrol (atypical) 2 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1C[C@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> 5α-furosta-25(27)-en-1β,3β,22,26-tetrol (atypical) 2 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> 5α-lanosta-8,24-diene-3α,21-diol (atypical) 2 1 O[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]([CH2]O)CC/C=C(C)\C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C
-> 5α-pregnan-3β,14β,20-triol (atypical) 2 1 CC(O)[C@H]1CC[C@]2(O)[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> 5β-furostan-3β,22α,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CCC([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5
-> 6'-hydroxynorkurarinone (atypical) 2 1 C=C(C)C(C/C=C(C)\O)CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O
-> 6,10-dihydroxy-3,9-diketo-ionol-4-en (atypical) 2 1 CC1=CC(CC(C)(C)[C@@]1(O)/C=C/C(CO)=O)=O
-> 6,7-dihydroxy-dihydrolinalool (atypical) 2 0
-> 6,8-dihydroxy-3-methylisocoumarin (atypical) 2 1 Cc2cc1cc(O)cc(O)c1c(=O)o2
-> 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid (atypical) 2 1 CC(C(CCC(O)C)C(C(O)=O)=C1)(C)CC1=O
-> 6-gingerdiol (atypical) 2 1 CCCCC[C@H](O)C[C@H](O)CCC1=CC(OC)=C(O)C=C1
-> 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one (atypical) 2 2 O=C1C(C)=C(CO)C(C)(C)C=C1O ; O=C1C(C)=C(CO)C(C)(C)C=C1O
-> 6-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC=C3
-> 6-methyllumazine (atypical) 2 1 O=C1C2=NC(C)=CNC2=NC(N1)=O
-> 6S-menthiafolic acid (atypical) 2 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O
-> 6β,23-dihydroxytormentic acid (atypical) 2 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> 6β-hydroxyhovenic acid (atypical) 2 1 CC([C@@H]1CC[C@@]2(C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C
-> 6β-hydroxyipolamide aglycon (atypical) 2 1 O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2C(O)=O
-> 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one (atypical) 2 1 O=C1CC(C2=CC=CC=C2)OC3=C1C(CO)=CC(O)=C3O
-> 7,8-dihydroxyflavone (atypical) 2 0
-> 7-desmethyldeoxyneofusapyrone aglycon (atypical) 2 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C1=CC(O)=CC(O1)=O)C)C)C)C
-> 7-hydroxy-2-(2-phenylethyl)chromen-4-one (atypical) 2 0
-> 7-hydroxyugandoside aglycon (atypical) 2 1 O[C@H]1C2[C@](O)(C[C@H](O)C2=C)C(C=O)=CO1
-> 7-oxo-phenylethane-3,4,8-triol (atypical) 2 1 OCC(C1=CC(O)=C(O)C=C1)=O
-> 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione (atypical) 2 1 C[C@H](O)[C@@]([C@]1([C@H](O)C[C@H]2C(C=C[C@@]3(O)C[C@H](O)CC[C@]23C)=O)C)(O)CCC1=O
-> 8-azido-octanol (atypical) 2 1 [N-]=[N+]=NCCCCCCCCO
-> 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one (atypical) 2 0
-> 8-epi-torilolone (atypical) 2 1 C/C2=C/1CC(C(C)(C)O)[C@@H](O)C[C@H](C)C1CC2=O
-> 8-epiloganic acid aglycon (atypical) 2 1 C[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O
-> 8-epitecomoside aglycon (atypical) 2 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)C[C@H](O)[C@H]2C
-> 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid (atypical) 2 1 OC(C1=CC=CC(OC2=C3C(O)=CC(C)=C2)=C1C3=O)=O
-> 8Z-hexadecenoic acid (atypical) 2 1 CCCCCCC/C=C\CCCCCCC(O)=O
-> 9-dehydroxyeurotinone (atypical) 2 1 O=C1C2=C(CC(C=C(C=C3O)O)=C3O1)C=C(C)C=C2O
-> 9-fluorenylmethoxycarbonyl (Fmoc) (atypical) 2 1 O=C(O)OCC1C2=C(C3=C1C=CC=C3)C=CC=C2
-> 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid (atypical) 2 0
-> 9Z,12Z,15Z-octadecatrienoic acid (atypical) 2 1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O
-> abutiloside D,F aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(CCC(CO)C)=O)C)C1
-> abutiloside E,G aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(CCC(CO)C)=O)C
-> acetamide (atypical) 2 1 CC(=N)O
-> acremonin A (atypical) 2 1 C=C(C)[C@H]2Cc1c(O)ccc(O)c12
-> acteol (atypical) 2 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@@H]8[C@@]([C@@H](O)O2)(C)O8
-> akanthopyrone A aglycon (atypical) 2 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCC)o1
-> akanthopyrone B aglycon (atypical) 2 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCCO)o1
-> akanthopyrone C aglycon (atypical) 2 1 O=c1c(C)c(OC)cc([C@@H](O)CCCCCCCCCO)o1
-> akanthopyrone D aglycon (atypical) 2 1 CCCCCCC[C@H](O)c(o1)cc(OC)c(CO)c1=O
-> aleurodiscal aglycon (atypical) 2 1 C/C3=C/1CC(O)[C@@H](C)[C@@H]1C/C=C(C=O)\[C@H]4C[C@@]2(C)CC[C@@H](C(C)C)[C@@H]2C[C@H]34
-> alpha-zearalenol (atypical) 2 0
-> Am,1-cyclo-D-ManaN3NAmA (atypical) 2 1 O[C@@H]1C(NC(C)=O)[C@H]([C@H](O)[C@@H](C(O)=O)O)N[C@H](N1)C
-> amycolamicin aglycon 1 (atypical) 2 1 Cc1[nH]c(C(=O)O)c(Cl)c1Cl
-> anagalligenone (atypical) 2 1 C[C@]12CC[C@@H]([C@@](CO)([C@@H]1CC[C@@]3([C@@H]2CC[C@]45[C@]3(C[C@H]([C@@]6([C@H]5CC(C)(CC6=O)C)[C@@H](O4)O)O)C)C)C)O
-> anagalloside B aglycon (atypical) 2 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)CC6
-> apigenin (atypical) 2 1 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
-> apocynol A (atypical) 2 1 C[C@@H](O)/C=C/[C@H]1/C(CO)=C\C(=O)CC1(C)C
-> aquayamycin-type angucycline (atypical) 2 1 O=C1C2(O)C(CCC(CC(O)(C)C3)(O)C2(O)C3=O)(O)C(C4=C1C=CC=C4O)=O
-> arbortristoside A, C aglycon (atypical) 2 1 C[C@@H]1[C@@H]2[C@@H](C(C(OC)=O)=CO[C@H]2O)[C@H](O)[C@@H]1O
-> arjunolic acid (atypical) 2 1 O[C@H]1[C@H](O)[C@@](C)(CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1
-> asperflavin (atypical) 2 1 COC1=CC(O)=CC(C=C2C[C@@](C)(C3)O)=C1C(O)=C2C3=O
-> aspergillusene A (atypical) 2 1 C/C(C1=C(O)C=C(CO)C=C1)=C\CCC(C)C
-> astraisoflavan (atypical) 2 1 OC(C(OC)=C(OC)C=C1)=C1[C@H]2CC3=CC=C(O)C=C3OC2
-> astrapterocarpan (atypical) 2 1 COC1=C(OC)C2=C([C@@H]3COC4=C(C=CC(O)=C4)[C@@H]3O2)C=C1
-> atractyligenin (atypical) 2 1 C=C4[C@@H]3CC[C@H]2[C@]1(C)C[C@H](O)C[C@@H](C(=O)O)[C@H]1CC[C@]2(C3)[C@H]4O
-> avenacin A aglycon core (atypical) 2 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O)[C@@H](O)C6
-> avenacin B aglycon core (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O)[C@@H](O)C6
-> bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 (atypical) 2 0
-> barbatoside aglycon (atypical) 2 1 C[C@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)[C@H](O)[C@@H]1O
-> benzylacetothiohydroximate (atypical) 2 1 O/N=C(S)/CCC1=CC=CC=C1
-> beta-sitosterol (atypical) 2 0
-> beta-zearalenol (atypical) 2 0
-> betulaheptaprenol (atypical) 2 0
-> biochanin A (atypical) 2 0
-> bonaspectin aglycon core (atypical) 2 1 C[C@@H]1[C@@H](C)[C@H](C2=CC(OC)=C(O)C(OC)=C2)O[C@@H]1C3=CC(OC)=C(OC)C(OC)=C3
-> caflanone (atypical) 2 1 COc3cc(c2cc(=O)c1c(O)cc(O)c(C/C=C(C)/C)c1o2)ccc3O
-> calotropagenin (atypical) 2 1 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H]([C@@H](C[C@]35C=O)O)O
-> caralasigenin (atypical) 2 1 C[C@@H](O)[C@H]4C/C=C\3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C
-> cardamonin (atypical) 2 1 COC1=C(C(/C=C/C2=CC=CC=C2)=O)C(O)=CC(O)=C1
-> carnemycin H aglycon (atypical) 2 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1
-> catalpol aglycon (atypical) 2 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@@H]([C@H]3[C@@]2(O3)CO)O)[H]
-> cholest-5,24-diene-1β,3β,16β,22S-tetrol (atypical) 2 1 CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C
-> cholest-5-ene-3β,16β,22S-triol (atypical) 2 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> chondrillasterol (atypical) 2 1 CC[C@@H](/C=C/[C@@H](C)[C@H]4CC[C@H]3/C2=C/C[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C)C(C)C
-> chromane moiety (atypical) 2 1 OC1=C([C@H](O)C[C@@H](C)O2)C2=CC=C1
-> cimiracemoside F,G aglycon (atypical) 2 0
-> cirsimaritin (atypical) 2 1 O=C1C=C(C2=CC=C(O)C=C2)OC3=C1C(O)=C(OC)C(OC)=C3
-> cis-pentaprenol (4cis, 0trans) (atypical) 2 0
-> citral (atypical) 2 1 C/C(CO)=C/CC/C(C)=C/C(O)=O
-> colleflaccinoside aglycon (atypical) 2 1 COC1=CC(C(C2=C3C(O)=C(CO)C(O)=C2C/C=C(C)\C)=O)=C(C(O)=C1C4=C(C=C5C(C6=C(C(C5=C4OC)=O)C(O)=C(CO)C(O)=C6C/C=C(C)\C)=O)O)C3=O
-> colletotrichamide A aglycon (atypical) 2 1 CC[C@@H](C1C(O[C@@H](C[C@H]([C@H](C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)[C@H](CCCC[C@H](O)C)C)=O)C
-> colletotrichamide B aglycon (atypical) 2 1 CCC(C1C(OC(CC(C(C(NC(C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(C/C=C/C[C@H](O)C)C)=O)C
-> colletotrichamide C aglycon (atypical) 2 1 CCC(C1C(OC(CC(CC(NC(C(N1C)=O)CC2=CC=CC=C2)=O)O)C(CCCC[C@H](O)C)C)=O)C
-> colletotrichamide D aglycon (atypical) 2 1 CC(C[C@H]1C(O[C@@H](C[C@H](C(C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(CCCC[C@H](O)C)C)=O)C
-> colletotrichamide E aglycon (atypical) 2 1 C[C@@H](O)CCCCC(C)[C@@H]1CC(O)C(C)C(NC(CC2=CC=CC=C2)C(N(C)[C@@H](C(C)C)C(O1)=O)=O)=O
-> coniferyl aldehyde (atypical) 2 0
-> corotoxigenin (atypical) 2 1 C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35C=O)O
-> corynomycolic acid (atypical) 2 1 CCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O
-> coumestrol (atypical) 2 1 O=C1C2=C(C(C=CC(O)=C3)=C3O1)OC4=C2C=CC(O)=C4
-> cucurbit-5-en-3β,22S,23R,24R,25-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@@]2([H])[C@]3(C)CC[C@]4(C)[C@@H]([C@H](C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(O)C)CC[C@](C)4[C@@]([H])3CC=C12
-> cucurbitacin I (atypical) 2 1 C[C@@]12C[C@@H](O)[C@H]([C@](C(/C=C/C(C)(O)C)=O)(O)C)[C@@]1(C)CC([C@]3(C)[C@H]2CC=C4[C@H]3C=C(O)C(C4(C)C)=O)=O
-> cyclogalagenin (atypical) 2 1 C[C@](C)(O)C6CC[C@@](C)(C4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)O6
-> cytosine (atypical) 2 2 Nc1cc[nH]c(=O)n1 ; C1=CNC(=O)N=C1N
-> C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 (atypical) 2 0
-> dammar-25-en-3β,12β,20S,24S-tetrol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CC[C@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12
-> dammaran-3β,12β,20S,24,25-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)(O)C)CC[C@](C)4[C@@](C)3CCC12
-> deacetyl 16-dehydropregnenolone (atypical) 2 0
-> deacetylasperulosidic acid aglycone (atypical) 2 1 O=C(O)/C1=C/O[C@@H](O)C2/C(CO)=C\[C@H](O)C12
-> deacetylipecoside aglycon (atypical) 2 1 O=C(OC)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]2C3=CC(O)=C(O)C=C3CCN2
-> deacetylnomilin (atypical) 2 1 CC4(C)OC(=O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@](C)([C@@H](O)c1ccoc1)[C@@]2(O[C@@H]2C(=O)O)[C@]3(C)C(=O)C[C@@H]45
-> decaprenol (atypical) 2 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO
-> decarboxyhydroxycitrinone (atypical) 2 1 CC1=C(O)C=C(O)C2=C1C(C)=C(CO)OC2=O
-> dehydrodiconiferyl alcohol (atypical) 2 1 COC1=CC(/C=C/CO)=CC2=C1OC(C3=CC(OC)=C(O)C=C3)C2CO
-> dehydroepiandrosterone (atypical) 2 0
-> demethylalangiside aglycon (atypical) 2 1 OC1=C(O)C=C2[C@H]3C[C@H]4[C@@H](C=C)[C@H](O)OC=C4C(N3CCC2=C1)=O
-> dendranthemoside B aglycon (atypical) 2 1 C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=O
-> dermocybin (atypical) 2 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C(O)=C3O)C2=O)=O)C(O)=C1
-> di(2-hydroxyethyl)amine (atypical) 2 1 OCCNCCO
-> dictamnoside A aglycone (atypical) 2 1 C[C@@]12CC[C@H](O)[C@]3(CO2)[C@@H]1[C@H](O)[C@H](C(C)(O)C)CC3
-> dictamnoside B aglycone (atypical) 2 1 CC([C@@H]1CC[C@]2(CO)[C@@H](O)CCC([C@H]2[C@@H]1O)=C)(O)C
-> dihydroconiferyl alcohol (atypical) 2 0
-> dihydroferulic acid (atypical) 2 1 COc1cc(CCC(=O)O)ccc1O
-> dihydrosarcostin (atypical) 2 1 C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]3[C@@]2(O)CCC4[C@]3(C)CC[C@H](O)C4
-> dioxolane derivative (atypical) 2 2 OC(CO)C1OC(CO)CO1 ; OCC(O)C1OC(CO)CO1
-> diplazioside VII aglycon (atypical) 2 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5[C@](C)(CO)OC6=O
-> diplopimarane (atypical) 2 1 CC1(C)CCCC2=C1C(O)=C(O)C3=C2CC[C@](C)(C=C)[C@@H]3O
-> djalonensone (atypical) 2 1 COC1=CC(OC(C2=C3C=C(O)C=C2O)=O)=C3C(C)=C1
-> dongtingnoid A aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)CC3
-> dongtingnoid B aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@](O)(CO)C1=C\[C@@]2(C)CC3
-> dongtingnoid C aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)/C1=C(C(=O)CC1)\[C@H](O)[C@@]2(C)CC3
-> dongtingnoid D aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC/C(CO)=C1/[C@H](O)[C@@]2(C)CC3
-> dongtingnoid E aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1C/C=C(CO)\C1=C\[C@@]2(C)CC3
-> dumortierigenin (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)[C@H]5C[C@]6(C(O5)=O)[C@H]4CC(C)(C)C[C@@H]6O
-> echioidinin (atypical) 2 1 COC1=CC(O)=C2C(OC(C3=CC=CC=C3O)=CC2=O)=C1
-> elaeicolaside A aglycon (atypical) 2 1 C[C@@]12[C@](C[C@H](O)C3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C)(OO)CCC1
-> elenolic acid derivative (atypical) 2 1 O[C@H]1/C([C@H](CC(OC)=O)C(C(O)=O)=CO1)=C/CO
-> emodinanthrone (atypical) 2 1 Cc3cc(O)c2C(=O)c1c(O)cc(O)cc1Cc2c3
-> epi-holacurtine aglycon (atypical) 2 1 CC(=O)[C@@H]3CC[C@]4(O)[C@@H]2CC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C
-> epi-vogeloside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@H](OC)O1
-> epicoccamide D aglycon (atypical) 2 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCCCO)C)=O
-> ergostane dimer (atypical) 2 1 O=C1CCC[C@@]2([C@]34CCCC([C@]3(C)[C@@H](CC[C@@]5(C)[C@H]6CC[C@@H]5[C@@H](C7CC(C)(O)C(O)(C)C(O)O7)C)[C@H]6[C@H]8[C@@H]4O)=O)[C@@]1(C)[C@@H](CC[C@@]9(C)[C@H]%10CC[C@@H]9[C@H](C)C%11OC(O)C(O)(C)C(C)(O)C%11)[C@H]%10[C@H]8[C@@H]2O
-> erinacine Q aglycon (atypical) 2 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> etoposide (atypical) 2 0
-> eupteleogenin (atypical) 2 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(C)C)O
-> eustomorusside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H]([C@@H]3OC3)[C@]2(O)CCO1
-> exophilin A1 (atypical) 2 1 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O
-> fagomine (atypical) 2 1 OC[C@@H]1[C@@H](O)[C@H](O)CCN1
-> fraxinol (atypical) 2 1 O=C1OC2=C(C(OC)=C(O)C(OC)=C2)C=C1
-> furost-5-en-3β,14α,22R,26-tetrol (atypical) 2 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CCC(C)[CH2]O)O
-> furost-5-en-3β,14α,22S,26-tetrol (atypical) 2 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]1(CCC(C)[CH2]O)O
-> furost-5-ene-3β,22,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CCC(C)[CH2]O)O
-> fusicoccin H aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)CC3
-> fusicoccin Q aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> gagaminin (atypical) 2 1 O=C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@]([C@H](C)OC(C5=CN=CC=C5)C)(O)CC4)/C=C/C6=CC=CC=C6
-> galactomannan (atypical) 2 0
-> galiridoside aglycon (atypical) 2 2 C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O)[C@@H]12 ; C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O)[C@@H]21
-> ganoderic acid C2 (atypical) 2 1 O=C(C[C@H](C)C(O)=O)[C@@H](C)[C@@]1([H])C[C@H](O)[C@@]([C@]1(C)CC2=O)(C)C3=C2[C@]4(C)[C@](C[C@@H]3O)([H])C(C)(C)[C@@H](O)CC4
-> ganosinoside A aglycon (atypical) 2 1 C/C(C)=C\CCC(C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)[C@](C)(C)C3CC4
-> gardoside aglycon (atypical) 2 1 O=C(O)C1=CO[C@H](O)[C@@H]2[C@H]1C[C@H](O)C2=C
-> geranylnerol (atypical) 2 0
-> gingkotoxin (atypical) 2 1 CC1=NC=C(CO)C(COC)=C1O
-> ginsenoside Rh2(S) aglycon (atypical) 2 1 C/C(C)=C/CC[C@](C)(O)C1CC[C@@]4(C)C1[C@@H](O)CC3[C@]2(C)CC[C@@H](O)[C@](C)(C)C2CC[C@@]34C
-> glabrolide (atypical) 2 1 CC(C)([C@](CC[C@@]([C@@]1(CC[C@]2([C@H](O3)C[C@](C3=O)(C[C@]2(C1=C4)[H])C)C)C)5C)6[H])[C@@H](O)CC[C@]6(C)[C@@]5([H])C4=O
-> gliocladinin C aglycon (atypical) 2 1 OC1=CC=C(C2=CC(O)=C(C(O)=C2O)C3=CC=C(O)C=C3)C=C1
-> glochidionolactone C,D aglycon (atypical) 2 1 O=C1C=C2CC[C@H](O)C[C@@H]2O1
-> glochidionolactone E,F aglycon (atypical) 2 1 O=C1C[C@H]2CC[C@H](O)C[C@H]2O1
-> glycan chain (ID 22503) (atypical) 2 0
-> glyscavin A aglycon (atypical) 2 1 OC1=CC=C(O)C(/C=C/C=C/C)=C1CO
-> glyscavin B aglycon (atypical) 2 1 OC1=CC=C(O)C(/C=C/CCC)=C1CO
-> glyscavin C (atypical) 2 1 OC1=CC=C(O)C(CCCCC)=C1CO
-> gonocaryoside E core aglycon (atypical) 2 1 C[C@@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O
-> gotjawaside aglycon (atypical) 2 1 O=C1O[C@H](C([C@@H](C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O
-> guaiacylglycerol (atypical) 2 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO
-> H, sugar residue or OS unit (atypical) 2 0
-> hederagenin (atypical) 2 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1
-> hederatriol (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> hellebrigenin (atypical) 2 1 O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1
-> heptaprenol (4cis, 2trans) (atypical) 2 0
-> herbacetin (atypical) 2 1 O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
-> hesperetin dihydrochalcone (atypical) 2 1 COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O
-> hexadec-7E-enoic acid (atypical) 2 1 CCCCCCCC/C=C/CCCCCC(=O)O
-> holacurtine aglycon (atypical) 2 1 CC(=O)[C@H]3CC[C@]4(O)[C@@H]2CC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C
-> holocalin (atypical) 2 0
-> hongguanggenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> honokiol (atypical) 2 1 C=CCC1=CC(C2=CC=C(C(CC=C)=C2)O)=C(O)C=C1
-> hydroquinone TIIA (atypical) 2 1 CC1=COC2=C1C(O)=C(O)C3=C2C=CC4=C3CCCC4(C)C
-> hydroxyphthioceranic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O)O
-> hydroxyphthioceranoic acid (atypical) 2 1 CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
-> hyenic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
-> hypoxyloside G aglycon (atypical) 2 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@H](O)CO)C3
-> hyrcanoside aglycon (atypical) 2 1 C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CCC2C5=CC(OC5)=O
-> icariside B1 aglycone (atypical) 2 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
-> icariside B2 aglycon (atypical) 2 1 O[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1
-> indigotide A aglycon (atypical) 2 1 C/C=C/C=C/C1=CC2=C(CO1)C(O)=C(O)C(O)=C2
-> indole-3-acetate (atypical) 2 0
-> indole-3-carbaldehyde (atypical) 2 1 O=Cc1c[nH]c2ccccc12
-> indole-3-carboxylic acid (atypical) 2 1 O=C(O)C1=CNC2=CC=CC=C21
-> indole-3-propionate (atypical) 2 0
-> indole-3-pyruvic acid (atypical) 2 1 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O
-> iridoid glycoside (atypical) 2 2 OC(C1=CO[C@@H](O)C2[C@@H]1[C@H](O)C[C@]2(C)O)=O ; OC(C1=CO[C@@H](O)C2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O)=O
-> iriflophenone (atypical) 2 1 OC1=CC=C(C(C2=C(O)C=C(O)C=C2O)=O)C=C1
-> irilone (atypical) 2 0
-> isobutanol (atypical) 2 1 CC(C)CO
-> isocoumarin moiety (atypical) 2 1 OC1=C2C(C=C(C)OC2=O)=CC(O)=C1
-> isoferulic acid (atypical) 2 0
-> isomacedonic acid (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> isonuatigenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@@](C)(O)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> isopatriscabrol (atypical) 2 1 C[C@H]1[C@H]2C[C@H](O)[C@@](C)(O)[C@H]2COC1=O
-> isopentenyladenine (atypical) 2 0
-> isoxanthohumol (atypical) 2 1 C/C(C)=C\CC1=C2C(C(CC(C3=CC=C(O)C=C3)O2)=O)=C(OC)C=C1O
-> jatropham (atypical) 2 1 O=C1N[C@H](O)C=C1C
-> joazeiroside A,B aglycon (atypical) 2 1 CC(C(C[C@@H]1[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@]2(O)O1)=C)C
-> judaicin (atypical) 2 1 OC1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)CO2
-> jujubogenin20 (atypical) 2 0
-> julibrogenin C (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)(C(O)=O)[C@@H]6C[C@@](C(O6)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> katacine (atypical) 2 1 OC1=CC2=C([C@H](C3=C(O)C=C(O)C([C@H](C4=C(O)C=C(O)C(C[C@H]5O)=C4O[C@@H]5C6=CC(O)=C(O)C(O)=C6)[C@H]7O)=C3O[C@@H]7C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@@H](C9=CC(O)=C(O)C(O)=C9)O2)C(O)=C1
-> khafrefungin aglycon (atypical) 2 1 CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C(=O)[C@H](C)/C=C(C)\C(=O)O
-> kijolanitol (atypical) 2 1 O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
-> kinetin (atypical) 2 1 C1(CNC2=C3C(N=CN3)=NC=N2)=CC=CO1
-> kinoin A (atypical) 2 1 C[C@@]1(C2)[C@@H]([C@](O)(C)[C@@H](O)/C=C/C(O)(C)C)[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O
-> kolokoside A aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)CC([C@@]([C@H](C)C(C)C)(C)[C@@]4([H])C(O)=O)=O)([H])C1(C)C
-> kolokoside B aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@@]([C@@H](C(C)C)CC5=O)(C)[C@]45[H])([H])C1(C)C
-> kolokoside C aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@](C)([C@@H](C(C)C)CC(O5)=O)[C@]45[H])([H])C1(C)C
-> kolokoside D aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@](C)([C@@H](C(C)C)COC5=O)[C@]45[H])([H])C1(C)C
-> l-borneol (atypical) 2 1 CC1(C2(CCC1C[C@H]2O)C)C
-> L-erythro-biopterin (atypical) 2 1 C[C@H](O)[C@H](O)c2cnc1nc(N)[nH]c(=O)c1n2
-> labdane-type diterpene 1 (atypical) 2 1 C[C@]12[C@H](CC=C(C)[C@H]2CC/C(C)=C/CO)C(C)(C)[C@H](O)[C@@H](O)C1
-> laetiposide E aglycon (atypical) 2 1 CC(C(CC[C@@H](C(O)=O)[C@H]1CC[C@]2(C)[C@]1(C)CCC3=C2[C@H](O)C[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C
-> lamiridoside aglycon (atypical) 2 1 O[C@H]1[C@H]2[C@@H](C(C(O)=O)=CO1)[C@H](O)[C@H](O)[C@@]2(O)C
-> Lewis (x/y) antigen-O-antigen (atypical) 2 0
-> Lewis (y) antigen-O-antigen (atypical) 2 0
-> ligustaloside aglycon (atypical) 2 0
-> ligustroside aglycon (atypical) 2 1 C/C=C/1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)OCCc2ccc(O)cc2
-> linalool (atypical) 2 2 C=CC(C)(O)CC/C=C(C)/C ; C/C(C)=C\CCC(C)(O)C=C
-> lipid-linked oligosaccharide (atypical) 2 0
-> lisianthioside aglycon (atypical) 2 1 C=C[C@@H]1[C@@H]2CCOC(C3=CO[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO[C@H]1O)=O)=O
-> litocholic acid (atypical) 2 1 C[C@H](CCC(=O)O)[C@H]3CC[C@H]4[C@@H]2CC[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C
-> lupa-12,20(29)-dien-3,28-diol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])[C@H](C(C)=C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> maackiain (atypical) 2 1 OC(C=C1)=CC2=C1[C@H](OC3=CC4=C(OCO4)C=C53)[C@H]5CO2
-> machaerinic acid γ-lactone (atypical) 2 1 C[C@]12CC[C@@H](C(C)([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]56[C@H]4CC(C)([C@H](C6)OC5=O)C)C)C)C)O
-> maclurin (atypical) 2 1 OC1=C(O)C=C(C(C2=C(O)C=C(O)C=C2O)=O)C=C1
-> macrosporin (atypical) 2 1 CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
-> maesopsin (atypical) 2 1 O=C2c1c(O)cc(O)cc1OC2(O)Cc3ccc(O)cc3
-> malsteroside A, B aglycon (atypical) 2 1 C/C([C@H]1CCC2C3=C(C(C)=C4CC(CCC4=C3)O)CC[C@]12C)=C\C(O)C(C)C(C)C
-> malvidin-4-vinylcatechol (atypical) 2 1 COC1=CC(C(OC2=CC(C=C3OC(C4=CC=C(O)C(O)=C4)=CC5=C32)=O)=C5O)=CC(OC)=C1O
-> mayoside aglycone (atypical) 2 1 Cc1cc(O)c2c(c1)[C@@H](O)c1cc(O)cc(O)c1C2=O
-> melittoside (atypical) 2 0
-> methyl (R)-2-hydroxypropanoate (atypical) 2 1 C[C@@H](C(OC)=O)O
-> methylazoxymethanol (atypical) 2 1 OC/[N+]([O-])=N/C
-> methylophiopogonone A (atypical) 2 0
-> moracin M (atypical) 2 1 OC1=CC=C2C=C(OC2=C1)C3=CC(O)=CC(O)=C3
-> morusin (atypical) 2 1 C/C(C)=C\CC1=C(OC2=C(C1=O)C(O)=CC3=C2C=CC(C)(O3)C)C4=C(O)C=C(O)C=C4
-> mycophenolic acid (atypical) 2 1 COC1=C(C(CO2)=C(C(O)=C1C/C=C(C(CC(O)=O)O)\C)C2=O)C
-> mycosporine (atypical) 2 1 CO/C1=C(O)/CC(O)(CO)CC1=O
-> myrothecoside aglycon (atypical) 2 1 [H][C@]12/C=C\[C@@H](C)[C@@H](/C=C/[C@H](O)C[C@@H](O)CC(N)=O)[C@@]1([H])[C@@H](C)C[C@H](C)C2
-> myxol (atypical) 2 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\CC(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O
-> N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine (atypical) 2 1 BrC1=CC(C(F)(F)F)=CC=C1NO
-> N-(4-aminobutyl)-2,3-dihydroxypropanamide (atypical) 2 1 OC(CO)C(NCCCCN)=O
-> N6-isopent-2-enyladenine (9-protonated) (atypical) 2 1 C/C(C)=C/CNC1=C2C([NH+]=CN2)=NC=N1
-> naphtalene-1,6-diol (atypical) 2 1 Oc2ccc1c(O)cccc1c2
-> naphthalen-1,8-diol (atypical) 2 1 Oc1cccc2cccc(O)c12
-> naphthaleneacetate (atypical) 2 0
-> narciclasine (atypical) 2 1 O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3
-> naringenin chalcone (atypical) 2 1 O=C(/C=C/C1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2O
-> NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) (atypical) 2 0
-> nepetin (atypical) 2 1 COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
-> neuraminic acid 1,5-lactam (atypical) 2 1 O[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1
-> norlichexanthone (atypical) 2 1 CC1=CC(O)=CC(OC2=C3C(O)=CC(O)=C2)=C1C3=O
-> noroleanolic acid (atypical) 2 1 C[C@@]5(C)CC[C@]4(C(=O)O)CCC1/C(=C\CC2[C@@]1(C)CCC3[C@@](C)(C)[C@@H](O)CC[C@]23C)C4C5
-> notoginsenic acid (atypical) 2 1 O=C(O)CC/C=C/C=C/CCCO
-> novobiocin (atypical) 2 0
-> O-antigen (ID 3580) (atypical) 2 0
-> O-polysaccharide (ID 22025) (atypical) 2 0
-> O-side chain antigen (ID 332) (atypical) 2 0
-> obacunone (atypical) 2 1 CC4(C)OC(=O)/C=C\[C@]5(C)[C@H]3CC[C@@](C)([C@@H](O)c1ccoc1)[C@]2(O[C@H]2C(=O)O)[C@]3(C)C(=O)CC45
-> olean-11,13(18)-dien-3β-ol-30-oic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-2β,3β-diol-28-oic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2C1(C)C[C@H](O)[C@H](O)[C@](C)(C)[C@H]1CC[C@]23C)[C@@H]4C5
-> olean-12-en-3β,21α,24-triol-29-oic acid (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,23-diol-22-one (atypical) 2 1 C[C@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O
-> olean-9,12-dien-3β,21α,29-triol (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O))[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-9,12-dien-3β,21β,29-triol (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O))[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-9,12-dien-3β,21β-diol-29-oic acid (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> oligoporin A aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)C(=O)CC[C@]1(C)C2=C\[C@@H](O)[C@]34C)C(=O)O
-> oligoporin B aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)C2=C\[C@@H](O)[C@]34C)C(=O)O
-> oligoporin C aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)/C4=C(C[C@@H](O)[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC4=O)C(=O)O
-> olomoucine (atypical) 2 0
-> oroxylin A (atypical) 2 1 COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
-> orthosporin (atypical) 2 1 C[C@@H](CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2)O
-> p-anisyl alcohol (atypical) 2 1 COc1ccc(CO)cc1
-> p-azidobenzoic acid (atypical) 2 1 C1=CC(=CC=C1C(=O)O)N=[N+]=[N-]
-> p-coumaryl aldehyde (atypical) 2 0
-> pantoyllactone (atypical) 2 0
-> penstemoside aglycon (atypical) 2 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(O)[C@]12O
-> pentaprenol (2cis, 2trans) (atypical) 2 0
-> pentologenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> phenolic (atypical) 2 2 OC1=CC=C(O)C=C1C[C@@H](O)C(O)(C)C ; OC1=CC=C(O)C=C1C[C@@H](O)C(O)(C)C
-> phenylacetohydroximate (atypical) 2 0
-> phenylpropanothiohydroximate (atypical) 2 0
-> phenylpropanoxyhydroximate (atypical) 2 0
-> phialotide E aglycon (atypical) 2 1 OC(C(CC)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)C(C(O)=O)C
-> phlomoside A aglycone (atypical) 2 1 COC(=O)C1=COC(O)C2[C@H](C)[C@@H](O)CC12O
-> phyllanthurinolactone aglycon (atypical) 2 2 O=C1C=C2C=C[C@@H](O)C[C@H]2O1 ; O=C1C=C2C=C[C@@H](O)C[C@H]2O1
-> phyllanthusol aglycon core (atypical) 2 1 C[C@H]1CO[C@@]2([C@H](O)[C@@]3(O)[C@@H](O)C[C@H](C(O)=O)C[C@H]3O2)C[C@H]1O
-> phytolaccagenin (atypical) 2 1 C[C@@]1(CC[C@]2(C(O)=O)CC[C@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(C[C@H]([C@H]([C@]([C@@H]5CC[C@@]34C)(O)C)O)O)C)C)C(OC)=O
-> picloram (atypical) 2 0
-> pierisformoside D-E aglycon (atypical) 2 1 O[C@@H](C1)C(C)(C)C([C@@](C[C@]2(C[C@]3(O)C)[C@H]4CC[C@@H]3C2)(O)[C@H]1C4=C)=O
-> pierisformoside F aglycon (atypical) 2 1 O[C@@H](C1)C(C)(C)C([C@H](C[C@]2(C[C@]3(O)C)[C@H]4CC[C@@H]3C2)[C@H]1C4=C)=O
-> polycavernoside B aglycon (atypical) 2 1 C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C)[C@@H](O)C[C@@H](CC([C@]1(O)O2)=O)O3)=O
-> polypeptide (atypical) 2 0
-> polyteichoate (ID 30451) (atypical) 2 0
-> pratensein (atypical) 2 0
-> pregn-5-en-3β,14β-diol-20-one (atypical) 2 1 CC([C@H]1CC[C@]2(O)[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> pregn-5-en-3β,16β,20R-triol (atypical) 2 1 C[C@@H](O)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> pregnan-3β,14β,15β,16α-tetrol-4-one (atypical) 2 1 CC(=O)[C@H]3[C@H](O)[C@@H](O)[C@]4(O)C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C
-> pregnenolene (atypical) 2 0
-> protobioside aglycon (atypical) 2 1 C[C@@H](CO)CC[C@@]5(O)OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> protopanaxatriol (atypical) 2 1 O[C@H]1[C@@]([C@](C(CC/C=C(C)\C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O
-> questin (atypical) 2 1 COC1=CC(O)=CC(C(C2=C3C(O)=CC(C)=C2)=O)=C1C3=O
-> R-(-)-mellein (atypical) 2 1 C[C@@H]1CC2=CC=CC(O)=C2C(O1)=O
-> R-3-hydroxyundecanoic acid (atypical) 2 1 CCCCCCCC[C@H](O)CC(=O)O
-> resorcinoside A aglycon (atypical) 2 1 CC[C@@H]([C@@H](CCCCCCC/C=C/C=C/CCC1=CC(O)=CC(O)=C1)O)C
-> rhamnocitrin (atypical) 2 1 O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1O
-> rifampin (atypical) 2 1 CO[C@H]1/C=C/O[C@@]5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(/C=N\N2CCN(C)CC2)c(O)c3c4C5=O
-> rotundiogenin A (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> rotundioic acid (atypical) 2 1 C[C@@H]1CC[C@@]2(CC[C@@]3(C([C@@H]2[C@@]1(O)C)=CC[C@@H]4[C@]5(CC[C@@H]([C@@](C(O)=O)([C@@H]5CC[C@]43C)C)O)C)C)C(O)=O
-> rubiadin (atypical) 2 1 CC1=C(O)C=C2C(C(C3=CC=CC=C3C2=O)=O)=C1O
-> sandaracopimara-8(14),15-diene-3β,7α,19-triol (atypical) 2 1 C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3(CO)C)O)C3C[C@H]2O)C=C
-> sandrosaponin II,VII aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@](C)(CO)CC6)[C@@]1(CO)C
-> sarcogenin (atypical) 2 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@@H](O)[C@@H](O)[C@]12C)=O
-> sarmentogenin (atypical) 2 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=CC(OC5)=O
-> schidigerasaponin F aglycon (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6
-> scillarenin A (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC[C@]4(O)[C@@H]3CCC2=C1
-> secoisolariciresinol (atypical) 2 1 OC[C@@H]([C@H](CO)CC1=CC=C(O)C(OC)=C1)CC2=CC(OC)=C(O)C=C2
-> secologanin aglycon diacetal (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC(O)O)OC
-> secologanoside aglycon (atypical) 2 1 C=C[C@@H]1[C@H](CC(O)=O)C(C(O)=O)=CO[C@H]1O
-> securigenin (atypical) 2 1 O[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@@H]2C1
-> serotonin (atypical) 2 0
-> sesquiterpene 1 (atypical) 2 1 CC1=C(O)C=C2[C@](C)(O)[C@@H](O)C[C@@H](C(C)C)C2=C1
-> sexangularetin (atypical) 2 1 C1=C(O)C=CC(C2=C(O)C(C3=C(C(OC)=C(O)C=C3O)O2)=O)=C1
-> shanzhiside aglycon11 (atypical) 2 0
-> siaresinolic acid (atypical) 2 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4[C@@H]5O
-> sinapyl alcohol (atypical) 2 0
-> sinapyl aldehyde (atypical) 2 0
-> < untitled 20 > (atypical) 2 1 C/C(CCO)=C/C(N(O)CCC[C@@H]1NC([C@H](CCCN(O)C(C[C@](C)(O)CCO)=O)NC1=O)=O)=O
-> < untitled 21 > (atypical) 2 1 C/C=C(NC(=S)CC(NC(C)=O)C(=O)O)/C(=O)O
-> < untitled 22 > (atypical) 2 1 CC(CC(C(O)=C1C([C@@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCCO
-> < untitled 23 > (atypical) 2 1 CC(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O)cccc1c(=O)c2c3O
-> < untitled 24 > (atypical) 2 1 CC2(O)CC(=O)[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O)cccc3c4=O
-> < untitled 25 > (atypical) 2 1 CCC(CC(/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C(C(O)=O)\C)C)O)\C)C)O)\C)C)O)\C)C)C
-> < untitled 26 > (atypical) 2 1 CCC4(O)CC(O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2cc3C4C(=O)O
-> < untitled 27 > (atypical) 2 1 CN[C@H](CC(C)C)C(=O)N[C@H]7C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O)[C@H](O)c4ccc(cc4)Oc8cc5cc(Oc6ccc(cc6Cl)[C@H]7O)c8O
-> < untitled 28 > (atypical) 2 1 C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC2(O)[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]2O
-> < untitled 29 > (atypical) 2 1 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC([C@H](C2)O)(C)C)C
-> < untitled 30 > (atypical) 2 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C
-> < untitled 31 > (atypical) 2 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
-> < untitled 32 > (atypical) 2 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
-> < untitled 33 > (atypical) 2 1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
-> < untitled 34 > (atypical) 2 1 CC(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O)cccc1c(=O)c2c3O
-> < untitled 35 > (atypical) 2 1 N#CCc3ccc2/C=C\1/C=C\[C@H](O)[C@]1(O)c2c3Cl
-> < untitled 36 > (atypical) 2 1 NC(CC(O)c1ccccn1)C(=O)O
-> < untitled 37 > (atypical) 2 1 O=C(CCC(NCCCO)=O)NC1=CC=CC=C1C(OC)=O
-> < untitled 38 > (atypical) 2 1 O=C(O)C1NC3CC(O)CC2(OC(=O)NC12)C3O
-> < untitled 39 > (atypical) 2 1 O[C@@H]([C@@H](C1=CC(O)=C(O)C(O)=C1)O2)CC3=C2C=C(O)C=C3O
-> < untitled 40 > (atypical) 2 1 OC1=CC=C(O)C(OC)=C1
-> < untitled 41 > (atypical) 2 1 OC1=CC=C(C2=CC(C3=CC(O)=C(O)C=C3O2)=O)C=C1
-> < untitled 42 > (atypical) 2 1 OC1=CC2=C(C3=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]2)C(OC(C)=C3)=C1
-> < untitled 43 > (atypical) 2 1 OC1=CC2=C(C3=C(O)C(C4=CC(O)=C(O)C(O)=C4)=[O+]2)C(OC(C)=C3)=C1
-> solanesol (atypical) 2 0
-> solaverol A (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12NC[C@H](C)C[C@@H]2O
-> sominone (atypical) 2 1 C[C@]12C(C[C@@H](O)C[C@@H]2O)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@@]([H])([C@]5([H])OC(C(CO)=C(C)C5)=O)C
-> sophoricoside (atypical) 2 0
-> sordarin C aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C(C(CO)C)=C4
-> sordarin E aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C5(C(C)C5)C4=O
-> sphinga-4E,8E-dienine (atypical) 2 1 CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> spirosta-5,25(27)-dien-1β,2α,3β-triol (atypical) 2 1 O[C@H](C1)[C@H](O)[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5
-> spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol (atypical) 2 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)[C@H]2O)[C@H]3CO)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> sporormielloside aglycon (atypical) 2 1 COC1=C(O)C2=C(C(C3=C(O2)C=C(C)C=C3O)=O)C(O)=C1
-> sporuloside aglycon (atypical) 2 1 CC1=C(C)C(C)=C(CCC[C@@]2(CO)C)C2=C1
-> stauntogenin (atypical) 2 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])C2C/C=C4C([C@@](OC5)(C)OC/4=O)[C@]5([H])OC3=O
-> strictosamide aglycon (atypical) 2 1 C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@H]1O
-> styron (atypical) 2 1 OC/C=C/c1ccccc1
-> taraxastane-3β,16β,20β-triol (atypical) 2 1 O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4[C@@H]([C@](C)(CC5)O)C)C)O)C)C)C
-> taraxastane-3β,20β,28-triol (atypical) 2 1 O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4[C@@H]([C@](C)(CC5)O)C)CO)C)C)C
-> taurine (atypical) 2 1 OS(=O)(CCN)=O
-> terminolic acid (atypical) 2 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> testosterol (atypical) 2 1 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(O)CC[C@]34C
-> tetradecane-1,13-diol (atypical) 2 1 CC(O)CCCCCCCCCCCCO
-> tetrangomycin (atypical) 2 1 C[C@]4(O)CC(=O)c2c(ccc3c(=O)c1c(O)cccc1c(=O)c23)C4
-> tetraphyllin B aglycon (atypical) 2 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1
-> thalicogenin A1 (atypical) 2 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)[C@]5(CO)C)C4)[C@@H]6CCC(C)(C)O6
-> thalictoside C aglycon (atypical) 2 1 O[C@H]1CC[C@]23C[C@]24CC[C@]5(C)[C@@H]([C@@H](C(O)C/C=C(CO)/C)C)CC[C@@]5(C)[C@@H]4CC[C@H]3C1(C)C
-> thomandertriol (atypical) 2 1 O[C@@H]1C[C@@]2(C)[C@H](C(C)(C)[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5
-> threo-syringoylglycerol (atypical) 2 1 O[C@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
-> thunberginol I (atypical) 2 1 OC1=C(C2=O)C(CC(C3=CC=C(O)C(OC)=C3)O2)=CC=C1
-> tibeticoside aglycone (atypical) 2 1 OC[C@H]1[C@@H](c2ccc3c(c2)OCO3)OC[C@H]1[C@@H](O)c1ccc2c(c1)OCO2
-> torosachrysone (atypical) 2 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O
-> trans-p-menthane-7,8-diol (atypical) 2 1 CC(C)(O)[C@@H]1CC[C@@H](CO)CC1
-> transandrosterone (atypical) 2 0
-> trichobrasilenol (atypical) 2 1 C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C(CO)\C
-> triclosan (atypical) 2 1 OC1=CC(Cl)=CC=C1OC2=CC=C(C=C2Cl)Cl
-> trillenogenin (atypical) 2 1 C[C@H]1CO[C@@]2([C@@H](O)[C@@H]1O)[C@@H](CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2
-> triptotriterpenic acid B (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> tumascone B (atypical) 2 1 CC(CO)CCC(=O)[C@@H](C)C4[C@H](O)CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@@]34C
-> ugandoside aglycon7 (atypical) 2 0
-> unidentified 12-hydroxytridecenoic acid (atypical) 2 0
-> unidentified macrolide (atypical) 2 0
-> unidentified oligosaccharide (atypical) 2 0
-> unknown (atypical) 2 0
-> urdamycin A aglycon (atypical) 2 1 O=C1C2=C(C(C3=C(C=CC=C31)O)=O)C=C[C@@](O)([C@@]24O)C[C@](C)(CC4=O)O
-> urdamycinone B aglycon (atypical) 2 1 O=C1C2=C(C=CC(C[C@](C3)(O)C)C2C3=O)C(C4=C(O)C=CC=C41)=O
-> valoneic acid dilactone (atypical) 2 1 OC1=C(C=C(C2=C1OC(C3=C24)=O)C(OC4=C(C(O)=C3)O)=O)OC5=C(C(O)=C(C=C5C(O)=O)O)O
-> vanilin (atypical) 2 0
-> vavain (atypical) 2 1 COc3cc(O)c2c(=O)c(c1cc(O)c(OC)c(OC)c1)coc2c3
-> vernoniol A2 (atypical) 2 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O
-> virescenoside M aglycon (atypical) 2 1 C[C@]1(C=C)CCC([C@@](C[C@H]([C@H](O)[C@]2(C)CO)O)(C2CC3=O)C)=C3C1
-> virescenoside N aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@@H](C=C2C1)O)C
-> virescenoside W aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@H](C=C2C1)O)C
-> virescenoside X aglycon (atypical) 2 1 C[C@@](CC1)(C=C)CC2=C1[C@]3(C)C(C[C@H]2O)[C@@](C)(CO)[C@@H](O)[C@H](O)C3
-> virescenoside Z11, Z15 aglycon (atypical) 2 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO
-> virescenoside Z12, Z18 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]12C)C3
-> virescenoside Z13, Z17 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]12C)C3
-> virescenoside Z5 aglycon (atypical) 2 1 C[C@@]1(C(CC=C2C1CC[C@@]([C@@H](O)CCl)(C)C2)[C@@]3(C)CO)CCC3=O
-> vogeloside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@@H](OC)O1
-> withaferin A (atypical) 2 1 O=C1[C@@]2(C)[C@@]([C@H]3C[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@]([H])([C@]6([H])OC(C(CO)=C(C)C6)=O)C)(O3)[C@@H](O)C=C1
-> xanthohumol (atypical) 2 1 C/C(C)=C\CC1=C(O)C(C(/C=C/C2=CC=C(C=C2)O)=O)=C(OC)C=C1O
-> xylapapuside B aglycon (atypical) 2 1 [H][C@]/12CC[C@](C)(CCO)CC1=C\C[C@@]3(C)[C@@](C)(O)CCC[C@]23C
-> zeatin (atypical) 2 0
-> α-1,6-mannan backbone (atypical) 2 0
-> α-mycolic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC
-> α-spinasterol (atypical) 2 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
-> α-vinyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a,5-pentamethyl-1-naphthalenepropanol (atypical) 2 1 C[C@]12C(C)=CCCC1[C@@](C)(CCC(C=C)(O)C)[C@H](C)C[C@@H]2O
-> β-cymaronic acid δ-lactone (atypical) 2 1 O=C1C[C@H](O)[C@H](O)[C@@H](C)O1
-> Δ16-8β-hydroxydigitoxigenin (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC[C@@]4([H])[C@]3(O)CC[C@@]([H])2C1
-> (+)-1-hydroxy-syringaresinol (atypical) 1 1 COC1=CC([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)=C1O
-> (+)-5,5'-dimethoxy-lariciresinol (atypical) 1 1 OC1=C(C=C(C=C1OC)[C@@H]2[C@@H](CO)[C@@H](CC3=CC(OC)=C(C(OC)=C3)O)CO2)OC
-> (+)-5-methoxy-lariciresinol (atypical) 1 1 OC1=C(C=C(C=C1OC)[C@@H]2[C@@H](CO)[C@@H](CC3=CC(OC)=C(C=C3)O)CO2)OC
-> (+)-8,8'-dimethoxy-secoisolariciresinol (atypical) 1 1 OC(C(OC)=C1)=C(OC)C=C1C[C@H](CO)[C@@H](CO)CC2=CC(OC)=C(O)C(OC)=C2
-> (+)-angelicoidenol (atypical) 1 1 CC1(C)[C@@]2(C)C[C@@H](O)[C@@H]1C[C@@H]2O
-> (+)-cis-khellactone (atypical) 1 1 CC3(C)Oc2ccc1ccc(=O)oc1c2[C@@H](O)[C@H]3O
-> (+)-α-viniferin (atypical) 1 1 OC1=CC([C@H]2[C@@H]3C4=CC=C(O)C=C4)=C5[C@H](C6=C7[C@@H](C8=C2C(O3)=CC(O)=C8)[C@H](C9=CC=C(O)C=C9)OC7=CC(O)=C6)[C@@H](C%10=CC=C(O)C=C%10)OC5=C1
-> (-)-anymol (atypical) 1 1 CC(=CCC[C@](C)(O)[C@@H]1CCC(=CC1)C)C
-> (-)-dihydrocubebin (atypical) 1 1 OC[C@@H]([C@H](CO)CC1=CC2=C(OCO2)C=C1)CC(C=C3)=CC4=C3OCO4
-> (-)-epicatechin (atypical) 1 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O
-> (-)-epipinoresinol (atypical) 1 1 COC1=C(C=CC([C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(OC)=C(C=C4)O)=C1)O
-> (-)-epitaxifolin (atypical) 1 1 O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O
-> (-)-isolariciresinol (atypical) 1 1 COC1=C(O)C=C2[C@@H](C3=CC(OC)=C(O)C=C3)[C@H](CO)[C@@H](CO)CC2=C1
-> (-)-lariciresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)([H])CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1
-> (-)-massoniresinol (atypical) 1 1 COC1=C(O)C=CC(C[C@@]2(O)CO[C@H](C3=CC(OC)=C(O)C=C3)[C@@]2(O)CO)=C1
-> (-)-perillic alcohol= SMILES CC([C@@H](CC1)CC=C1{7}CO)=C (atypical) 1 0
-> (-)-taxifolin (atypical) 1 1 O[C@H]1[C@@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O
-> (1'R)-1'-(3-hydroxy-4-methoxyphenyl)etane-1',2'-diol (atypical) 1 1 COc1ccc([C@@H](O)CO)cc1O
-> (10E,12Z)-carnemycin B aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1
-> (10Z,12E)-carnemycin B aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1
-> (13R)-tetrahydroberberrubine (atypical) 1 1 COC1=CC=C2C[C@@H]3C4=CC5=C(C=C4CCN3CC2=C1O)OCO5
-> (13S)-tetrahydroberberrubine (atypical) 1 1 COC1=CC=C2C[C@H]3C4=CC5=C(C=C4CCN3CC2=C1O)OCO5
-> (1E,4E)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 S/C(CC/C=C/S(C)=O)=N/OS(=O)(O)=O
-> (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (atypical) 1 1 CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1
-> (1R,2R,4S)-2,4-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1(O)C[C@H]2O
-> (1R,2R,4S)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@H]2O
-> (1R,2S,4R,5S)-2,6,7-trihydroxyfenchane (atypical) 1 1 C[C@]1(C)[C@H](O)C2(C)[C@H](O)CC1C2O
-> (1R,2S,4S)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@@H]2O
-> (1R,2S,4S,6R)-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)[C@@H](O)CC1(O)C[C@H]2O
-> (1R,3R)-1-mercaptocyclopent-4-ene-1,3-diol (atypical) 1 1 O[C@]1(S)C=C[C@H](O)C1
-> (1R,3R)-3-hydroxy-1-carboxybutyl (atypical) 1 1 C[C@@H](O)C[C@@H](O)C(O)=O
-> (1R,3S,4S,6R)-6,9-dihydroxyfenchone (atypical) 1 1 C[C@]1(CO)C(=O)C2(C)CC1C[C@H]2O
-> (1R,4R,5S)-5-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(C)C[C@H](O)C1C2
-> (1R,4S,6R)-6-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(C)CC1C[C@H]2O
-> (1R,6R,9R)-6,9,11-trihydroxy-4-megastigmen-3-one (atypical) 1 1 CC1=CC(C[C@](C)(CO)[C@@]1(O)/C=C/[C@H](O)C)=O
-> (1R,7R,10S)-11-hydroxyguai-4-ene-3,8-dione (atypical) 1 1 C[C@H]1CC(=O)[C@@H](C(C)(C)O)CC2C(C)C(=O)CC12
-> (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 1 1 O=C(O)/C1=C/O[C@@H](O)C2[C@@H](O)CCC12
-> (1S,2R,4R)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@H]2O
-> (1S,2R,4S,5R)-2,5-dihydroxy-1,8-cieole (atypical) 1 1 CC1(C)OC2(C)C[C@@H](O)C1C[C@H]2O
-> (1S,2S,4R)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@@H]2O
-> (1S,2S,4S)-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1(O)C[C@@H]2O
-> (1S,2S,4S)-2,7-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(CO)CCC1C[C@@H]2O
-> (1S,2S,4S,5R)-2,5-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)C[C@@H](O)C1C[C@@H]2O
-> (1S,3R,4R)-8,10-dihydroxyfenchone (atypical) 1 1 C[C@@]1(CO)C(=O)C2(CO)CCC1C2
-> (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C(O)=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1
-> (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1
-> (1S,3S)-austrocortilutein (atypical) 1 1 C[C@@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3)C2=O)=O)C1
-> (1S,3S,4R)-8,10-dihydroxyfenchone (atypical) 1 1 C[C@]1(CO)C(=O)C2(CO)CCC1C2
-> (1S,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile (atypical) 1 1 O[C@]1(C#N)C=C[C@H](O)C1
-> (1S,4R)-10-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(CO)CCC1C2
-> (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanol (atypical) 1 1 C[C@@H](O)/C=C/[C@H]1[C@H](C)C[C@H](O)CC1(C)C
-> (1S,4S,5R,6R,7S,10S)-trihydroxyeudesmane (atypical) 1 1 CC([C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O)C
-> (1S,4S,5S,6R,7R,10S)-dihydroxymaaliane (atypical) 1 1 C[C@]12CC[C@@H]3[C@@H](C3(C)C)[C@@H]1[C@@](C)(O)CC[C@@H]2O
-> (1S,7R,8S,10S)-8-hydroxyguai-4-en-3-one (atypical) 1 1 C/C2=C/1C[C@H](C(C)(C)O)[C@@H](O)C[C@H](C)C1CC2=O
-> (2-methoxy-6-vinylphenyl)methanol (atypical) 1 1 COC1=CC=CC(C=C)=C1CO
-> (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (atypical) 1 1 C[C@@H](CO)C/C=C/5OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@]5(C)O
-> (22R,24E)-16β,22-epoxy-5α-cycloarta-24-ene-3β,26-diol (atypical) 1 1 C[C@@H]1[C@@H](C/C=C(CO)\C)O[C@@H]2[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)C2
-> (22R,24S)-22,25-epoxy-5α-cycloartane-3β,16β,24-triol (atypical) 1 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)[C@H]6C[C@H](O)C(C)(C)O6
-> (23S,24S,25S)-spirost-5-en-1β,3β,23,24-tetrol (atypical) 1 1 C[C@H]6COC5(OC4CC3C2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)[C@@H](O)[C@H]6O
-> (24E)-stigmasta-7,24(28)-dien-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C
-> (24S)-24-ethyl-5α-cholesta-7,25-dien-3β-ol (atypical) 1 1 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
-> (24S)-3β,16β,24,25-tetrahydroxy-9,19-cyclolanost-6-one (atypical) 1 1 CC(C)([C@]12[H])[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])CC1=O
-> (25R)-3β,6α-dihydroxy-5α-spirostan-12-one (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6
-> (25R)-5α-spirostan-1β,2α,3β-triol (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5)C1
-> (25R)-spirost-5-en-1β,2α,3βtriol (atypical) 1 1 O[C@H](C1)[C@H](O)[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5
-> (2E)-2-hydroxy-3-(4-hydroxyphenyl)acrylic acid (atypical) 1 1 O=C(O)/C(O)=C\c1ccc(O)cc1
-> (2E,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (atypical) 1 1 N#C/C(O)=C(\C=C\C(=O)O)/CC(=O)O
-> (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/C=O)=O
-> (2R)-2-hydroxy-2-methylbutanenitrile (atypical) 1 1 C[C@@](O)(CC)C#N
-> (2R)-liquiritigenin (atypical) 1 1 O=C1C(C=CC(O)=C2)=C2O[C@@H](C3=CC=C(O)C=C3)C1
-> (2R,3E)-2-hydroxy-3-decenoic acid (atypical) 1 1 CCCCCC/C=C/[C@@H](O)C(O)=O
-> (2R,3R)-3-hydroxy-2-methylbutanoic acid (atypical) 1 1 C[C@@H](O)[C@@H](C)C(=O)O
-> (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C(O)/[C@H](O)[C@H](N)CO
-> (2R,3S,4E)-4-sphingenine-C18 (atypical) 1 1 CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O
-> (2R,5S)-2-(1,2S-dihydroxypropan-2-yl)-5-methylcyclohexan-1-one (atypical) 1 1 O=C1[C@@H]([C@](C)(O)CO)CC[C@H](C)C1
-> (2R,6ζ)-3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (atypical) 1 1 CC(O)(C)C(O)CCC([C@@H](O)CO)=C
-> (2S) or (2R) O-methylphosphamide (atypical) 1 1 OP(OC)(N)=O
-> (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (atypical) 1 1 O=C(O)[C@@H](O)C(C1=CC=CC=C1)(O)C2=CC=CC=C2
-> (2S,3R)-2-amino-9-methyloctadec-4-ene-1,3,8,9-tetraol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R)-2-amino-9-methyloctadecane-1,3,8-triol (atypical) 1 1 CCCCCCCCCC(C)C(O)CCCC[C@@H](O)[C@@H](N)CO
-> (2S,3R)-dihydrodehydroconiferyl alcohol (atypical) 1 1 OC1=CC=C([C@H]2OC3=C(C=C(CCCO)C=C3OC)[C@@H]2CO)C=C1OC
-> (2S,3R,4E)-2-amino-1,3-dihydroxy-9-methylene-4-octadecen-8-one (atypical) 1 1 C=C(CCCCCCCCC)C(=O)CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (atypical) 1 0
-> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (atypical) 1 1 O[C@@H]([C@H](CO)N)/C=C/CC/C=C(C)/C=C/CCCCCCC
-> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (atypical) 1 1 OC[C@@H]([C@@H](/C=C/CC/C=C(/C=C/CCCCCCCCCCC)C)O)N
-> (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (atypical) 1 1 CCCCCCC/C=C/C(C)=C\CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (atypical) 1 1 N#C[C@@H]1O[C@@]1(C)CO
-> (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@@](C)(O)C1)N(C)C1=O)N
-> (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (atypical) 1 1 O[C@H]([C@H](CO)N)/C=C/CCC(C(CCCCCCCCC)=C)=O
-> (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (atypical) 1 1 C/C(CCCCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO
-> (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (atypical) 1 1 CC(/C=C/CCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO
-> (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (atypical) 1 1 OC[C@@H]([C@H](/C=C/CCC/C=C(CCCCCCCCC)\C)O)N
-> (2S,3S,4R)-2-aminononane-1,3,4-triol (atypical) 1 1 CCCCC[C@H]([C@H]([C@H](CO)N)O)O
-> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C1N(C)[C@](C(O)=O)(C(N)=O)[C@](C)(O)[C@H]1OC
-> (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)CO
-> (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)CO
-> (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO
-> (2S,4E,8E)-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C=C/CC/C=C/C(O)[C@@H](N)CO
-> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO
-> (2S,4E,8Z)-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C=C\CC/C=C/C(O)[C@@H](N)CO
-> (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 O=C1O[C@H](C)C[C@@H]1O
-> (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)[C@]12CC[C@@](O)(CO)O2
-> (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 1 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@@](C)(O)CO)C2)C(C)=C1
-> (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 1 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@](C)(O)CO)C2)C(C)=C1
-> (2S,7E)-7-sphingenine-C16 (atypical) 1 1 OC([C@H](CO)N)CCC/C=C/CCCCCCCC
-> (2Z)-2-aminobut-2-enoic acid (atypical) 1 1 C/C=C(N)\C(=O)O
-> (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=CC(O)=C(O)C1=O
-> (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=C(O)C1=O)C
-> (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=CC1=O)C
-> (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (atypical) 1 1 N#C/C(O)=C(\C=C/C(=O)O)/CC(=O)O
-> (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C\C=O)=O
-> (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (atypical) 1 1 C/C(C)=C\CCC1=C(CO)C(C)=CC=C1C
-> (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (atypical) 1 1 C=C[C@](C)(O)C/C=C/C(C)(C)O
-> (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 1 1 OCC(/C(C)=C/CC(O)/C(C)=C/CO)=O
-> (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/CO)=O
-> (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (atypical) 1 1 COc2c(O)c(O)cc1C[C@@H](C)OCc12
-> (3R)-vestitol (atypical) 1 1 COC1=CC(O)=C(C2COC3=C(C=CC(O)=C3)C2=O)C=C1
-> (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (atypical) 1 1 Cc1ccc([C@H](C)CC[C@@H](O)C(C)(C)O)cc1O
-> (3R,6R)-trans-linalool-pyranoid (atypical) 1 0
-> (3R,6S)-trans-linalool-pyranoid (atypical) 1 0
-> (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (atypical) 1 1 CC1(C)C(C(/C=C/C)=O)=C(C)CC(O)C1
-> (3S)-1-octanol (atypical) 1 1 CCCCC[C@@H](O)CC
-> (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (atypical) 1 1 CC(CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4[C@H](O)[C@@H]2O[C@@]23C[C@@H](O)CC[C@]3(C)C4CC[C@@]56C
-> (3S,6R)-trans-linalool-pyranoid (atypical) 1 0
-> (3S,6S)-trans-linalool-pyranoid (atypical) 1 0
-> (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (atypical) 1 1 C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C)CO
-> (3β,4α)-23-hydroxyolean-12-en-28-oic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CCC2C1(CO)C
-> (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (atypical) 1 1 C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C[C@H](O)[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
-> (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (atypical) 1 1 CC1(C)C2[C@@H](O)C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
-> (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (atypical) 1 1 CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C
-> (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (atypical) 1 1 CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1
-> (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (atypical) 1 1 OC1=CC=C(C(C2=C(O)C(O)=CC(O)=C2O)=O)C=C1
-> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC(O)/C=C/C(O)C(N)CO
-> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/C(O)C/C=C/C(O)C(N)CO
-> (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCC/C=C\CC/C=C/C(O)C(N)CO
-> (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (atypical) 1 1 OC1=CC=C(C=C1)C[C@@H]2C(C3=CC=C(O)C=C3O)=CC(O2)=O
-> (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (atypical) 1 1 CC1C[C@@H](O)CC(C)(C)C1C=O
-> (4R)-4-hydroxydihydrofuran-2-one (atypical) 1 1 O=C1C[C@@H](O)CO1
-> (4R)-p-menth-1-ene-7,8-diol (atypical) 1 1 CC(C)(O)[C@H]1C/C=C(CO)\CC1
-> (4R)-α-terpineol (atypical) 1 1 CC1=CC[C@H](C(C)(O)C)CC1
-> (4R,6R)-carveol (atypical) 1 1 C=C(C)[C@@H]1C/C=C(C)\[C@H](O)C1
-> (4R,6S)-carveol (atypical) 1 1 C=C(C)[C@@H]1C/C=C(C)\[C@@H](O)C1
-> (4S)-4-hydroxydihydrofuran-2-one (atypical) 1 1 O=C1C[C@H](O)CO1
-> (4S)-α-terpineol (atypical) 1 1 CC1=CC[C@@H](C(C)(O)C)CC1
-> (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (atypical) 1 1 CCCCCCCCCC/C(C)=C/CC/C=C(O)/C(O)C(N)CO
-> (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (atypical) 1 1 CCCCCCCCC/C=C\CC/C=C/CC(O)C(N)CO
-> (5αh)-6α-8-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)C[C@H](O)C12
-> (5αh)-6α-8-hydroxy-8-epiloganin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)[C@@H](O)[C@H](O)C12
-> (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (atypical) 1 1 OC[C@@H](OC1=C(C=C(C=C1)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O
-> (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (atypical) 1 1 C[C@@H]1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CCC1=CCOC1=O
-> (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (atypical) 1 1 [H][C@@]4(O)C[C@@]3(C)[C@]2([H])C/C=C\1C(C)(C)C(=O)/C(O)=C\[C@@]1([H])[C@]2(C)CC[C@]3(C)[C@@]4([H])[C@@](C)(O)C(=O)/C=C/C(C)(C)O
-> (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(O)(C)C)CC[C@]34C)C1(C)C
-> (9S)-9-dihydroerythronolide A (atypical) 1 1 CC[C@@H](O1)[C@](O)(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@](O)(C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C1=O
-> (E)-2,6-dimethylhepta-2,5-dienoic acid (atypical) 1 1 C/C(C)=C/C/C=C(C(O)=O)\C
-> (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 1 1 S/C(CC1=CC(O)=CC=C1)=N/OS(=O)(O)=O
-> (E)-2-(hydroxymethyl)but-2-enenitrile (atypical) 1 1 C/C=C(C#N)/CO
-> (E)-2-ethylbut-2-enoic acid (atypical) 1 1 C/C=C(CC)/C(=O)O
-> (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 1 1 [H][C@@]1(C)O[C@]1([H])[C@]2([H])O[C@@]2([H])/C=C(C)/C(=O)O
-> (E)-2-methylbut-2-ene-1,4-diol (atypical) 1 1 OC/C=C(CO)\C
-> (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (atypical) 1 1 S/C(CC1=CC=CC=C1)=N/OS(=O)(O)=O
-> (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 C=CC(O)C/C(S)=N\OS(=O)(O)=O
-> (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (atypical) 1 1 S/C(CCCS(C)(=O)=O)=N/OS(=O)(O)=O
-> (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (atypical) 1 1 S/C(CCCSC)=N/OS(=O)(O)=O
-> (E)-4-hydroxybut-2-enenitrile (atypical) 1 1 N#C/C=C/CO
-> (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (atypical) 1 1 NC1=C(/N=C/C(C)=O)C(NC(N1)=O)=O
-> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 1 1 OC(/C(CO)=C/CCC(C)(O)C=C)=O
-> (E)-but-2-en-1-ol (atypical) 1 1 C/C=C/CO
-> (E)-N-(sulfooxy)but-3-enimidothioic acid (atypical) 1 1 C=CC/C(S)=N\OS(=O)(O)=O
-> (E)-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 C=CCC/C(S)=N\OS(=O)(O)=O
-> (R)-2-hydroxy-2-phenylacetamide (atypical) 1 1 O=C(N)[C@H](O)C1=CC=CC=C1
-> (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (atypical) 1 1 OCC1=CC2=CC(O)=C3C(C(O[C@@H]3/C=C/C=C/CCO)=O)=C2S1
-> (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=C(C(O)=C2C(O1)=O)O
-> (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (atypical) 1 1 C[C@H]1CCC[C@H](C[C@@H]2CC(C3=C(O)C=C(O)C=C3C2)=O)O1
-> (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2C(O1)=O
-> (R)-eriodictyol (atypical) 1 0
-> (R)-naringenin (atypical) 1 1 O=C1C[C@H](C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13
-> (R)-naringeninC8 (atypical) 1 0
-> (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)C)C(O)=O)O)=O
-> (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (atypical) 1 1 N#C[C@@H]1OC1(CO)CO
-> (S)-3-hydroxymandelonitrile (atypical) 1 1 N#C[C@@H](O)c1cc(O)ccc1
-> (S)-3-hydroxyundecanoic acid (atypical) 1 1 CCCCCCCC[C@H](O)CC(O)=O
-> (S)-4-hydroxydihydrofuran-2(3H)-one (atypical) 1 1 O=C1C[C@H](O)CO1
-> (S)-naringeninC8 (atypical) 1 0
-> (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (atypical) 1 1 O=C(O)/C(C)=C/C[CH](O)/C(C)=C/CO
-> (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (atypical) 1 1 S/C(CC1=CN(OC)C2=C1C=CC=C2)=N\OS(=O)([O-])=O
-> (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (atypical) 1 1 CS(CCC/C(S)=N/OS(=O)([O-])=O)=O
-> (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (atypical) 1 1 CS(CCCC/C(S)=N/OS(=O)([O-])=O)=O
-> (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (atypical) 1 1 CSCCCC/C(S)=N/OS(=O)([O-])=O
-> (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (atypical) 1 1 CS(CCCCCCCC/C(S)=N/OS(=O)([O-])=O)=O
-> (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 1 1 N#C/C=C1[C@H](O)[C@H](O)[C@H](O)C=C\1
-> (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 1 1 N#C/C=C1[C@H](O)[C@@H](O)[C@@H](O)C=C\1
-> (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (atypical) 1 1 OC1=CC=C(C/C=N\O)C=C1
-> (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (atypical) 1 1 O[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]([CH2]O)C/C=C(C)/C(C)=C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C
-> (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (atypical) 1 1 O=C(O)/C(CO)=C\O
-> (Z)-3-methyl-dodeca-1,10-dien (atypical) 1 1 C=CC(C)(O)CCCCCC/C=C\C
-> (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (atypical) 1 1 COC1=CC=C(C=C1)/C=C(O2)/C(C3=C2C(OC)=C(O)C=C3O)=O
-> (Z)-4-hydroxy-2-methylbut-2-enenitrile (atypical) 1 1 C/C(C#N)=C/CO
-> (Z)-4-hydroxybut-2-enenitrile (atypical) 1 1 N#C/C=C\CO
-> (Z)-7-hydroxycinnamic acid (atypical) 1 1 OC1=CC=C(/C(O)=C/C(O)=O)C=C1
-> (Z)-8-hydroxycinnamic acid (atypical) 1 1 OC1=CC=C(/C=C(O)/C(O)=O)C=C1
-> (Z)-N-hydroxybut-3-enimidothioic acid (atypical) 1 1 C=CC/C(S)=N/O
-> (Z)-p-coumaryl alcohol (atypical) 1 1 OC/C=C\c1ccc(O)cc1
-> (Z,S)-jasmololone (atypical) 1 1 CC/C=C\C\C1=C(C)\[C@@H](O)CC1=O
-> (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone (atypical) 1 1 O=C(c1ccc(O)c(O)c1O)[C@H](O)Cc2ccc(O)c(O)c2
-> -3,4)aDGlcp(1- moiety (atypical) 1 0
-> 1',2'-diphenylethane-3,4,5,11,12-pentol (atypical) 1 1 OC1=C(O)C(O)=CC(CCC2=CC=C(O)C(O)=C2)=C1
-> 1',3',4'-butanetriol (atypical) 1 1 OC[C@](O)([H])CCO
-> 1,11-dichloroarcyriaflavin A (atypical) 1 1 O=c1[nH]c(=O)c6c1c3c2cccc(Cl)c2[nH]c3c5[nH]c4c(Cl)cccc4c56
-> 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H](O1)CC[C@@]1([C@@H](O)CO)CO
-> 1,2,3,4,5-pentahydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3c(O)c(O)c(O)c(O)c23
-> 1,2,3,4,7-pentahydroxyxanthone (atypical) 1 1 O=c2c1cc(O)ccc1oc3c(O)c(O)c(O)c(O)c23
-> 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid (atypical) 1 1 O=C(C1C(O)C(O)C(O)C1O)O
-> 1,2,3,5-tetrahydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3cc(O)c(O)c(O)c23
-> 1,2,5-trihydroxy-6-hydroxymethylanthraquinone (atypical) 1 1 O=C(C1=C2C(O)=C(O)C=C1)C3=C(O)C(CO)=CC=C3C2=O
-> 1,3,25-hexacosanetriol (atypical) 1 1 CC(O)CCCCCCCCCCCC(O)CCO
-> 1,3,4,5,6,7-hexahydroxyheptanol (atypical) 1 1 OCC(O)C(O)C(O)C(O)CC(O)O
-> 1,3,4,7-tetrahydroxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(O)C=C3)C(O)=C(O)C=C2O
-> 1,3,5,6,7,8-hexahydroxyxanthone (atypical) 1 1 O=c2c1c(O)cc(O)cc1oc3c(O)c(O)c(O)c(O)c23
-> 1,3,5-trihydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3cc(O)cc(O)c23
-> 1,3,6-trihydroxy-7-methoxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(OC)C(S)=C3)C=C(O)C=C2O
-> 1,3-dihydroxy-2,7-dimethoxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(OC)C=C3)C=C(O)C(OC)=C2O
-> 1,3-dihydroxy-6-methylanthracene-9,10-dione (atypical) 1 1 CC1=CC2=C(C(C3=C(C=C(O)C=C3O)C2=O)=O)C=C1
-> 1,3R,25R-hexacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCC[C@@H](O)CCO
-> 1,3R,27R-octacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO
-> 1,3S,25R-hexacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCC[C@H](O)CCO
-> 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C(O)=CC=C3)=O
-> 1,4-cis-dihydroperillyl alcohol (atypical) 1 1 CC([C@@H](CC1)CC[C@@H]1CO)=C
-> 1,4-dihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C=CC=C3)=O
-> 1,4-trans-dihydroperillyl alcohol (atypical) 1 1 CC([C@@H](CC1)CC[C@H]1CO)=C
-> 1,5,6-trihydroxyxanthone (atypical) 1 1 O=c2c1ccc(O)c(O)c1oc3cccc(O)c23
-> 1,5-deutero-2-amino-4,6-dideoxy-hexitol (atypical) 1 1 [2H]C(O)[C@H](N)[C@@H](O)CC([2H])(C)O
-> 1,5-deutero-2-amino-4,6-dideoxy-xylohexol (atypical) 1 1 [2H]C([C@@H]([C@H](C[C@@](C)(O)[2H])O)N)O
-> 1,6-dihydroxyhexane-2,5-dione (atypical) 1 1 OCC(CCC(CO)=O)=O
-> 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CO
-> 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol (atypical) 1 1 Oc1cccc2cccc(O)c12
-> 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol (atypical) 1 1 OC(OC(CO)CO)C(O)CO
-> 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol (atypical) 1 1 OC1=C(C=CC=C1)C(O)C(O)CC2=CC=CC=C2
-> 1-(3,4-dihydroxyphenyl)-propan-1-one (atypical) 1 1 CCC(C1=CC=C(O)C(O)=C1)=O
-> 1-(3,4-dihydroxyphenyl)ethanone (atypical) 1 1 CC(=O)c1ccc(O)c(O)c1
-> 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium (atypical) 1 1 C[N+]1(Cc2ccc(C(O)=O)cc2)CCCCC1
-> 1-deglucosylpenstemonosidic acid aglycon (atypical) 1 1 OC(C1=COCC2[C@@H](C[C@H](C12)O)C)=O
-> 1-deoxy-1-methyl-phSphC18 (atypical) 1 1 CC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCC
-> 1-deoxychiisanoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C(C)=C)[C@]5(C)CCC(O4)=O)(C)[C@]3(C)CC2)=O
-> 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide (atypical) 1 1 CC1(C)CC(C(N)=O)CC(C)(C)N1O
-> 1-hydroxy-3-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C=C(OC)C=C2O)C(C3=C1C=CC=C3)=O
-> 1-hydroxy-5(E)-tridecene-7,9,11-triyne (atypical) 1 1 CC#CC#CC#C/C=C/CCC(CO)O
-> 1-hydroxy-6(E)-tetradecene-8,10,12-triyne (atypical) 1 1 CC#CC#CC#C/C=C/CCC(CCO)O
-> 1-hydroxyversicolorin B (atypical) 1 1 OC1=C(C(C2=C(C=C(O)C=C2O)C3=O)=O)C3=CC(O4)=C1[C@H]5[C@@H]4OC[C@H]5O
-> 1-Methoxyindolylmethyl (atypical) 1 0
-> 1-methyl-D-prolinamide (atypical) 1 1 C1C[C@@H](NC1)C
-> 1-N-Methyl-2-deoxy-streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC)C1
-> 1-naphthol (atypical) 1 1 OC1=C2C=CC=CC2=CC=C1
-> 1-naphthylcarbamic acid (atypical) 1 1 O=C(CO)Nc1cccc2ccccc12
-> 1-octen-3-ol (atypical) 1 1 CCCCCC(C=C)O
-> 1-phenazinecarboxylic acid (atypical) 1 1 OC(C1=CC=CC2=NC3=C(C/C=C(C)\C)C=CC=C3N=C21)=O
-> 10'-dehydroxy-3-oxo-memnoconol (atypical) 1 1 O=C(OC1)C2=C1C=C(O)C(C/C=C(C)/CC/C=C(C)/CCCC(C)(O)C)=C2O
-> 10-acetoxymajoroside (atypical) 1 0
-> 10-acetylmonomelittoside (atypical) 1 0
-> 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III (atypical) 1 1 CC1=C2CC(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
-> 10-deoxygeniposidic acid aglycon (atypical) 1 1 CC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O)[C@H]12
-> 10-hydroxy-(5αh)-6-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)C[C@H](O)C12
-> 10-hydroxy-cis-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@@H](O1)CC[C@@]1(C=C)CO
-> 10-hydroxy-oleuropein aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)/C(=C\CO)C1CC(=O)OCCc2ccc(O)c(O)c2
-> 10-hydroxy-trans-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H](O1)CC[C@@]1(C=C)CO
-> 10-hydroxymajoroside (atypical) 1 0
-> 10-hydroxystearic acid (atypical) 1 1 CCCCCCCCC(O)CCCCCCCCC(=O)O
-> 10-hydroxyundecanoic acid (atypical) 1 1 CC(O)CCCCCCCCC(O)=O
-> 10R-hydroxystearic acid (atypical) 1 1 CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O
-> 10α,11-dihydroxycadin-4-ene (atypical) 1 1 CC1=C[C@@H]2[C@H]([C@](C)(O)CC[C@H]2C(C)(O)C)CC1
-> 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin (atypical) 1 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC([C@H]2COC)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> 11,13-dihydrotaraxinic acid (atypical) 1 1 C/C1=C\[C@@H]2[C@H]([C@H](C)C(O2)=O)CC/C(C(O)=O)=C/CC1
-> 11-(4-fluorophenyl)-undecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCC1=CC=C(F)C=C1
-> 11-(4-methylphenyl)-undecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCC1=CC=C(C)C=C1
-> 11-(4-trifluoromethylphenyl)-undecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCC1=CC=C(C(F)(F)F)C=C1
-> 11-deoxyisochiisanoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3CC[C@H]4[C@](CC[C@@H]5[C@]4(C)[C@@H](CC(O)=O)OC5(C)C)(C)[C@]3(C)CC2)=O
-> 11-hydroxycanthin-6-one (atypical) 1 1 O=C(N1C2=C3C(O)=CC=C2)C=CC4=C1C3=CC=N4
-> 11-hydroxyoctadeca-7E,9E-dienoic acid (atypical) 1 1 CCCCCCCC(O)/C=C/C=C/CCCCCC(O)=O
-> 11-hydroxyscilliglaucoside aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]4(O)[C@]3(C=O)CCC=C4)[C@@]1(O)CC[C@@H]2C5=COC(C=C5)=O
-> 11-hydroxystearic acid (atypical) 1 1 CCCCCCCC(O)CCCCCCCCCC(O)=O
-> 11-oxo-olean-12-en-3β,16α,28-triol (atypical) 1 1 CC(C)([C@](CC[C@@]([C@@]1(C[C@@H](O)[C@]2(CCC(C)(C[C@]2(C1=C3)[H])C)CO)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O
-> 11α,13-dihydro-4H-tomentosin (atypical) 1 1 C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)O)[C@@H]3C[C@H]12
-> 11α,13-dihydro-4H-xanthalongin (atypical) 1 1 C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O
-> 11α-methyl-lactucin (atypical) 1 1 [H][C@@]12C(C(C=C1CO)=O)=C(C[C@@H]([C@@H]3[C@@H]2OC([C@H]3C)=O)O)C
-> 11β,13-dihydro-4H-tomentosin (atypical) 1 1 C[C@@H](O)CC[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)[C@@H]3C
-> 11β,13-dihydro-4H-xanthalongin (atypical) 1 1 C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2CC=C1CC[C@@H](C)O
-> 11β,13-dihydrointegrifolin (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC([C@H]1C)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C
-> 11β,13-dihydrourospermal A (atypical) 1 1 O=C1[C@@H](C)[C@@H]2[C@@H](O)C/C(C=O)=C\CC/C(CO)=C/[C@H]2O1
-> 12',13'-trans-14',15'-dihydrobacillaene B aglycon (atypical) 1 1 C/C(NC(CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(C(O)CC(C)C)=O)=O)=C/C=C/C=C/C(C)C(O)=O
-> 12-amino-dodecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCN
-> 12-hydroxytrichobrasilenol (atypical) 1 1 C[C@H]1CC[C@]2([H])/C(CC(C)(C)C[C@]21[H])=C(CO)\CO
-> 12-ketoporrigenin (atypical) 1 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
-> 12-oxo-20S-protopanaxadiol (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC(=O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
-> 12β,16β-dihydroxydigitoxigenin (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H](C(CO5)=CC5=O)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@@]([H])2C1
-> 12β,20(S)-dihydroxydammar-3-one (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]34C
-> 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one (atypical) 1 1 C/C(C)=C\C(O)C[C@H]([C@@H]1CC[C@@]2(C)[C@@]1(C)[C@H](O)CC3C2=CC[C@@H]4[C@]3(C)CCC([C@@]4(CO)C)=O)CO
-> 12β-hydroxy-coroglaucigenin (atypical) 1 1 C[C@]12[C@H](O)CC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35CO)O
-> 12β-hydroxydesacetylscillirosidin (atypical) 1 1 O[C@@H]1C[C@]2(O)[C@@H]([C@]3(C)C1=C[C@@H](O)CC3)C[C@@H](O)[C@@]4(C)[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O
-> 12β-hydroxyhellebrigenin (atypical) 1 1 O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H](O)C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C=O
-> 12β-hydroxyisorhodeasapogenin (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)[C@H](O)C[C@H]5[C@H]4CC[C@H]6[C@]5(C)[C@H](O)C[C@H](O)C6)O2
-> 13-carboxyblumenol C (atypical) 1 1 O=C(CC(C)(C)[C@H]1CC[C@H](O)C)C=C1C(O)=O
-> 13-ent-labdadien-16,15-olid-19-oic acid (atypical) 1 1 C=C2CCC1[C@](C)(C(=O)O)CCC[C@@]1(C)[C@@H]2CC/C3=C/COC3=O
-> 13-epitorreferol (atypical) 1 1 C=C[C@](O)(C)CC[C@H]1C(CC[C@@]2([H])[C@](C)(CO)CCC[C@]12C)=C
-> 13-hydroxyblumenol C (atypical) 1 1 O=C(CC(C)(C)[C@H]1CC[C@H](O)C)C=C1CO
-> 13-hydroxyindigotide A aglycon (atypical) 1 1 OC1=CC(C=C2/C=C/C=C/CO)=C(CO2)C(O)=C1O
-> 13E-labda-8(17),13-dien-3β,15-diol (atypical) 1 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC/C(C)=C/CO
-> 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C(OC)OC)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol (atypical) 1 1 CC1(C)C[C@H](O)[C@]2(CO3)[C@H](O)C[C@@]4(C)[C@]5(C)CCC6[C@](C)(CO)[C@@H](O)CC[C@]6(C)C5C=C[C@]43C2C1
-> 13β,28-epoxy-olean-11-en-3β,23-diol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C)(C(O)=O)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 13β,28-epoxy-oleanan-3β,16β-diol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 14,16-dianhydrogitoxigenin3 (atypical) 1 0
-> 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) (atypical) 1 0
-> 14-hydroxycretenolide (atypical) 1 1 C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
-> 14-O-methylacetalurospermal A (atypical) 1 1 O=C(O[C@@H]1/C=C(CC/C=C2C[C@@H]([C@@H]31)OC\2O)\CO)C3=C
-> 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide (atypical) 1 1 CC1=C(C)C(O[C@@H]([C@@]([C@@]2([H])CC[C@]3(O)[C@]2(C)CC[C@H]4[C@@]3([H])CC=C5[C@]4(C)C(C[C@H](O)C5)=O)(O)C)C1)=O
-> 14R-hydroxypalmitic acid (atypical) 1 1 CC[C@@H](O)CCCCCCCCCCCCCCCCCCCC(=O)O
-> 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
-> 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid (atypical) 1 1 C=C([C@H](CC1)C2)C(O)[C@@]32CC[C@]4([H])[C@H](C(O)=O)CC(C[C@@]4(C)[C@@]31[H])=O
-> 15-hydroxy-linoleic acid (atypical) 1 1 CCCC(O)C/C=C/C/C=C/CCCCCCCC(=O)O
-> 15-hydroxyhexadec-9E-enoic acid (atypical) 1 1 CC(O)CCCC/C=C/CCCCCCCC(=O)O
-> 15-methyloctadecanoic acid (atypical) 1 1 CCCC(C)CCCCCCCCCCCCCC(=O)O
-> 15β-hydroxy-calotropin aglycon (atypical) 1 1 C[C@]34CC[C@H]2C(CC[C@H]1C[C@@H](O)[C@H](O)C[C@@]12C=O)[C@@]3(O)[C@H](O)C[C@@H]4/C5=C/C(=O)OC5
-> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3
-> 16-oxo-28-norolean-12-ene (atypical) 1 1 C[C@]5(C)CCC4C(=O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> 16-oxo-olean-12-en-2β,3β,23-triol-28-oic acid (atypical) 1 2 ; C[C@](CO)([C@](CC[C@@]([C@](C1)2C)3C)4[H])[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC=C2[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5C1=O
-> 16α,17-dihydroxy-16,17-dihydrogibberellin A4 (atypical) 1 1 C[C@@]12[C@@H](O)CC[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]([C@@](C5)(O)CO)C4
-> 16α,17-dihydroxy-16,17-dihydrogibberellin A7 (atypical) 1 1 C[C@@]12[C@@H](O)C=C[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]([C@@](C5)(O)CO)C4
-> 16α,22α-dihydroxysaikogenin E (atypical) 1 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C[C@@H]6O
-> 16α-hydroxy-calotropagenin (atypical) 1 1 C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H](O)[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H]([C@@H](C[C@]35C=O)O)O
-> 16α-hydroxyolean-12-en-28-oic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> 16α-neoquassin derivative (atypical) 1 1 C[C@@H]1C=C(OC)C([C@@]2(C)[C@H]1C[C@@H]3[C@]4(C)[C@@H]2[C@@H](C(OC)C(C)[C@@H]4C[C@H](O)O3)O)=O
-> 16α-trans-feruloyloxyoleanan-12-ene (atypical) 1 1 C[C@]5(C)CC[C@]4(C)[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> 16β,17-dihydroxy-ent-kaurane-19-oic acid (atypical) 1 1 OC[C@@]1(O)[C@@H]2C[C@]3(CC[C@]4([C@](C)(CCC[C@@]4([C@]3(CC2)[H])C)C(O)=O)[H])C1
-> 16β,20S-3β-hydroxy-20-methyl-16,21-epoxypregn-5-en-21-one (atypical) 1 1 C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C21
-> 16β,22S-dihydroxycholest-4-en-3-one (atypical) 1 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CCC4=CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 17-hydroxyhecogenin (atypical) 1 1 C[C@H]1[C@@]2(O)[C@@H](O[C@]13CC[C@H](CO3)C)C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5CC([C@@]42C)=O)C)O
-> 18-hydroxyoctadec-9Z-enoic acid (atypical) 1 1 OCCCCCCCC/C=C\CCCCCCCC(O)=O
-> 18β-glycyrrhetic acid (atypical) 1 1 O[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@](C(O)=O)(C[C@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O
-> 19-hydrodeacetylnomilinic acid (atypical) 1 0
-> 19-hydroxyarachidic acid (atypical) 1 1 CC(O)CCCCCCCCCCCCCCCCCC(O)=O
-> 19-hydroxysarmentogenin (atypical) 1 1 O[C@H](C[C@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@]4([C@H](CC[C@]24O)C5=CC(OC5)=O)C)O)CC[C@@]13CO
-> 19-oxo-5α-carda-14,20(22)-dien-3-ol (atypical) 1 1 OC1CC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3=CCC4C(CO5)=CC5=O)C1
-> 1G17 protein (atypical) 1 0
-> 1H-indol-3-ol (atypical) 1 1 OC1=CNC2=CC=CC=C21
-> 1R,2R,4S-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2
-> 1R,2S,4S,6R-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1C[C@H](O)[C@]2([C@H](O)C1)C)(O2)C
-> 1R,2S,4S-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2
-> 1S,2R,4R-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2
-> 1S,2S,4R-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2
-> 1S,2S,4S,5R-2,5-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1[C@H](O)C[C@]2([C@@H](O)C1)C)(O2)C
-> 1S,2S,4S-2,4-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@]1(O)CC[C@]2([C@@H](O)C1)C)(O2)C
-> 1S,2S,4S-2,7-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1C[C@H](O)[C@]2(CC1)CO)(O2)C
-> 1S,4E-p-menth-4(8)-en-3-one-9-ol (atypical) 1 1 C[C@H](C1)CC/C(C1=O)=C(C)\CO
-> 1α,3β,14α,20-tetrahydroxy-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
-> 1α,3β,22R-trihydroxyergosta-5,24E-dien-26-oic acid (atypical) 1 1 C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C)=C(C)\C(O)=O
-> 1α,3β,27-trihydroxy-20S,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
-> 1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid (atypical) 1 1 C[C@H]5C[C@@H](C(=O)O)C4CC[C@]1(C)/C(=C\CC3[C@@]1(C)CCC2[C@@](C)(C)[C@@H](O)[C@H](O)[C@@H](O)[C@@]23C)C4[C@]5(C)O
-> 1β,3β,16β-trihydroxy-5α-cholesta-7,23-dione (atypical) 1 1 C[C@]12C(C3C(CC4C[C@H](C[C@H]([C@@]4(C3CC2)C)O)O)=O)C[C@@H](C1[C@@H](CC(CC(C)C)=O)C)O
-> 1β,3β,6α-trihydroxy-4α(15)-dihydrocostic acid (atypical) 1 0
-> 2',3',4,4'-tetrahydroxychalcone (atypical) 1 1 O=C(C1=CC=C(O)C(O)=C1O)/C=C/C2=CC=C(O)C=C2
-> 2',3'-dideoxythymidine (atypical) 1 1 Cc2cn([C@H]1CC[C@@H](CO)O1)c(=O)[nH]c2=O
-> 2',3-dihydroxy-5'-methylchalcone (atypical) 1 1 CC1=CC(C(/C=C/C2=CC(O)=CC=C2)=O)=C(O)C=C1
-> 2',4,4',9-tetrahydroxy-dihydrochalcone (atypical) 1 1 O=C(C1=CC=C(O)C=C1O)CC(O)C2=CC=C(O)C=C2
-> 2',5'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC=C2)C3=C(O)C=CC(O)=C3
-> 2'-C-methylmyricetin (atypical) 1 1 Cc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c(O)c1O
-> 2'-hydroxy-3'-prenylgenistein (atypical) 1 1 C/C(C)=C\CC1=C(O)C=CC(C2=COC3=CC(O)=CC(O)=C3C2=O)=C1O
-> 2'-hydroxy-6-prenylgenistein (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC=C(C3=C(O)C=C(O)C=C3)C2=O)C=C1O
-> 2'-hydroxyflavanol (atypical) 1 1 OC1=C(C=CC=C1)C2CC(O)C3=C(C=CC=C3)O2
-> 2'-hydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=C(O)C=CC=C3
-> 2,12-diketoporrigenin (atypical) 1 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC(=O)[C@@H](C6)O)C)O)C)C)OC1
-> 2,15-dihydroxypentadecanoic acid (atypical) 1 1 OCCCCCCCCCCCCCC(O)C(O)=O
-> 2,17,18-trihydroxyoctadecanoic acid (atypical) 1 1 OCC(O)CCCCCCCCCCCCCCC(O)C(O)=O
-> 2,2',4,4'-tetrahydroxy-bibenzyl (atypical) 1 1 OC1=CC=C(C(O)=C1)CCC2=CC=C(O)C=C2O
-> 2,2-dihydroxyacetic acid (atypical) 1 1 O=C(O)C(O)O
-> 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid (atypical) 1 1 C/C=C/CC/C=C/CC/C=C/CCCC/C=C/C(C(C)(C)C(O)=O)=O
-> 2,2-dimethylallylic alcohol (atypical) 1 1 C/C(C)=C\CO
-> 2,2-propanediol (atypical) 1 1 CC(C)(O)O
-> 2,2′-dimethoxy-7-hydroxy-4′,5′-methylenedioxy-isoflav-3-ene (atypical) 1 1 OC1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)C(OC)O2
-> 2,3,4,5,6-pentahydroxy-9,10-dihydrophenanthrene (atypical) 1 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=CC=C2CC3)C3=C1
-> 2,3,6-trihydroxybenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=CC(O)=C1O
-> 2,3-bis(hydroxymethyl)oxirane-2-carbonitrile (atypical) 1 1 N#CC1(CO)OC1CO
-> 2,3-butandiol (atypical) 1 1 CC(O)C(O)C
-> 2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol (atypical) 1 1 OCCCc3cc(O)c2OC(c1ccc(O)c(O)c1)C(CO)c2c3
-> 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid (atypical) 1 1 CC(C)(O)C2Cc1c(ccc(CCC(=O)O)c1O)O2
-> 2,3-dihydro-R-menthiafolic acid (atypical) 1 1 C=C[C@](C)(O)CCCC(C)C(=O)O
-> 2,3-dihydro-R/S-menthiafolic acid (atypical) 1 1 C=CC(C)(O)CCCC(C)C(=O)O
-> 2,3-dihydroxy-3'-carboxymethoxy-propionic acid (atypical) 1 1 O=C(O)C(O)[CH](O)OCC(O)=O
-> 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid (atypical) 1 1 O=C(O)C(O)[CH](O)OCC(O)=O
-> 2,3-dihydroxy-undec-4-enoic acid (atypical) 1 1 CCCCCC/C=C/C(O)C(O)C(=O)O
-> 2,3-methylenedioxy-5-allylphenol (atypical) 1 1 OC1=CC(CC=C)=CC2=C1OCO2
-> 2,4,10-trideacetyltaxol A (atypical) 1 1 CC1=C2[C@@H](O)C(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O
-> 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O
-> 2,4,6-trinitrophenol (atypical) 1 1 O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1
-> 2,4-dichlorophenoxyacetate (atypical) 1 0
-> 2,4-dichlorophenoxyacetic acid (atypical) 1 0
-> 2,4-dihydroxy-5,6-dimethylbenzoic acid (atypical) 1 1 Cc1c(C)c(C(=O)O)c(O)cc1O
-> 2,4-dihydroxy-6-pentylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCCCC
-> 2,4-dihydroxy-6-propylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCC
-> 2,4-dihydroxy-cis-cinnamic acid (atypical) 1 1 O=C(O)/C=C\C1=CC=C(O)C=C1O
-> 2,4-dihydroxyacetophenone (atypical) 1 1 OC1=CC(O)=CC=C1C(C)=O
-> 2,4-dihydroxybenzyl alcohol (atypical) 1 1 OCc1ccc(O)cc1O
-> 2,4R-dimethyl-docos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(C)/C(=O)O
-> 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\C(=O)O
-> 2,4S,6S-trimethyl-tetracos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(C)\C(=O)O
-> 2,5-dihydroxybenzoic (gentisic) acid (atypical) 1 0
-> 2,5-dihydroxycinnamic acid (atypical) 1 0
-> 2,6-diexohydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)[C@@H](O)CC1C[C@H]2O
-> 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid (atypical) 1 1 CC1=CC(O)=CC(OC2=CC(O)=C(C(O)=C2)C(O)=O)=C1
-> 2,6-dihydroxybenzoic acid (atypical) 1 0
-> 2,9-deacetyltaxacustone (atypical) 1 1 C=C1C2C(CC[C@@H]1O)[C@@H](O)[C@H](O)C1=C(C)C(=O)C[C@@]1(C(C)(C)O)[C@H]2O
-> 2-(1,2-dihydroxy-ethoxy)-D-glycerol (atypical) 1 1 OCC(CO)OC(O)CO
-> 2-(2,3-dihydroxypropylsulfanyl)acetic acid (atypical) 1 1 OCC(O)CSCC(O)=O
-> 2-(2,4-dihydroxyphenyl)acetonitrile (atypical) 1 1 N#CCC1=C(O)C=C(O)C=C1
-> 2-(2-acryloylethyl)carbamic acid (atypical) 1 1 C=CC(=O)OCCNC(=O)O
-> 2-(2-hydroxyphenyl)acetic acid (atypical) 1 1 O=C(O)Cc1ccccc1O
-> 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid (atypical) 1 1 CC(C(CCC(O)C)C(C)=C1)(C(O)=O)CC1=O
-> 2-(3-hydroxyphenyl)-ethanol (atypical) 1 1 C1=C(O)C=CC=C1CCO
-> 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol (atypical) 1 1 OCC(C1OCC(CO)O1)CO
-> 2-(4-hydroxyphenyl)acetic acid (atypical) 1 1 OC1=CC=C(CC(O)=O)C=C1
-> 2-(4-hydroxyphenyl)acetonitrile (atypical) 1 1 OC1=CC=C(CC#N)C=C1
-> 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol (atypical) 1 1 O/C=C/C1=CC=C(O)C=C1
-> 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol (atypical) 1 1 O/C=C\C1=CC=C(O)C=C1
-> 2-(7H-purin-6-ylamino)ethanol (atypical) 1 1 OCCNc1ncnc2[nH]cnc12
-> 2-(tetradecyl)hexadecanol (atypical) 1 1 CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC
-> 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCCC/C=C(C)/CCCCCCCCCCC/C=C/C(O)C(N)CO
-> 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) (atypical) 1 1 OC(C(CO)O)C(C)(N)C(O)=O
-> 2-amino-3-bromo-5-(trifluoromethyl)phenol (atypical) 1 1 BrC1=CC(C(F)(F)F)=CC(O)=C1N
-> 2-amino-3-hydroxycyclopent-2-enon (atypical) 1 1 N/C1=C(O)/CCC1=O
-> 2-amino-6-methyldec-6-en-1-ol (atypical) 1 1 CCC/C=C(C)/CCC[C@@H](N)CO
-> 2-amino-glyceraldehyde diacetal (atypical) 1 1 OC(O)C(N)CO
-> 2-aminopropanol (atypical) 1 1 CC(N)CO
-> 2-bromo-4-(trifluoromethyl)aniline (atypical) 1 1 BrC1=CC(C(F)(F)F)=CC=C1N
-> 2-butenoic acid (atypical) 1 1 C/C=C/C(=O)O
-> 2-chloroadenine (atypical) 1 1 Nc1nc(Cl)nc2[nH]cnc12
-> 2-cyanoethanol (atypical) 1 1 N#CCCO
-> 2-deoxypentitol (atypical) 1 1 OCCC(C(CO)O)O
-> 2-desoxy-α-ecdysone (atypical) 1 1 C[C@H]([C@H](O)CCC(C)(O)C)[C@H]1CC[C@]2(O)[C@]1(C)CCC3C2=CC([C@H]4[C@]3(C)CC[C@H](O)C4)=O
-> 2-dodecanoyl-3-hydroxy-docosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCC)C(=O)O
-> 2-hydroxy-1,4-benzoxazine-3(2H)-one (atypical) 1 1 C1=CC=C2C(=C1)NC(=O)C(O2)O
-> 2-hydroxy-1-phenylethan-1-one (atypical) 1 1 O=C(CO)c1ccccc1
-> 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile (atypical) 1 1 OC1=CC=C(C(C#N)O)C=C1
-> 2-hydroxy-2-adamantylethanol (atypical) 1 1 OCCC2(O)C1CC3CC(C1)CC2C3
-> 2-hydroxy-2-methylbutanenitrile (atypical) 1 1 CC(O)(C#N)CC
-> 2-hydroxy-21-methyltricosanoic acid (atypical) 1 1 CCC(C)CCCCCCCCCCCCCCCCCCC(O)C(=O)O
-> 2-hydroxy-3-methylbut-2-enenitrile (atypical) 1 1 O/C(C#N)=C(C)\C
-> 2-hydroxy-cis-17-hexacosenoic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(=O)O
-> 2-hydroxy-methyl-propiononitrile (atypical) 1 1 CC(O)(C#N)C
-> 2-hydroxyacrylaldehyde (atypical) 1 1 C=C(O)C=O
-> 2-hydroxygypsogenin (atypical) 1 1 C[C@@]1(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC12
-> 2-hydroxyheptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/C(O)C(=O)O
-> 2-hydroxynaringenin (atypical) 1 1 O=C1C[C@](C2=CC=C(O)C=C2)(O)OC3=CC(O)=CC(O)=C13
-> 2-hydroxynervonic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)O
-> 2-hydroxyoctadeca-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC/C=C/C(O)C(=O)O
-> 2-hydroxyoleic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCC(O)C(O)=O
-> 2-methyl-3-hydroxy-4-methoxy-pentanoic acid (atypical) 1 1 CC(OC)C(O)C(C)C(O)=O
-> 2-methyl-hypoxanthine (atypical) 1 1 Cc2nc1[nH]cnc1c(=O)[nH]2
-> 2-methyl-icos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC/C=C(C)/C(=O)O
-> 2-methylbutane-1,2,3,4-tetraol (atypical) 1 1 CC(CO)(C(CO)O)O
-> 2-methylpent-2-en-1-ol (atypical) 1 1 CC/C=C(C)/CO
-> 2-metyl-3-buten-2-ol (atypical) 1 1 C=CC(C)(C)O
-> 2-metyl-oxazoline (atypical) 1 1 N=C(C)O
-> 2-nonyl-4,6-dihydroxybenzoic acid (atypical) 1 1 OC1=CC(O)=CC(CCCCCCCCC)=C1C(O)=O
-> 2-octenoic acid (atypical) 1 1 CCCCC/C=C/C(=O)O
-> 2-oxindole-3-acetate (atypical) 1 0
-> 2-oxoethylideneamino uracil (atypical) 1 1 Nc1[nH]c(=O)[nH]c(=O)c1/N=C/C=O
-> 2-oxopropylideneamino uracil (atypical) 1 1 CC(=O)/C=N/c1c(N)[nH]c(=O)[nH]c1=O
-> 2-phenyl-4-hydroxy-6-methylchromane (atypical) 1 1 CC1=CC2=C(OC(C3=CC=CC=C3)CC2O)C=C1
-> 2-phenylethanamine (atypical) 1 1 NCCc1ccccc1
-> 2-sulfomalonic acid (atypical) 1 1 O=C(O)C(OS(=O)(O)=O)C(O)=O
-> 2-trimethylsilyl-ethanol (atypical) 1 1 C[Si](C)(C)CCO
-> 2-[(R)-1-carboxyethylamino]ethyl phosphonate (atypical) 1 1 OP(OCCN[C@@H](C(O)=O)C)=O
-> 20(30)-en-quinovic acid (atypical) 1 1 O[C@H](C(C)(C1CC[C@@]([C@](CC[C@@](CC2)3C(O)=O)4C(O)=O)5C)C)CC[C@]1(C)[C@@]5([H])CC=C4[C@]3([H])[C@@H](C)C2=C
-> 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid (atypical) 1 1 C=C(C)[C@@H]3CC[C@]2(C)C(C[C@@H](O)C1C([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]12C)[C@@]3(C)CCC(=O)O
-> 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 1 1 C[C@H](CC([C@H](O1)C1(C)C)=O)[C@H]2C(C(O)[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)O)C)C)=O
-> 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 1 1 C[C@H](CC([C@H](O)C(C)(C)O)=O)[C@H]1C(C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)=O
-> 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one (atypical) 1 1 CC(C)([C@]12[H])[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])CC1=O
-> 20R-18,20-epoxystrophanthidin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3(O)[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@@]6(COC(C6)=O)[C@H]5CC2
-> 20R-protopanaxadiol (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C
-> 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@@H]5C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12
-> 20S-18,20-epoxycannogenin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3([H])[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2
-> 20S-18,20-epoxystrophanthidin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3(O)[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2
-> 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid (atypical) 1 1 CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O
-> 21-hydroxydocosa-8E,11E,14E-trienoic acid (atypical) 1 1 O=C(O)CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(O)C
-> 21-hydroxysolasodine (atypical) 1 1 C[C@@H]1CC[C@]2(NC1)[C@@H](CO)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2
-> 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene (atypical) 1 1 CC(C)=C[C@H]1O[C@@H](O)[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)[C@@H]1O
-> 21β-hydroxysaikogenin G (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)[C@@H](O)C6
-> 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(C=CC3=C(CC[C@@H]4[C@@H](C(C(O)[C@H](C)C(C)C)O)C)[C@]4(C)CC[C@@]32[H])=C1
-> 22,25-diepisolasodine (atypical) 1 1 C[C@@H]1CN[C@]2(CC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2
-> 22,25-epoxyfurost-5-en-27-ol (atypical) 1 1 C[C@H]5C4C(CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)C[C@]56CCC(C)(CO)C6
-> 22-hydroxy-16-deoxoeucosterol (atypical) 1 1 CCC(=O)[C@H]5O[C@@]4(CC[C@@]3(C)C2CCC1[C@@](C)(CO)[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)[C@H](C)[C@H]5O
-> 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid (atypical) 1 1 CC(C)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C=CC3=C2C[C@](C(O)=O)(C)CC1=O
-> 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene (atypical) 1 1 C[C@@H]([C@@H](CC1)[C@](CC2)(C)C1C(CC3)C2[C@]4(C)C3C[C@@H](O)CC4)/C=C/[C@H](C)C(C)C
-> 22α,25R-spirosol-5-en-3β,12β,27-triol (atypical) 1 1 [H][C@]1(O[C@@]2(NC[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H]
-> 22α,25R-spirosol-5-en-3β,12β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H]
-> 22α-hydroxysaikogenin G (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C[C@@H]6O
-> 23,11(13)-guaiatreiene-12,6-olide-2-one (atypical) 1 1 C=C1C(O[C@H]2[C@H]1CCC(C)=C3C(C(O)=C([C@@]32C)C)=O)=O
-> 23,24-dihydroxyneoruscogenin (atypical) 1 1 C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C)C(O)C6O
-> 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol (atypical) 1 1 NCCOCCOCCOCCOCCOCCOCC(=O)O
-> 23-amino-tetracosane-2,3,22-triol (atypical) 1 1 CC(N)C(O)CCCCCCCCCCCCCCCCCCC(O)C(C)O
-> 23-hydroxy-demissidine (atypical) 1 1 C[C@H]6C[C@H](O)C5[C@@H](C)C4C(CC3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)N5C6
-> 23-hydroxytormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid (atypical) 1 1 C[C@@]1(C=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 23-oxo-olean-12-en-3α,30-diol-28-oic acid (atypical) 1 1 O[C@@H]1CC[C@]2(C([C@]1(C)C=O)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4C[C@@](CO)(CC5)C)C(O)=O)C)C)C
-> 23-oxo-olean-12-en-3α-ol-28,29-dioic acid (atypical) 1 1 C[C@@]1(C=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 23-oxorotungenic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C=O
-> 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4([C@H](O)C[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5C(O)CC)C)CC[C@@]12[H]
-> 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one (atypical) 1 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)CC[C@]1(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5C(CC)=O)C)CC2
-> 24,25-epoxyergosta-5-en-3β-ol (atypical) 1 1 C[C@H](CCC(C1(C)C)(O1)C)[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC[C@H](O)C5
-> 24-hydroxychiisanogenin (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C(CO)=C)[C@]5(C)[C@H](O)CC(O4)=O)(C)[C@]3(C)CC2)=O
-> 24-hydroxyterminolic acid (atypical) 1 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(CO)CO)(C)C
-> 24-methyldesmosterol (atypical) 1 1 C[C@H](CC/C(C)=C(C)\C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4
-> 24-methylenecholesterol (atypical) 1 1 CC(C)C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C
-> 24-oxorotundioic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C(O)=O
-> 24-oxotormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(C=O)C
-> 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol (atypical) 1 1 C=C(C)C(CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C)OO
-> 24R-ethyl-5α-cholest-7-en-3β-ol (atypical) 1 1 CC(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> 24β-ethylcholesta-5,22,25-trien-3β-ol (atypical) 1 1 C[C@H](C=C[C@H](CC)C(C)=C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> 25-al-olean-18-en-30-oic acid (atypical) 1 1 C[C@]1(C)[C@@H](O)CC[C@@]2(C=O)C1CC[C@]5(C)C2CCC4/C3=C/[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C
-> 25-anhydrocimigenol (atypical) 1 1 C[C@@H]1C[C@@H]2[C@@H](C(C)=C)O[C@@]3(O2)[C@H]1[C@@]4(C)CC[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)[C@H]3O
-> 25-phenylpentacosanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1
-> 25epi-ruizgenin (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C[C@@H](O)[C@@H]6[C@]5(C)CC[C@H](O)C6)O2
-> 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone (atypical) 1 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)CC[C@]1(C)C3=C([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@H]5C)OC[C@@]5(O6)C[C@@H](C)C6=O)C)CC2
-> 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one (atypical) 1 1 C[C@@H](CO)CC[C@]5(O)OC4CC3C2CCC1C[C@@H](O)[C@H](O)C[C@]1(C)C2CC(=O)[C@]3(C)C4[C@H]5C
-> 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one (atypical) 1 1 C[C@@H](CO)CC[C@]5(O)OC4CC3C2CCC1C[C@@H](O)[C@H](O)C[C@]1(C)/C2=C\C(=O)[C@]3(C)C4[C@H]5C
-> 25R-5α-furostan-2α,3β,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5
-> 25R-5α-furostan-3β,6β,22α,26-tetrol (atypical) 1 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5α-spirostan-1α,3β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)C[C@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-5α-spirostan-2α,3β,12β-triol (atypical) 1 1 CC1CCC6(CC1)CC5CC4C3CCC2C[C@@H](O)[C@H](O)C[C@]2(C)C3C[C@@H](O)[C@]4(C)C5[C@H]6C
-> 25R-5α-spirostan-3β,12α-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@H](O)[C@]4(C)[C@]13[H]
-> 25R-5α-spirostan-3β,12β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H]
-> 25R-5α-spirostane-2α,3β,5-triol (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC[C@]6(O)[C@]5(C)C[C@@H](O)[C@H](O)C6)O2
-> 25R-5β-furost-20(22)-en-2β,3β,26-triol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-5β-spirostan-3β,24S-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25R-furost-4-en-3-one (atypical) 1 1 C[C@@H](CO)CCC5(O)O[C@H]4CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> 25R-furost-4-en-3β,22,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CCC5[C@]4(C)CC[C@H](O)C=5
-> 25R-furost-5-en-3β,14,22,26-tetrol (atypical) 1 1 C[C@H]1[C@@H]2[C@H](CC3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O
-> 25R-furost-5-en-3β,17α,22α,26-tetrol (atypical) 1 1 C[C@@H]1[C@@](CC[C@H](CO)C)(O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4CC[C@@]3([C@]21O)C)C)O)O
-> 25R-furostan-1β,3β,4β,5β,22,26-hexol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-furostan-2α,3β,26-triol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)[C@H]2C)C[C@@]3([H])[C@]4([H])CCC5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25R-spirost-5-en-3β,12α-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@H](O)[C@]4(C)[C@]13[H]
-> 25R-spirost-5-en-3β,17,24R-triol (atypical) 1 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@@H](C)[C@H](O)C6)O2
-> 25S-5α-spirostan-1β,3α-diol (atypical) 1 1 C[C@@H]1CCC6(OC1)OC5CC4C3CCC2C[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> 25S-furost-4-en-3β,22,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CCC5[C@]4(C)CC[C@H](O)C=5
-> 25S-furost-5-en-3β,14α,22,26-tetrol (atypical) 1 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@H](C)[CH2]O)O
-> 25S-furost-5-en-3β,22α,26,27-tetrol (atypical) 1 1 [H][C@]1(O[C@@](CC[C@H](CO)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 25S-spirost-5-en-3β,17α,27-triol (atypical) 1 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@H](CO)CC6)O2
-> 25S-spirost-5-en-3β,22α,26,27-tetrol (atypical) 1 1 [H][C@]1(O[C@@]2(O[CH](O)[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-spirostan-3β-ol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CCC6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> 25S-spirostane-3β,5β,6α-triol (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C[C@@H](O)[C@@]6(O)[C@]5(C)CC[C@H](O)C6)O2
-> 26-deoxyactein aglycon (atypical) 1 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@H]8[C@](CO2)(C)O8
-> 27-oxo-1,3R-octacosanediol (atypical) 1 1 CC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO
-> 27-oxoursolic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C=O)4[C@@](C)3CCC2C1(C)C
-> 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid (atypical) 1 1 C[C@]1(CO)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(CC6=O)CC[C@H]([C@]6(C(O)=O)C)[C@]5(O)CC[C@](C)4[C@@](C)3CCC12)=O
-> 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol (atypical) 1 1 CC[C@@H]([C@@H](CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCc1ccc(O)cc1)O)O)C)OC
-> 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid (atypical) 1 1 CCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O
-> 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid (atypical) 1 1 OC(/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCCCC)=O
-> 2R,3-dihydroxy-tetracos-17Z-enoic acid (atypical) 1 1 O=C(O)[C@H](O)C(O)CCCCCCCCCCCCC/C=C\CCCCCC
-> 2R,3R,4S,5S-tetrahydroxypyrrolidine (atypical) 1 1 O[C@H]1N[C@@H](O)[C@@H](O)[C@H]1O
-> 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol (atypical) 1 1 OC1=CC=C(C=C1)[C@@H]2[C@@H](O)CC3=C(O2)C(O)=C(O)C=C3O
-> 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone (atypical) 1 1 O=C1[C@@H](/C(C)=C/O)CC[C@H](C)C1
-> 2R-5,7,8,4'-tetrahydroxy-flavanone (atypical) 1 1 O=C1C[C@H](C2=CC=C(O)C=C2)OC3=C1C(O)=CC(O)=C3O
-> 2R-hydroxy-heneicos-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> 2R-hydroxy-heptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> 2R-hydroxy-icos-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> 2R-hydroxyheneicosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 2R-hydroxyoctadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)O
-> 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCCC[C@@H](O)CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[C@H](O)C(O)=O
-> 2S,4S,6S,8S-tetramethyl-lignoceric acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC
-> 2S,4S,6S-trimethyl-lignoceric acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC
-> 2S,4S-dimethyl-behenic acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC
-> 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol (atypical) 1 1 N[C@H]([C@@H](CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC)O)CO
-> 2S-amino-11-phenylundecane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCCCCC1=CC=CC=C1)O)O)CO
-> 2S-amino-13-phenyltridecane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCCCCCCC1=CC=CC=C1)O)O)CO
-> 2S-amino-6-phenylhexane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCC1=CC=CC=C1)O)O)CO
-> 2S-amino-8-phenyloctane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCC1=CC=CC=C1)O)O)CO
-> 2S-hydroxy-4-oxopentanoic acid (atypical) 1 1 CC(C[C@H](O)C(O)=O)=O
-> 2S-phenylpropanoic acid (atypical) 1 1 C[C@@H](C1=CC=CC=C1)C(O)=O
-> 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O
-> 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid (atypical) 1 0
-> 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid (atypical) 1 0
-> 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C[C@@H][C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1
-> 2α,3β-(22R)-cholestane-6-one-2,3,22-triol (atypical) 1 1 CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC(C4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 2α,7,12-trihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)CC[C@@]2(C)OC3(C)CO
-> 2α,7,8β-trihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)[C@H](O)C[C@@]2(C)OC3(C)C
-> 2α,7-dihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)CC[C@@]2(C)OC3(C)C
-> 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide (atypical) 1 1 C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1[C@@H](O)C[C@@]2(C)O
-> 2β,23-dihydroxy-acacic alcohol (atypical) 1 1 C[C@]12C[C@H](O)[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)C5
-> 3',4',5,6,7-pentahydroxyisoflavone (atypical) 1 1 O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)c(O)c(O)c12
-> 3',4',6,7-tetrahydroxyisoflavone (atypical) 1 1 OC1=CC=C(C2=COC3=CC(O)=C(O)C=C3C2=O)C=C1O
-> 3',4'-dihydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C(O)=C3)O
-> 3',4'-dihydroxy-6-methylflavanone (atypical) 1 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C(O)=C3)O
-> 3',4'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O
-> 3',4'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O
-> 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine (atypical) 1 1 CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
-> 3'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=CC(O)=C3
-> 3'-hydroxyflavanol (atypical) 1 1 OC1=CC(C2CC(C3=C(O2)C=CC=C3)O)=CC=C1
-> 3'-hydroxyphloretin (atypical) 1 1 O=C(C1=C(C=C(C=C1O)O)O)CCC2=CC(O)=C(O)C=C2
-> 3'-methoxy-5,7,4'-trihydroxy-flavanone (atypical) 1 1 O=C1CC(C2=CC=C(O)C(OC)=C2)OC3=C1C(O)=CC(O)=C3
-> 3'R-hydroxymarmesin (atypical) 1 1 O=C1OC2=CC3=C([C@@H](O)[C@@H](C(O)(C)C)O3)C=C2C=C1
-> 3,3',4,4'-tetrahydroxy-μ-truxinic acid (atypical) 1 1 O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)c(O)c1
-> 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan (atypical) 1 1 OCCCC1=CC(O)=C2C(C(CO)[C@@H](C3=CC(OC)=C(O)C=C3)O2)=C1
-> 3,4'-dihydroxyflavone (atypical) 1 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 3,4-dehydro-5-carboxystrictosidine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2=N[C@H](C(O)=O)Cc(c2[nH]3)c4c3cccc4
-> 3,4-dehydro-6-hydroxymellein (atypical) 1 1 Cc2cc1cc(O)cc(O)c1c(=O)o2
-> 3,4-difluorobenzoic alcohol (atypical) 1 1 FC1=C(F)C=C(CO)C=C1
-> 3,4-dihydro-3-methoxyasperuloside aglycon (atypical) 1 0
-> 3,4-dihydroaucubin (atypical) 1 0
-> 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid (atypical) 1 1 C/C(C)=C\CC1=CC(C(O)=O)=CC(O)=C1O
-> 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O1
-> 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=C(O)C=C2)O1
-> 3,4-dihydroxyacetophenone (atypical) 1 1 O=C(C)C1=CC=C(O)C(O)=C1
-> 3,4-dihydroxyallylbenzene (atypical) 1 1 C=CCc1ccc(O)c(O)c1
-> 3,4-dihydroxybenzaldehyde (atypical) 1 1 O=Cc1ccc(O)c(O)c1
-> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C=C1
-> 3,4-dihydroxyphenyl-1,2-ethanediol (atypical) 1 0
-> 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=CC(O)=C2)O1
-> 3,4-secogypsogenic acid (atypical) 1 1 C[C@@]1([C@@H](CC[C@@]2([C@@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(C)(CC4)C)C(O)=O)C)C)C(C(O)=O)=C)CCCO
-> 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)C1CCO
-> 3,5,5-trimethylcyclohex-3-en-1-ol (atypical) 1 1 CC1=CC(C)(C)CC(O)C1
-> 3,5,7-trihydroxy-coumarin (atypical) 1 1 O=c2oc1cc(O)cc(O)c1cc2O
-> 3,5-dichlorobenzene-1,2-diol (atypical) 1 1 OC1=CC(Cl)=CC(Cl)=C1O
-> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1
-> 3,6,2'-trihydroxyflavonol (atypical) 1 1 O=C1C2=CC(O)=CC=C2OC(C3=C(C=CC=C3)O)=C1O
-> 3,6-diphenylbenzene-1,2,4-triol (atypical) 1 1 OC1=C(C2=CC=CC=C2)C(O)=CC(C3=CC=CC=C3)=C1O
-> 3,7,11,15,19,23,27,31-octamethyldotriacontanol (atypical) 1 1 CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCO
-> 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]/2(C)CC[C@H](O)[C@](C)(C)C2=C\[C@H](O)[C@]34C
-> 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (atypical) 1 1 CC(O)(C)C(O)CCC(C(O)CO)=C
-> 3,7-dimethyl-3,8-dihydroxy-oct-1-ene (atypical) 1 1 C=CC(C)(O)CCCC(C)CO
-> 3,7-dimethyloct-1-ene-3,6,7-triol (atypical) 1 1 C=CC(C)(O)CCC(C(C)(O)C)O
-> 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one (atypical) 1 1 OC1=C2C(C=C(CC(O)C(Cl)Cl)OC2=O)=CC(OC)=C1
-> 3-(3,4-dichlorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC(Cl)=C(Cl)C=C1
-> 3-(3-hydroxyphenyl)propanoic acid (atypical) 1 1 O=C(O)CCc1cccc(O)c1
-> 3-(4-chlorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(Cl)C=C1
-> 3-(4-fluorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(F)C=C1
-> 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (atypical) 1 1 COC1=C(C=CC(=C1)CC(CO)O)O
-> 3-(4-hydroxyphenyl)-1-propanol (atypical) 1 1 C1=CC(=CC=C1CCCO)O
-> 3-(4-methylphenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(C)C=C1
-> 3-(4-trifluoromethylphenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(C(F)(F)F)C=C1
-> 3-(hydroxymethyl)-2-pentylphenol (atypical) 1 1 OC1=CC=CC(CO)=C1CCCCC
-> 3-(methylthio)propanoic acid (atypical) 1 1 O=C(O)CCSC
-> 3-acetyl-7-hydroxycoumarin (atypical) 1 1 CC(c(cc(ccc(O)c1)c1o2)c2=O)=O
-> 3-aminobutyric acid (atypical) 1 1 CC(N)CC(O)=O
-> 3-aminopropan-1-ol (atypical) 1 1 C(CN)CO
-> 3-aminopropanol= SMILES NCC{1}CO (atypical) 1 0
-> 3-dihydroalisol A (atypical) 1 1 OC1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(O)C)CC[C@]34C)C1(C)C
-> 3-epi-serratagenic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3-hydroxy propanoic acid (atypical) 1 1 C(O)CC(O)=O
-> 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one (atypical) 1 1 O=C1C(C=CC=C2)=C2OC3=C1C(OC)=CC(O)=C3OC
-> 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide (atypical) 1 1 C[C@]7(C)CCC56CC[C@@]4(C)[C@]2(C)CCC1[C@@](C)(C)[C@@H](O)CC[C@]1(C)C2[C@@H]3O[C@@H]3[C@]4(OC5=O)C6C7
-> 3-hydroxy-2-hydroxymethylanthraquinone (atypical) 1 1 O=C(C1=C2C=C(O)C(CO)=C1)C3=CC=CC=C3C2=O
-> 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone (atypical) 1 1 O=C1C(O)=C(C)OCC1
-> 3-hydroxy-2-methylbutanoic acid (atypical) 1 1 CC(O)C(C)C(O)=O
-> 3-hydroxy-3-methylbutanol (atypical) 1 1 CC(C)(O)CC(=O)O
-> 3-hydroxy-germacra-1(10)-en-6,12-olide (atypical) 1 1 C/C1=C\C[C@H](O)/C(C)=C/[C@H]([C@H]([C@@]2(C)[H])CC1)OC2=O
-> 3-hydroxy-β-ionol (atypical) 1 1 CC1=C(/C=C/C(O)C)C(C)(C)CC(O)C1
-> 3-hydroxycoumarin (atypical) 1 1 C1=CC=C2C(=C1)C=C(C(=O)O2)O
-> 3-hydroxyphytanol (atypical) 1 1 CC(CCCC(CCCC(CCCC(C)C)C)C)(O)CCO
-> 3-hydroxyvaline (atypical) 1 1 CC(C)(O)C(N)C(=O)O
-> 3-methoxy-4-hydroxy-phenol (atypical) 1 1 OC1=CC=C(O)C(OC)=C1
-> 3-methyl-acetobenzene-2,4-diol (atypical) 1 1 CC(C1=CC=C(O)C(C)=C1O)=O
-> 3-methyl-but-3-en-1,2S-diol (atypical) 1 1 C=C(C)[C@H](O)CO
-> 3-methylbut-2-en-1-ol (atypical) 1 1 C/C(C)=C/CO
-> 3-methylbut-3-en-1-ol (atypical) 1 1 C=C(C)CCO
-> 3-methylbutan-1,2,3,4-tetraol (atypical) 1 0
-> 3-methylindolyl glucosinolate aglycon (atypical) 1 1 O=S(O/N=C(S)/CC1=CNC2=CC=CC=C21)(O)=O
-> 3-methylindolyl glucosinolate aglycon 2 (atypical) 1 1 S/C(C(N1)=C(C)C2=C1C=CC=C2)=N\OS(=O)([O-])=O
-> 3-methylnaphthalene-1,6,8-triol (atypical) 1 1 OC1=CC(C)=CC2=C1C(O)=CC(O)=C2
-> 3-nitropropanol (atypical) 1 1 O=[N+]([O-])CCCO
-> 3-oxo-1,25R-hexacosanediol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCC(=O)CCO
-> 3-oxo-isopolygalic-13(14)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)[C@]2(C)C1
-> 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid (atypical) 1 1 CC1(C)C(C[C@@H](O)[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O
-> 3-oxo-α-ionol (atypical) 1 1 CC1=CC(CC(C)(C)C1/C=C/C(O)C)=O
-> 3-oxohederagenin (atypical) 1 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1CC[C@]23C)C4C5
-> 3-pentyl-1,2,5-benzenetriol (atypical) 1 1 CCCCCc1cc(O)cc(O)c1O
-> 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one (atypical) 1 1 O=C(CCc1ccccc1)c1c(O)cc(O)c(O)c1O
-> 3-phenyl-1-propanol (atypical) 1 1 C1=CC=C(C=C1)CCCO
-> 3-phenylpropanoic acid (atypical) 1 1 O=C(CCC1=CC=CC=C1)O
-> 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid (atypical) 1 1 C/C=C(CO)/C(CCO)CC(O)=O
-> 30-hydroxyrotundic acid (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4[C@@]5(O)C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5CO
-> 30-norolean-12-en-3α,20α,23-triol-28-oic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 30-norolean-12-en-3α,20α-diol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)OC(C)(C)[C@@H]2[C@@H](O)C[C@]34C
-> 3d-hexitol (atypical) 1 1 OCC(CC(C(CO)O)O)O
-> 3d-hexonic acid (atypical) 1 1 OC(CC(C(CO)O)O)C(O)=O
-> 3R,6R-3-methoxy-α-ionone (atypical) 1 1 CC1(C)[C@@H](/C=C/C(C)=O)C(C)=C[C@H](O)C1
-> 3R-desmethylvogeloside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@H](O)O1
-> 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O
-> 3R-hydroxy-undecanoic acid (atypical) 1 1 O=C(O)C[C@@H](O)CCCCCCCC
-> 3R-phyllodulcin (atypical) 1 1 O=C1C2=C(O)C=CC=C2C[C@@](C3=CC(O)=C(OC)C=C3)([H])O1
-> 3R-thunberginol H (atypical) 1 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(OC)C(OC)=C3)([H])O2)=CC=C1
-> 3S,11S-dihydroxy-palmitic acid (atypical) 1 1 CCCCC[C@H](O)CCCCCCC[C@H](O)CC(O)=O
-> 3S-desmethylvogeloside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@@H](O)O1
-> 3S-thunberginol H (atypical) 1 1 OC1=C(C2=O)C(C[C@](C3=CC=C(OC)C(OC)=C3)([H])O2)=CC=C1
-> 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid (atypical) 1 1 CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC(=O)O
-> 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]4CC[C@]5(C(=O)O)CC[C@]3(C)C(C[C@@H](O)C2[C@@]1(C)CC[C@@H](O)[C@](C)(C)C1CC[C@]23C)C45
-> 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12
-> 3α,23,29-trihydroxyolean-12-en-28-oic acid (atypical) 1 1 C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1
-> 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid (atypical) 1 1 O[C@@H]1CC[C@@]2(C3=C(CC[C@H]2C1(C)C)[C@]4(C)CC[C@@H]([C@@]4(C)CC3)[C@@H](C/C=C(C(C)=C)\C)C(O)=O)C
-> 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)C2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
-> 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid (atypical) 1 1 C[C@]1(C(=O)O)CC[C@@]2(CO)C(=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1
-> 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one (atypical) 1 1 C[C@]1(O)C[C@H](/C=C(C)\C)O[C@H]2[C@H]1[C@](CC([C@]3(C)[C@H]4CC=C5C3CCC(O)C5(C)C)=O)(C)[C@@]4(C)C2
-> 3β,16α,24-trihydroxyoleana-12-en-28-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3β,16β,17α-trihydroxycholest-5-en-22-one (atypical) 1 1 CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
-> 3β,16β,23,28-tetrahydroxyolean-18-ene (atypical) 1 1 CC5(C)/C=C\4C3CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(CO)C1CC[C@@]2(C)[C@]3(C)C[C@H](O)[C@@]4(CO)C[C@@H]5O
-> 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid (atypical) 1 1 C[C@]1(C(O)=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
-> 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid (atypical) 1 1 C[C@]1(O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1
-> 3β,21β,28-trihydroxyolean-12-en (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@H](O)C[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 3β,23,27-trihydroxylup-20(29)-en-28-oic acid (atypical) 1 1 CC([C@@H]1CCC2(C(O)=O)CC[C@@]3(CO)[C@]4(C)CCC5[C@](C)(CO)[C@@H](O)CC[C@]5(C)C4CCC3C21)=C
-> 3β,23-dihydroxy-lup-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]4CCC5(C(=O)O)CC[C@@]3(C)C2CCC1C(CCC(O)[C@@]1(C)CO)C2CCC3C45
-> 3β,23-dihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(CC[C@@]2(CC[C@@]3(C(C2C1)=CCC4[C@]5(CC[C@@H]([C@@](CO)(C5CC[C@]43C)C)O)C)C)C(O)=O)C
-> 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid (atypical) 1 1 C[C@@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)C1CC[C@]23C)C4C5
-> 3β,4β-dihydroxy-7,8-dihydro-β-ionol (atypical) 1 1 C/C1=C(CCC(C)O)/C(C)(C)C[C@@H](O)[C@H]1O
-> 3β,4β-dihydroxy-7,8-dihydro-β-ionone (atypical) 1 1 CC1=C(CCC(C)=O)C(C)(C)C[C@@H](O)[C@H]1O
-> 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene (atypical) 1 1 C/C(C)=C\CC[C@@H](C)[C@H]4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C
-> 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene (atypical) 1 1 C/C(C)=C\CC[C@@H](C)[C@H]4[C@@H](O)C[C@@]5(C)C2C[C@@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C
-> 3β,7β,15α-trihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)C[C@@H]([C@]3(C)C([C@@H]2C1)=CC[C@@H]4[C@@]5(C)CC[C@H](O)C([C@@H]5C[C@H](O)[C@]43C)(C)C)O
-> 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)/C4=C([C@@H](O)C[C@@H]12)/[C@]3(C)[C@H](O)C[C@H](C(=O)O)[C@@]3(C)CC4=O
-> 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene (atypical) 1 1 CC1(C)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@]3(CO)C2CCC4([C@@](C)(CC/C=C(CO)\C)O)[C@]3(CCC4)C
-> 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC([C@H]1COC)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C
-> 3β-hydroxy-13-epimanool (atypical) 1 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC[C@@](C)(C=C)O
-> 3β-hydroxy-5α,14α-androst-8-en (atypical) 1 1 C[C@@]12CCCC1/C4=C(CC2)/[C@@]3(C)CC[C@H](O)CC3CC4
-> 3β-hydroxy-isopolygalic-13(14)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]2(C)C1
-> 3β-hydroxy-isopolygalic-14(15)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CC=C3C(CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]2(C)C1
-> 3β-hydroxy-olean-12-ene-23,28,30-trioic acid (atypical) 1 1 C[C@]5(C(=O)O)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@@H]4C5
-> 3β-hydroxy-solanascone (atypical) 1 1 C[C@@H]1[C@@H](O)C([C@H]2C[C@]3(C)[C@@]2(C)[C@]14CC[C@@H]3C4)=O
-> 3β-hydroxy-solavetivone (atypical) 1 1 C[C@@H]1[C@@H](O)C(C=C(C)[C@]12CC[C@@H](C(C)=C)C2)=O
-> 3′-azido-3′-deoxythymidine (atypical) 1 1 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
-> 4"-hydroxyimperatorin (atypical) 1 1 O=C1OC2=C(OC/C=C(CO)\C)C3=C(C=CO3)C=C2C=C1
-> 4'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C=C3)O
-> 4'-hydroxy-6-methylflavanone (atypical) 1 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C=C3)O
-> 4'-hydroxy-6-methylflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC=C(O)C=C3
-> 4'-hydroxyflavan-4(S)-ol (atypical) 1 1 OC1=CC=C(C=C1)C2C[C@@H](C3=C(O2)C=CC=C3)O
-> 4'-hydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin (atypical) 1 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)[C@H]3C
-> 4,4'-dihydroxy-β-truxinic acid (atypical) 1 1 O=C(O)[C@@H]1[C@H](C(O)=O)[C@@H](C2=CC=C(O)C=C2)[C@H]1C3=CC=C(O)C=C3
-> 4,5,6-trihydroxy-2-methoxyhexanoic acid (atypical) 1 1 O=C(O)C(OC)CC(O)C(O)CO
-> 4,5-dihydroblumenol (atypical) 1 1 C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C
-> 4,8,12,16,20-pentamethylheptanol (atypical) 1 1 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO
-> 4,8,12,16,20-pentamethyltricosanol (atypical) 1 1 CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO
-> 4-(2-aminoethyl)phenol (atypical) 1 1 OC1=CC=C(CCN)C=C1
-> 4-(2-hydroxypropyl)phenol (atypical) 1 1 CC(O)Cc1ccc(O)cc1
-> 4-(2-nitroethyl)phenol (atypical) 1 1 O=[N+]([O-])CCC1=CC=C(O)C=C1
-> 4-(4-nitrophenylazo)aniline (atypical) 1 1 C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]
-> 4-(dimethylamino)phenyl]diazenyl}phenol (atypical) 1 1 CN(C)c2ccc(/N=N/c1ccc(O)cc1)cc2
-> 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol (atypical) 1 1 CC1=C(O)C(CO)=C(C)C(C)=C1O
-> 4-(t-butyl)-benzoic alcohol (atypical) 1 1 OCC1=CC=C(C(C)(C)C)C=C1
-> 4-amino-2-hydroxybutanol (atypical) 1 1 NCCC[C@H](O)O
-> 4-amino-butanol (atypical) 1 1 NCCCC(O)
-> 4-aminobutyric acid (atypical) 1 1 O=C(O)CCCN
-> 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile (atypical) 1 1 N#CC1=CN=C2NC=NC(N)=C21
-> 4-azidobutanol (atypical) 1 1 OCCCCN=[N+]=[N-]
-> 4-bromobenzoic acid (atypical) 1 1 O=C(O)c1ccc(Br)cc1
-> 4-Bromobenzyl alcohol (atypical) 1 1 OCc1ccc(Br)cc1
-> 4-Chlorobenzyl alcohol (atypical) 1 1 OCc1ccc(Cl)cc1
-> 4-chlorophenol (atypical) 1 1 Oc1ccc(Cl)cc1
-> 4-chlorophenyl carbamic acid (atypical) 1 1 O=C(CO)Nc1ccc(Cl)cc1
-> 4-demethoxyumbilicaxanthone A (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(CC3=C(C2=O)C=C(O)C=C3O)C(O)=C1
-> 4-demethoxyumbilicaxanthone B (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(CC3=C(C2=O)C(C/C=C(C)\C)=C(O)C=C3O)C(O)=C1
-> 4-dihydrophaseic acid (atypical) 1 1 O=C(O)/C=C(C)\C=C\[C@@]1(O)[C@@]2(C)C[C@@H](O)C[C@]1(C)OC2
-> 4-fluorobenzoic alcohol (atypical) 1 1 FC1=CC=C(CO)C=C1
-> 4-hydroxy-15′-carboxylfarnesyltoluquinol (atypical) 1 1 C/C(CC/C=C(C)/CC/C=C(C)\C(O)=O)=C\CC1=CC(O)=C(C)C=C1O
-> 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone (atypical) 1 1 CC(C)=c1oc(C)c(O)c1=O
-> 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile (atypical) 1 1 N#C[C@@H](O1)[C@@]1(C)CO
-> 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid (atypical) 1 1 C/C(C)=C\Cc1cc(C(=O)O)ccc1O
-> 4-hydroxy-3-methylbut-2Z-ene nitrile (atypical) 1 1 N#C/C=C(C)\CO
-> 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one (atypical) 1 1 O=C1C=CC(CCO)(O)C=C1
-> 4-hydroxy-5-methylfuran-3(2H)-one (atypical) 1 1 C/C1=C(O)/C(=O)CO1
-> 4-hydroxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(O)C=C(CCCCC)O1
-> 4-hydroxy-benzyl-nitrile (atypical) 1 1 N#CC1=CC=C(O)C=C1
-> 4-hydroxy-benzyl-thiocarbamate (E) (atypical) 1 1 S=C(O)NCC1=CC=C(O)C=C1
-> 4-hydroxyalangifolioside aglycon (atypical) 1 1 OC1=CC(CC2=C(O)C(C(O)=O)=C(O)C=C2)=C(O)C=C1
-> 4-hydroxybenzaldehyde (atypical) 1 1 OC1=CC=C(C=O)C=C1
-> 4-hydroxybenzyl alcohol (atypical) 1 1 OC1=CC=C(CO)C=C1
-> 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol (atypical) 1 1 OC1=CC=C(CO)C=C1
-> 4-Hydroxybutyl (atypical) 1 0
-> 4-hydroxycoumarin (atypical) 1 1 C1=CC=C2C(=C1)C(=CC(=O)O2)O
-> 4-hydroxyglucobrassicin aglycon (atypical) 1 0
-> 4-Hydroxyindolylmethyl (atypical) 1 0
-> 4-hydroxymethylcatechol (atypical) 1 1 OCc1ccc(O)c(O)c1
-> 4-hydroxyphenazine-1-carboxylic acid (atypical) 1 1 O=C(O)C1=CC=C(O)C2=NC3=CC=CC=C3N=C21
-> 4-hydroxysafranal (atypical) 1 0
-> 4-methoxyfuran-2(5H)-one-5β-ol (atypical) 1 1 O=C1O[C@@H](O)C(OC)=C1
-> 4-methoxyindol-3-ylmethyldesulfoglucosinolate (atypical) 1 0
-> 4-Methoxyindolylmethyl (atypical) 1 0
-> 4-methylbenzoic alcohol (atypical) 1 1 OCC1=CC=C(C)C=C1
-> 4-methylresorcinol (atypical) 1 1 OC1=CC(O)=C(C)C=C1
-> 4-methylthiobutyldesulfoglucosinolate (atypical) 1 0
-> 4-phenylbutan-1-ol (atypical) 1 1 OCCCCC1=CC=CC=C1
-> 4-pyridylcarbamic acid (atypical) 1 1 O=C(CO)Nc1ccncc1
-> 4-trifluoromethylbenzoic alcohol (atypical) 1 1 OCC1=CC=C(C(F)(F)F)C=C1
-> 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol (atypical) 1 1 OC/C=C/c1ccc(O)cc1O
-> 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol (atypical) 1 1 C[C@@H](O)CCc1ccc(O)c(O)c1
-> 4R,6R-2,3-dihydro-menisdaurilide (atypical) 1 1 O=C1O[C@@]2([H])C(CC[C@@H](O)C2)=C1
-> 4S,6R-2,3-dihydro-aquilegiolide (atypical) 1 1 O=C1O[C@@]2([H])C(CC[C@H](O)C2)=C1
-> 4S-methylheptacosanol (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(O)
-> 4α(15),11β(13)-tetrahydroridentin B (atypical) 1 0
-> 4α(15)-dihydroridentin B (atypical) 1 0
-> 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C
-> 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C=C5C(CC)=O)C)CC[C@@]12[H]
-> 4′-hydroxy-α-mangostin (atypical) 1 1 O=C1C2=C(C=C(O)C(C/C=C(CO)/C)=C2O)OC3=CC(O)=C(OC)C(C/C=C(C)/C)=C31
-> 5"-hydroxyimperatorin (atypical) 1 1 O=C1OC2=C(OC/C=C(C)\CO)C3=C(C=CO3)C=C2C=C1
-> 5'-deoxy-5'-(methylthio)adenosine (atypical) 1 1 CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C2N=CN=C3N
-> 5'-hydroxymorin (atypical) 1 1 O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(O)cc(O)c12
-> 5(S)-5-carboxystrictosidine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2N[C@H](C(O)=O)Cc(c2[nH]3)c4c3cccc4
-> 5,2'-dihydroxy-7,8,6'-trimethoxyflavone (atypical) 1 1 O=C1C=C(C2=C(OC)C=CC=C2OC)OC3=C1C(O)=CC(O)=C3O
-> 5,6,7,2',3',4',5'-heptahydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C(O)=C(O)C(O)=C2)C3=C(O)C(O)=C(O)C(O)=C3
-> 5,6,7,3',4',5'-hexahydroxyflavone (atypical) 1 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C=C2C3=CC(O)=C(O)C(O)=C3
-> 5,6,7,8,2',3',4'-heptahydroxyflavone (atypical) 1 1 OC1=C(O)C(O)=C(C=C1)C(O2)=C(O)C(C3=C2C(O)=C(O)C(O)=C3O)=O
-> 5,6,7-trihydroxycoumarin (atypical) 1 1 O=C1OC2=C(C(O)=C(O)C(O)=C2)C=C1
-> 5,6,8-hydro-7-amino-hexanoic acid (atypical) 1 1 NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(O)=C(C)C(O)=C2O
-> 5,6-dihydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2
-> 5,6-epoxy-5,6-dihydro-3-hydroxy-β-ionol (atypical) 1 1 C[CH:1](O)/C=C/C12OC1(C)CC(O)CC2(C)C
-> 5,7,2',3',4',5'-hexahydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=C(O)C(O)=C(O)C(O)=C3
-> 5,7,2',3',5',6'-hexahydroxyflavone (atypical) 1 1 O=c1cc(-c2c(O)c(O)cc(O)c2O)oc2cc(O)cc(O)c12
-> 5,7,2',6'-tetrahydroxyflavonol (atypical) 1 1 O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12
-> 5,7,8,4'-tetrahydroxy-dihydroflavanol (atypical) 1 1 O=C1C(O)C(C2=CC=C(O)C=C2)OC3=C1C(O)=CC(O)=C3O
-> 5,7-dihydroxy-2,2,8-trimethyl-2H-chromene-6-carbaldehyde (atypical) 1 1 CC(O1)(C)C=CC2=C1C(C)=C(O)C(C=O)=C2O
-> 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C(C)=C2O
-> 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(C)=C(O)C=C2O
-> 5,7-dihydroxy-2-methyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C=C2O
-> 5,7-dihydroxy-2-methylchroman-4-one (atypical) 1 1 OC1=CC(O)=CC(OC(C)C2)=C1C2=O
-> 5,7-dihydroxy-2-methylchromone (atypical) 1 1 Cc1cc(=O)c2c(O)cc(O)cc2o1
-> 5,7-dihydroxy-2-propylchromone (atypical) 1 1 CCCC1=CC(C2=C(O1)C=C(O)C=C2O)=O
-> 5,7-dihydroxy-4,6-dimethylphthalide (atypical) 1 1 Cc2c(O)c(C)c1COC(=O)c1c2O
-> 5,7-dihydroxychromone (atypical) 1 1 O=C1C=COC2=C1C(O)=CC(O)=C2
-> 5,8-tetradecadienoic acid (atypical) 1 1 CCCCCC=CCC=CCCCC(O)=O
-> 5,9,10-trimethyl-8-oxo-9-tetradecene-5-yl-3,3,5-trimethylcyclohexanone (atypical) 1 1 C/C(CCC(C)O)=C(C)/C(=O)CCC(C)(CCC(C)O)C1C(C)CC(=O)CC1(C)C
-> 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (atypical) 1 1 C/C1=C/CC(C(C)(O)CO)CC1=O
-> 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid (atypical) 1 1 OC1=CC(C(O)=O)=C(C(O)=C1OC2=C(C=C(C(O)=C2O)O)C(O)=O)C3=C(C=C(C(O)=C3O)O)C(O)=O
-> 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (atypical) 1 1 S=C(NC1=CC(C(O)=O)=C(C(C2=C(O3)C=C(O)C=C2)=C4C3=CC(C=C4)=O)C=C1)NCCCCCCCCO
-> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 1 1 OC1=CC(O)=CC(CO)=C1
-> 5-aminopentan-1-ol (atypical) 1 1 NCCCCCO
-> 5-chloro-6-hydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(Cl)c(O)cc(O)c1C(=O)O2
-> 5-deoxysesamoside aglycon (atypical) 1 1 C[C@@]12[C@@H]3[C@@H](C(C(O)=O)=CO[C@H]3O)[C@H](O)[C@@H]1O2
-> 5-ethyl-2-methylbenzene-1,3-diol (atypical) 1 1 OC1=CC(CC)=CC(O)=C1C
-> 5-exo-hydroxycamphor (atypical) 1 1 O=C1[C@@](C)(C2(C)C)C[C@@H](O)[C@@H]2C1
-> 5-hydroxy-2-decenoic acid (atypical) 1 1 CCCCCC(O)C/C=C/C(=O)O
-> 5-hydroxy-7,8-dimethoxyflavone (atypical) 1 1 COc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3OC
-> 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid (atypical) 1 1 O=C1C2=C(C(C3=C1C(C(O)=O)=CC(C(O)=O)=C3)=O)C(O)=CC=C2
-> 5-hydroxy-indole-3-acetate (atypical) 1 0
-> 5-hydroxy-indole-3-acetic acid (atypical) 1 0
-> 5-hydroxycanthin-6-one (atypical) 1 1 O=C(N1C2=C3C=CC=C2)C(O)=CC4=C1C3=CC=N4
-> 5-hydroxyemodin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(O)C=C3O)C2=O)=O)C(O)=C1
-> 5-hydroxymethyl-2'-deoxyuridine (atypical) 1 1 OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O
-> 5-hydroxymethyluracil (atypical) 1 1 O=c1[nH]cc(CO)c(=O)[nH]1
-> 5-hydroxypentanoic acid (atypical) 1 0
-> 5-Hydroxypentyl (atypical) 1 0
-> 5-hydroxyurdamycin B aglycon (atypical) 1 1 O=C1C2=C(C=C(C(C[C@](C)(C3)O)=C2C3=O)O)C(C4=C(O)C=CC=C41)=O
-> 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one (atypical) 1 1 O=c1oc(C)cc2c(OC)c(O)cc(O)c12
-> 5-methyl-4-hydroxy-3(2H)-furanone (atypical) 1 1 O=C1COC(C)=C1O
-> 5-nitro-1,2-dihydropyridin-2-ol (atypical) 1 1 OC1NC=C([N+]([O-])=O)C=C1
-> 5-oxovaleric acid (atypical) 1 1 O=CCCCC(=O)O
-> 5-phenylpentan-1-ol (atypical) 1 1 OCCCCCC1=CC=CC=C1
-> 5-trifluoromethyl-1,2-dihydropyridin-2-ol (atypical) 1 1 OC1NC=C(C(F)(F)F)C=C1
-> 5-trifluoromethylpyridone (atypical) 1 1 O=C1NC=C(C(F)(F)F)C=C1
-> 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid (atypical) 1 1 CCCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCC(=O)O
-> 5α,23R,25S-spirosolan-3β,23S-diol (atypical) 1 1 C[C@@H]1CN[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1
-> 5α,23S,25S-spirosolan-3β,23S-diol (atypical) 1 1 C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1
-> 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien (atypical) 1 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25CC[C@]34OO5
-> 5α-carboxystrictosidine aglycon (atypical) 1 1 COC(C1=CO[C@@H](O)C(C=C)C1C[C@H]2C3=C(C4=CC=CC=C4N3)CC(C(O)=O)N2)=O
-> 5α-dammar-25-en-3β,12β,20S,24-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)=C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol (atypical) 1 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1[C@H](O)[C@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> 5α-furost-25(27)-en-1β,3α,4α-triol (atypical) 1 1 C=C1CCC6(OC1)OC5CC4C3CCC2[C@H](O)[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol (atypical) 1 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1[C@H](O)[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C
-> 5α-furostan-2α,3β,6β,22,26-pentol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 5α-furostan-3β,22α,26-triol (atypical) 1 1 [H][C@]1(O[C@@](CCC(C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> 5α-pregnan-3-ol-20-one (atypical) 1 1 O[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C1
-> 5α-pregnan-3β,5α,6β,16β,20α-pentol (atypical) 1 1 C[C@H](O)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> 5α-spirost-25(27)-en-1β,2α,3β-triol (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5)C1
-> 5α-spirost-25(27)-en-1β,3β-diol (atypical) 1 1 C=C1CCC6(OC1)OC5CC4C3CCC2C[C@@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> 5β,16β-dihydroxybufalin (atypical) 1 1 O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H](O)C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C
-> 5β,23S,25R-spirosolan-3β,23S-diol (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C[C@@H]2O
-> 5β,6β-dihydroxy-boschnaloside aglycon (atypical) 1 1 C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2C=O
-> 5β-hydroxy-7,8-dehydrocalotropin aglycon (atypical) 1 1 C[C@]34CC[C@H]2/C(=C\C[C@H]1C[C@@H](O)[C@H](O)C[C@@]12C=O)[C@@]3(O)[C@H](O)C[C@@H]4/C5=C/C(=O)OC5
-> 5β-pregnan-3β,14β,21-triol-20-one (atypical) 1 1 C[C@@]12[C@@H](C(CO)=O)CC[C@]1(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC2
-> 6,3',4'-trihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O
-> 6,3'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3
-> 6,3'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3
-> 6,4'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O
-> 6,7-dihydroxy-3,7-dimethyl-2E-octanol (atypical) 1 1 C/C(=C\CO)CCC(O)C(C)(C)O
-> 6,7-dimethyllumazine (atypical) 1 1 CC(N=C1C2=O)=C(C)NC1=NC(N2)=O
-> 6,7-tetrahydrobellidifolin (atypical) 1 1 O[C@H]1C2=C([C@H](CC1)O)C(C3=C(O2)C=C(OC)C=C3O)=O
-> 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one (atypical) 1 1 O=c1oc(CO)cc2cc(O)cc(O)c12
-> 6,8-dihydroxy-aristolic acid II (atypical) 1 1 O=C(O)c2cc1OCOc1c4c2ccc3c(O)cc(O)cc34
-> 6,8-dihydroxyisorhamnetin (atypical) 1 1 COc3cc(c2oc1c(O)c(O)c(O)c(O)c1c(=O)c2O)ccc3O
-> 6-(4-fluorophenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(F)C=C1
-> 6-(4-methylphenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(C)C=C1
-> 6-(4-trifluoromethylphenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(C(F)(F)F)C=C1
-> 6-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@H](O)CCCC)O1
-> 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@@H](O)CCCC)O1
-> 6-(hydroxymethyl)-3-pyridinol (atypical) 1 1 OCc1ccc(O)cn1
-> 6-(hydroxymethyl)-lumazine (atypical) 1 1 O=c2nc1[nH]cc(CO)nc1c(=O)[nH]2
-> 6-amino-hexanoic acid (atypical) 1 1 O=C(O)CCCCCN
-> 6-amino-hexanol (atypical) 1 1 OCCCCCCN
-> 6-aminohexanol (atypical) 1 1 NCCCCCCO
-> 6-aminopurin (atypical) 1 1 Nc1ncnc2[nH]cnc12
-> 6-chloro-1H-indole-3-carboxylic acid (atypical) 1 1 O=C(O)C1=CNC2=C1C=CC(Cl)=C2
-> 6-demethylsterigmatocystin (atypical) 1 1 O=C1C2=C(C([C@H](C=CO3)[C@H]3O4)=C4C=C2O)OC5=C1C(O)=CC=C5
-> 6-deoxyascorbic acid (atypical) 1 1 CC(O)C1OC(=O)/C(O)=C1/O
-> 6-deoxyascorbic acid natrium salt (atypical) 1 1 CC(O)C1OC(=O)/C(O[Na])=C1/O
-> 6-deoxycatalpol aglycon (atypical) 1 1 OC[C@@]12[C@H]3[C@H](O)OC=C[C@H]3C[C@@H]1O2
-> 6-deoxymelittoside (atypical) 1 0
-> 6-desoxyquadranoside V aglycon (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> 6-desoxyquadranoside VI aglycon (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1
-> 6-epiaucubin (atypical) 1 0
-> 6-epiharpagide aglycon (atypical) 1 1 C[C@]1(O)C[C@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2
-> 6-epistilbericoside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@]([C@@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1
-> 6-hydroxy-2-amino-hexanoic acid (atypical) 1 1 O=C(O)C(N)CCCCO
-> 6-hydroxy-3,7-dimethyl-2E,7-octadienol (atypical) 1 1 C=C(C)C(O)CC/C(C)=C/CO
-> 6-hydroxymusizin (atypical) 1 1 OC1=C(C(C)=O)C(C)=CC2=C1C(O)=CC(O)=C2
-> 6-keto-7β-deacetylnomilol (atypical) 1 0
-> 6-mercaptohexanoic acid (atypical) 1 1 SCCCCCC(O)=O
-> 6-methoxy-2,3-methylenedioxy-5-allylphenol (atypical) 1 1 OC1=C(OC)C(CC=C)=CC2=C1OCO2
-> 6-methoxypterin (atypical) 1 1 Nc2nc1ncc(CO)nc1c(=O)[nH]2
-> 6-methyl-7-hydroxylumazine (atypical) 1 1 CC(N=C1C2=O)=C(O)NC1=NC(N2)=O
-> 6-methylptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1[C@](C)(O)C23CC3
-> 6-nonylcyclohex-2-en-1-ol (atypical) 1 1 CCCCCCCCCC1CC/C=C\C1O
-> 6-prenylapigenin (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=CC2=O)C=C1O
-> 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone (atypical) 1 1 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(/C=C/O)c(O)c12
-> 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(CO)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O
-> 6E,10E,14Z-12,20-dihydroxy-geranyllinalool (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C(O)C/C=C(C)\CO
-> 6R,9R-dihydroxy-3-keto-ionol-4-ene (atypical) 1 1 CC1=CC(CC(C)(C)[C@]1(O)/C=C/[C@H](O)C)=O
-> 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(CO)/C(O)=O
-> 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid (atypical) 1 1 CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCCC(=O)O
-> 6β-hydroxy-7-epiloganic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@H](O)[C@@H](O)[C@@H]2C)O
-> 6″,7″-dihydroxycannflavin A (atypical) 1 1 C/C(CC[C@@H](C(C)(O)C)O)=C\CC1=C(O)C2=C(OC(C3=CC=C(C(OC)=C3)O)=CC2=O)C=C1O
-> 7,4'-dihydroxy-3'-methoxy-isoflavone (atypical) 1 1 O=C1C(C2=CC(OC)=C(O)C=C2)=COC3=C1C=CC(O)=C3
-> 7,7'-dihydroebuloside 3-methylbutanoate aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@@H]2C)([H])C(CO)=CO1)=O
-> 7,8-dihydroxycoumarin (atypical) 1 1 O=C1OC2=C(C=CC(O)=C2O)C=C1
-> 7,8-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC(O)=C2O)C3=CC=CC=C3
-> 7,8-epoxy-8-epi-loganic acid aglycon (atypical) 1 1 C[C@]12O[C@H]1C[C@@H]1C(C(=O)O)=CO[C@@H](O)[C@@H]12
-> 7-deoxy-8-epi-loganic acid aglycon (atypical) 1 1 O=C(O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC[C@H]2O
-> 7-hydroxy-3,7-dimethyl-2E,5-octadienol (atypical) 1 1 C/C(=C\CO)C/C=C/C(C)(C)O
-> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O
-> 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol (atypical) 1 1 CC1(O)CC(O)C2(O)/C=C\OC(O)C12
-> 7-methylocta-2Z,4E-dienoic acid (atypical) 1 1 CC(C)C/C=C/C=C\C(=O)O
-> 7-Methylsulfinylheptyl (atypical) 1 0
-> 7R,8S-dehydrodiconiferol derivative (atypical) 1 1 OC1=C(OC)C=C(C=C1)[C@]([C@@]([H])2CO)([H])OC3=C2C=C(C=C3OC)/C=C/C(O)=O
-> 7R-1(10),4-germacradiene-2R,6S,11-triol (atypical) 1 1 CC1=C[C@H](O)C/C(C)=C/[C@H](O)[C@H](C(C)(C)O)CC1
-> 7S,8S-dehydrodiconiferol derivative (atypical) 1 1 OC1=C(OC)C=C(C=C1)[C@@]([C@@]([H])2CO)([H])OC3=C2C=C(C=C3OC)/C=C/C(O)=O
-> 7α-hydroxyclerosterol (atypical) 1 1 CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2[C@H](O)C=C4[C@]3(C)CC[C@H](O)C4)C
-> 7β-hydroxyclerosterol (atypical) 1 1 CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2[C@@H](O)C=C4[C@]3(C)CC[C@H](O)C4)C
-> 8,11β,13-trihydrodesacylcynaropicrin (atypical) 1 1 C=C1[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]([C@H](C)C(O3)=O)[C@@H](O)CC2=C
-> 8,9,10,11,13,14-hexahydroneofusapyrone aglycon (atypical) 1 1 CCCCCCC(C)CC(C)CC(CO)CC(C)CCC(C(C1=CC(O)=CC(O1)=O)(C)C)O
-> 8,9,10,11-tetrahydroneofusapyrone aglycon (atypical) 1 1 CCCCCCC(C)C/C(C)=C\C(CO)CC(C)CCC(C(C1=CC(O)=CC(O1)=O)(C)C)O
-> 8-(4-fluorophenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(F)C=C1
-> 8-(4-methylphenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(C)C=C1
-> 8-(4-trifluoromethylphenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(C(F)(F)F)C=C1
-> 8-(trifluoroacetamido)octanol (atypical) 1 1 OCCCCCCCCNCOC(F)(F)F
-> 8-aminooctanol (atypical) 1 1 NCCCCCCCCO
-> 8-deoxylactucin (atypical) 1 1 CC1=C2[C@H](C(CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C)CC1
-> 8-desoxy-11α-methyl-lactucin (atypical) 1 1 [H][C@@]12C(C(C=C1CO)=O)=C(CC[C@@H]3[C@@H]2OC([C@H]3C)=O)C
-> 8-epideoxyloganic acid (atypical) 1 0
-> 8-epihastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(=O)[C@]12O
-> 8-epiloganic acid (atypical) 1 0
-> 8-epiloganin acid aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)CC2/C(C(=O)O)=C\O[C@@H](O)C12
-> 8-epiloganin aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@H]2C)OC
-> 8-hydroxy-10-hydrosweroside aglycon (atypical) 1 1 C[C@@H](O)[C@@H]1[C@@H]2CCOC(C2=CO[C@H]1O)=O
-> 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one (atypical) 1 1 OC1=C2C(C(C=C(C)O2)=O)=CC(O)=C1C
-> 8-hydroxy-6-methylflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(C)C=C2O)C3=CC=CC=C3
-> 8-hydroxy-cis-cinnamic acid (atypical) 1 0
-> 8-hydroxy-cis-p-coumaric acid (atypical) 1 1 O=C(O)/C(O)=C\c1ccc(O)cc1
-> 8-hydroxy-trans-p-coumaric acid (atypical) 1 1 O=C(O)/C(O)=C/c1ccc(O)cc1
-> 8-hydroxytetradec-5E-enoic acid (atypical) 1 1 CCCCCCC(O)C/C=C/CCCC(=O)O
-> 8-methoxynaphthalene-1,6-diol (atypical) 1 1 OC1=CC=CC2=C1C(OC)=CC(O)=C2
-> 8-methylsulfinyloctyldesulfoglucosinolate (atypical) 1 0
-> 8-phenyloctanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=CC=C1
-> 8-prenylapigenin (atypical) 1 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1OC(C3=CC=C(O)C=C3)=CC2=O
-> 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide (atypical) 1 1 CC1=C(CC=C2CO)[C@H]2[C@@H](OC(C3=C)=O)[C@H]3[C@H](O)C1
-> 8β-hydroxydigitoxigenin (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@@]4([H])[C@]3(O)CC[C@@]([H])2C1
-> 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one (atypical) 1 1 O=C1C2=C(C3=CC4=C(OCO4)C=C3)C5=CC(O)=C(O)C=C5C(O)=C2CO1
-> 9-(2-decylcyclopropyl)non-4Z-enoic acid (atypical) 1 1 CCCCCCCCCCC1CC1CCCC/C=C\CCC(=O)O
-> 9-dehydrohecogenin (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6
-> 9-epiblumenol B (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)[C@@]1(O)CC[C@H](C)O
-> 9-hydroxy-5-megastigmen-4-one (atypical) 1 1 O=C1C(C)=C(CCC(O)C)C(C)(C)CC1
-> 9-hydroxy-6R-linalool (atypical) 1 1 CC(CO)=CCC[C@@](C)(O)C=C
-> 9-hydroxy-8-epihastatoside aglycon (atypical) 1 1 C[C@@H]1CC([C@@]2(O)[C@]1(O)[C@H](O)OC=C2C(OC)=O)=O
-> 9-hydroxy-tetrahydroalstonine (atypical) 1 1 [H][C@@]1(C2=C(C(C(O)=CC=C3)=C3N2)CCN1C4)C[C@@]5([H])[C@]4([H])[C@H](C)OC=C5C(OC)=O
-> 9-hydroxycarvone (atypical) 1 1 C=C(CO)C1C/C=C(C)\C(=O)C1
-> 9-hydroxyeugenetin (atypical) 1 1 OCC(OC1=CC(OC)=C(C)C(O)=C12)=CC2=O
-> 9-methoxycarbonylnonyl (atypical) 1 1 COC(=O)CCCCCCCCO
-> 9-oxononanoic acid (atypical) 1 1 C(CCCC=O)CCCC(=O)O
-> 9-phenylnonanoic acid (atypical) 1 1 O=C(O)CCCCCCCCC1=CC=CC=C1
-> = SMILES {1}SCCCCCCCC (atypical) 1 0
-> a-pyrrolidinose form of Pse5Ac7NR3HOBut (atypical) 1 1 N[C@](O)([C@H](O)[C@@H]1[C@@H](O)CC(O)(C(O)=O)N1)C
-> abelioside B aglycon (atypical) 1 0
-> abutiloside A aglycon (atypical) 1 1 CC(CN)CCC(=O)[C@@H](C)C4[C@H](O)CC3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C
-> Ac or O-linked Cm (atypical) 1 0
-> acaindinin aglycon (atypical) 1 1 OC1=C2O[C@@]3([C@@](C2=C(C=C1O)C(O)=O)([H])C(C(O)=O)(CC3O)O)O
-> acetonyl (atypical) 1 1 CC(=O)CO
-> actein aglycon (atypical) 1 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@H]8[C@]([C@@H](O)O2)(C)O8
-> adoxosidic acid aglycon1_10 (atypical) 1 0
-> aglycone spacer (atypical) 1 0
-> ainslioside aglycon (atypical) 1 1 C/C1=C/[C@H]2[C@H]([C@H](C)C(O2)=O)C/C=C(CCC1)/C(O)=O
-> ajugol aglycone (atypical) 1 1 O[C@@H]1C[C@@](C)([C@@]2([C@]1(C=CO[C@H]2O)[H])[H])O
-> ajugol iridoid aglycon, 6R/6S (atypical) 1 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)C(C[C@@]2(O)C)O)[H]
-> alangifolioside aglycon (atypical) 1 0
-> aldulosonic acid (atypical) 1 0
-> alginate (atypical) 1 0
-> alisol F (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O5)[C@@H](O)C(C)(O)C)[C@@H]5C[C@]34C)C1(C)C
-> alisol G (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(C)=C)CC[C@]34C)C1(C)C
-> alizarin (atypical) 1 1 O=C(C1=C2C(O)=C(O)C=C1)C3=CC=CC=C3C2=O
-> aloe-emodin (atypical) 1 1 O=C1c2c(C(c3c(O)cc(CO)cc31)=O)c(O)ccc2
-> aloin aglycon (atypical) 1 1 O=C2c1c(O)cccc1Cc3cc(CO)cc(O)c23
-> alpinoside (atypical) 1 0
-> ampelozigenin (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@@]4([H])[C@@H]([C@@](C)(O)[C@H]5CC(C(C)C)=C)[C@@]6(O5)[C@H](O)[C@](CO6)4[C@@](C)3CCC12
-> anagallosaponin II aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O
-> andrograpanin (atypical) 1 1 C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CCC([C@H]2CCC3=CCOC3=O)=C
-> anemarrhenasaponin II aglycon (atypical) 1 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])[C@@H]([C@]5([C@@]1([C@H](C)C(O)(O5)CCC(C)C)[H])[H])O
-> anemarrhenasaponin IV aglycon (atypical) 1 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])C[C@]5([C@@]1(C(C)=C(O5)CC[C@@H](C)CO)[H])[H]
-> angucyclinone (atypical) 1 1 C[C@H]4CC(=O)/C2=C(CC[C@]3(O)[C@@H](O)c1c(O)cccc1[C@H](O)[C@@H]23)\C4
-> annuioinone G (atypical) 1 1 CC(C[C@H](O)C[C@@]1(C)O)(C)C1=C=C[C@H](O)C
-> antirrhide aglycon (atypical) 1 1 C=C1[C@H]2[C@H](O)OC=CC2C[C@@H]1O
-> aplysterol (atypical) 1 1 CC[C@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
-> arabinan (atypical) 1 0
-> arabinan-(mannan core) (atypical) 1 0
-> arborescoside (atypical) 1 0
-> arborescosidic acid (atypical) 1 0
-> ardisimamilloside A aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6(C(O)O5)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
-> ardisimamilloside D aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)C[C@]5(CO)[C@H]4C[C@@](C)(CO)CC5)C1(C)C
-> ardisimamilloside E aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@](C)(CO)CC[C@@]6([C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4
-> ardisimamilloside F aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@](C(O)=O)(C)CC[C@@]6([C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4
-> arjungenin (atypical) 1 1 C[C@@]12CC[C@@H]3[C@@](C[C@@H](O)[C@H](O)[C@]3(CO)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5
-> arjunic acid (atypical) 1 1 C[C@@]12CC[C@@H]3[C@@](C[C@@H](O)[C@H](O)C3(C)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5
-> arm-biotin (atypical) 1 1 O=C(CCCCCO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12
-> armillarigenin (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4(CO)CC5=O
-> aromadendrin (atypical) 1 1 O[C@@H]1[C@@H](C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C3C1=O
-> arsonate (atypical) 1 1 [O-][AsH](=O)[O-]
-> ascandroside aglycon (atypical) 1 1 C[C@]12CCC(C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C=C[C@H]4O)=O
-> ascleposide A aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@]1(O)[C@]2(C)C[C@H](O)C[C@@]1(C)OC2
-> ascleposide B aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@]1(O)[C@]2(C)C[C@H](O)C[C@@]1(C)OC2=O
-> ascleposide C aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2
-> ascleposide D aglycon (atypical) 1 1 C[C@@H](O)CC[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2
-> ascleposide E aglycon (atypical) 1 1 CC(CC[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2)=O
-> ascosteroside B aglycon (atypical) 1 1 C=C1[C@@H](O)CC[C@]2(C)/C4=C(CC[C@@H]12)/[C@]3(C(=O)O)[C@H](O)C[C@H]([C@H](C)CC/C=C(C)\C)[C@@]3(C)CC4
-> asebotin aglycon (atypical) 1 0
-> aspalathin aglyconC6 (atypical) 1 0
-> asperalacid E aglycon (atypical) 1 1 C[C@]1(CC/2)[C@@H](CCC(C(O)=O)=CC1)C2=C(C)\CO
-> asperfuran (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2O1
-> Aspergillus glycoprotein (atypical) 1 0
-> asperopterin B (atypical) 1 1 Cn2c(=O)c(CO)nc1c(=O)[nH]c(N)nc12
-> auroside aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)C[C@@]2(O)[C@@H]1[C@H](O)OC=C2C(OC)=O
-> austrocortinin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C=C1
-> auxarthonoside aglycon (atypical) 1 1 C/C(=C\CC/C=C(C)/CC[C@@H]1O[C@H](C(C)(C)O)CC[C@@]1(C)O)CC[C@@H]2O[C@H](C(C)(C)O)CC[C@@]2(C)O
-> azelaic acid (atypical) 1 1 O=C(O)CCCCCCCC(=O)O
-> azido (atypical) 1 1 N=[N+]=[N-]
-> b-alanyl-DNCP (atypical) 1 1 C(=O)(O)CCNc1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O
-> b-resorcylic acid (atypical) 1 1 O=C(O)c1ccc(O)cc1O
-> balhimycin aglycon (atypical) 1 1 CN[C@H](CC(C)C)C(=O)N[C@H]6C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O)[C@H:1](O)c8ccc(Oc7cc4cc(Oc5ccc(cc5Cl)[C@H]6O)c7O)c(Cl)c8
-> bartsioside aglycon (atypical) 1 1 O[C@@H]1OC=C[C@H]2[C@@H]1C(CO)=CC2
-> batatasin III (atypical) 1 1 OC1=CC=C(CCC2=CC(O)=CC(OC)=C2)C=C1
-> bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 (atypical) 1 0
-> beauverichelin A aglycon (atypical) 1 1 C/C(CCOC([C@@H](N(C)(C)=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O
-> beesioside I aglycon (atypical) 1 1 CC(O[C@@H]1[C@@H]2[C@]3(C)CC[C@@](OC[C@@]24CC[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)[C@@H]1OC(C)=O)(C(C)(O)C)O3)=O
-> bellericagenin A (atypical) 1 1 C[C@@]12[C@H](O)C[C@@H]3[C@@](C[C@@H](O)[C@H](O)[C@@]3(C)CO)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5
-> bellidifolin (atypical) 1 1 OC1=CC=C(C2=C1OC3=C(C2=O)C(O)=CC(OC)=C3)O
-> benzofuran type neolignan (atypical) 1 1 OC1=C(OC)C=C([C@H]([C@H]2CO)OC3=C2C=C(/C=C/CO)C(C)=C3OC)C=C1OC
-> benzyldesulfoglucosinolate (atypical) 1 0
-> betanidin (atypical) 1 1 OC(C=C1/2)=C(O)C=C1C[C@@H](C([O-])=O)[N+]2=C/C=C3C[C@@H](C(O)=O)NC(C(O)=O)=C/3
-> biopterin (atypical) 1 1 CC(O)C(O)c2cnc1[nH]c(N)nc(=O)c1n2
-> bipindogenin (atypical) 1 1 C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=CC(OC5)=O
-> bis-sinapoic acid (atypical) 1 1 COC1=C(O)C(OC)=C(/C=C(/C(C(O)=O)=C\C2=CC(OC)=C(O)C(OC)=C2)C(O)=O)C=C1
-> bisphenol A (atypical) 1 1 CC(C1=CC=C(C=C1)O)(C2=CC=C(O)C=C2)C
-> bleomycin aglycon (atypical) 1 1 CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=NC(C3=NC(C(NCCC[S+](C)C)=O)=CS3)=CS2)=O)[C@H](O)C)=O)C)C)=O)C(O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N
-> blumenol B (atypical) 1 1 O=C1CC(C)(C)[C@](CC[C@@H](C)O)(O)C(C)=C1
-> bodinone (atypical) 1 1 CC1(C)C(=O)CC[C@@]2(C)C1CC[C@@]1(C)C3=CC[C@@]4(C(=O)O)CC[C@@](C)(C(=O)O)C[C@@]4(C)C3CCC12
-> borneol (atypical) 1 1 CC1(C)C2(C)CCC1CC2O
-> boschnaloside aglycon (atypical) 1 1 C[C@]1([H])C[C@]([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H]
-> boschnaloside nitrile aglycon (atypical) 1 1 C[C@]1([H])C[C@]([H])[C@]2([H])C(C#N)=CO[C@](O)([H])C12[H]
-> branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) (atypical) 1 0
-> branched arabinan (atypical) 1 0
-> brasilane E aglycon (atypical) 1 1 C[C@H]1CC[C@@]2([C@]([C@]3(CO)C=O)(O3)CC(C)(C[C@]21[H])C)[H]
-> brevicuspisaponin 1 (atypical) 1 1 [C@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C
-> brevicuspisaponin 2 (atypical) 1 1 C[C@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)C5(CO)CO
-> bronssonetine K aglycone (atypical) 1 1 O=C(CCCO)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
-> bronssonetine L aglycone (atypical) 1 1 O=C(CCCCO)CCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
-> broussonetinine A (atypical) 1 1 OC[C@@H](N1)[C@H](O)[C@H](O)[C@H]1CCCCCCCCCC(CCCO)=O
-> BSA (atypical) 1 0
-> bucharioside aglycone (atypical) 1 1 C[C@]1(CC2)[C@@](O)([H])C[C@@H]2C(O1)(C)C
-> bupleurogenin B (atypical) 1 1 C[C@](CO)([C@](CC[C@@]([C@@]1(C[C@@H](O)[C@]2(CCC(C)(CC2C1=C3)C)CO)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O
-> burnettramic acid B aglycon (atypical) 1 1 CC(CC(C(O)=C1C([C@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCCO
-> burnettramic acid C aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(CCCN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O
-> burnettramic acid D aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCC/C=C/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O
-> burnettramic acid E aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCCCCC[C@@H](CCC[C@@H](CCCCCCCO)O)O
-> but-3-enohydroximol (atypical) 1 1 C=CC/C(O)=N/O
-> C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 (atypical) 1 0
-> C35-phosphodolichol (atypical) 1 1 CC(CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O
-> cadaverine (atypical) 1 1 NCCCCCN
-> calamin (atypical) 1 0
-> calcitriol (atypical) 1 1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
-> camptothecin (atypical) 1 1 CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O
-> canavaliol (atypical) 1 1 C[C@@]12CCC[C@@](C)(C(O)=O)[C@H]1[C@H](O)[C@H](O)[C@]34[C@H]2CC[C@]([C@](CO)(O)C4)(O)C3
-> candicanoside A aglycon (atypical) 1 1 C[C@@H]1[C@@H](/C=C(C)\C)[C@H]2OC[C@@]34[C@@H]1[C@H](C[C@H]3[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4)O2
-> canescegenin (atypical) 1 1 O[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@]2(O)C1
-> cannflavin B (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC(C3=CC=C(C(OC)=C3)O)=CC2=O)C=C1O
-> cannogenol (atypical) 1 1 C[C@]34CCC2C(CCC1C[C@@H](O)CC[C@@]12CO)[C@@]3(O)CC[C@@H]4/C5=C/C(=O)OC5
-> capensioside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@](CC[C@@H]2CO)([H])C=CO1
-> carboxyatractyligenin (atypical) 1 1 C=C4[C@@H]3CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C(=O)O)(C(=O)O)[C@H]1CC[C@]2(C3)[C@H]4O
-> cardiosdiospermin (atypical) 1 0
-> carnemycin D aglycon (atypical) 1 1 C/C=C/C=C/CCC1=CC(O)=CC(O)=C1C(O)=O
-> carnemycin E aglycon (atypical) 1 1 CCC/C=C/C=C/CCC1=CC(O)=CC(O)=C1
-> carnemycin F aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=CC(O)=CC(O)=C1
-> carnemycin G aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=CC(O)=CC(O)=C1
-> carthamidin (atypical) 1 1 O=C1C(C(O)=CC(O)=C2O)=C2O[C@H](C3=CC=C(O)C=C3)C1
-> carthamin aglycon (atypical) 1 1 OC(C(O)C(O)=C1/C=C2C(C(C(/C=C/C3=CC=C(O)C=C3)=O)=C(O)C(O)C\2=O)=O)=C(C(/C=C/C4=CC=C(O)C=C4)=O)C1=O
-> cartormin aglycon (atypical) 1 1 O=C(C(C(/C=C/C1=CC=C(O)C=C1)=O)=C2O)[C@@H](O)C3=C2C=C([C@H]4[C@H](O)[C@H](O)CO4)N3
-> caryan (ID 12525) (atypical) 1 0
-> caryoptoside (atypical) 1 0
-> caudatoside aglycone (atypical) 1 1 [H][C@]13C(=O)[C@@](C)(CO)C[C@@]1(O)/C=C(C)\[C@]2(CC2)[C@@]3(C)O
-> CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 (atypical) 1 1 CC(CC(O)C(N)C(O)[2H])(O)[2H]
-> cell wall mannan (atypical) 1 0
-> cell wall polymer (ID 23222) (atypical) 1 0
-> cell wall polysaccharide (atypical) 1 0
-> cell wall polysaccharide (ID 27153) (atypical) 1 0
-> cell wall polysaccharide (ID 28305) (atypical) 1 0
-> centrolobol (atypical) 1 1 Oc2ccc(CCCC[C@@H](O)CCc1ccc(O)cc1)cc2
-> CH2OH-CHOH-O-CH(CH2OH)-CH2OH (atypical) 1 1 O[C@H](OC(CO)CO)CO
-> CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH (atypical) 1 1 O=C(C(CO)=O)OC(CO)CO
-> CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH (atypical) 1 1 OC(OC(CO)CO)C(NOC(C)=O)CO
-> chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units (atypical) 1 0
-> chains with N-acetyllactosamine (LacNAc) units (atypical) 1 0
-> chartarlactam D aglycon (atypical) 1 1 OC1=C(CC2([C@](CC[C@@H](O)C3(C)C)(C)[C@H]3CC[C@H]2C)O4)C4=C(CNC5=O)C5=C1
-> chebulic acid (atypical) 1 1 O=C(O)C[C@H](C(=O)O)[C@H]2c1c(C(=O)O)cc(O)c(O)c1OC(=O)[C@H]2O
-> christinin A aglycon (atypical) 1 0
-> chrysoeriol6C (atypical) 1 0
-> cimiracemoside H aglycon (atypical) 1 0
-> cinchonain Id (atypical) 1 1 O=C(O1)C[C@@H](C2=CC(O)=C(O)C=C2)C(C(O)=C3)=C1C4=C3O[C@H](C5=CC(O)=C(O)C=C5)[C@H](O)C4
-> cis-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H]1CC[C@](C)(O1)C=C
-> cis-linalool-3,7-oxide (atypical) 1 1 CC1(O[C@](CC[C@H]1O)(C=C)C)C
-> cis-p-menthane-1,7,8-triol (atypical) 1 1 CC(C)(O)[C@@H]1CC[C@](O)(CO)CC1
-> cis-piceatannol (atypical) 1 1 Oc2cc(O)cc(/C=C\c1ccc(O)c(O)c1)c2
-> cis-sinapic alcohol (atypical) 1 1 COC1=CC(=CC(=C1O)OC)/C=C\CO
-> cis-zeatin (9-protonated) (atypical) 1 1 OC/C(C)=C\CNC1=C2NC=[N+]([H])C2=NC=N1
-> cladosporin (atypical) 1 1 C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(O2)=O)C(O)=CC(O)=C3
-> clitoriacetal (atypical) 1 1 COC1=CC(O)=C2C(OC3C(O)OC4=CC(OC)=C(OC)C=C4C3(O)C2=O)=C1
-> collemin A aglycon (atypical) 1 1 N/C2=C(O)/C(=O)C(O[C@H]1N[C@@H](O)[C@@H](O)[C@H]1OCCO)C(CO)C2
-> combregenin (atypical) 1 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)[C@@H](O)[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@@]5(CO)C
-> combretastatin A-1 (atypical) 1 1 COC1=C(O)C(O)=C(/C=C\C2=CC(OC)=C(OC)C(OC)=C2)C=C1
-> combretastatin B-1 (atypical) 1 1 COC1=C(O)C(O)=C(CCC2=CC(OC)=C(OC)C(OC)=C2)C=C1
-> coprogen (atypical) 1 1 OCC/C(C)=C/C(N(CC/C=C/C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)O)=O
-> cordyol C (atypical) 1 1 CC1=CC(OC2=C(O)C(O)=CC(C)=C2)=CC(O)=C1
-> core mannan (atypical) 1 0
-> core, ID 147676 or ID 147677 (atypical) 1 0
-> corilagin (atypical) 1 0
-> cornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)C12
-> cornoside aglycone (atypical) 1 1 O=C/1/C=C\C(O)(CCO)\C=C1
-> cosmosporaside B aglycon (atypical) 1 1 C/C(C)=C\CCC(C)C(=O)CC(O)/C(C)=C/CO
-> cotylenol epimer (atypical) 1 1 COC[C@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C
-> CPS chain (ID 30228) (atypical) 1 0
-> crepiside C aglycone (atypical) 1 1 C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C(O)C[C@@H]12
-> crotaramosmin (atypical) 1 1 OC1=CC=C(C=C1)C(O2)CC(C3=C2C=CC(C/C=C(C)\C)=C3O)=O
-> cyanoethanol (atypical) 1 1 N#CCCO
-> cyclamigenin B (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6(CO5)C(C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)=O
-> cyclamiretin D (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4C[C@@](C)(C=O)CC5)C1(C)C
-> cyclic acetal (atypical) 1 1 OC1C(CO)OC(CO)OC1
-> cycloarta-22,24-dien-27-oic acid (atypical) 1 1 C/C(=C\C=C\[C@@H](C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
-> cyclobutanemethanol (atypical) 1 1 C1CC(C1)CO
-> cyclonerodiol (atypical) 1 1 O[C@H]1[C@@H](C)[C@]([H])([C@](C)(O)CC/C=C(C)/C)CC1
-> cycloneroside B aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)O[C@@H](C(C)(O)C)CC2)CC[C@@H]1CO
-> cycloneroside E aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)OC(C)(C)C(C2)=O)CC[C@]1(O)C
-> cycloneroside С aglycon (atypical) 1 1 [H][C@]1([C@]2(C)O[C@@H](C(C)(O)C)CC2)C(C)=C(CO)CC1
-> cyclopassifloic acid A (atypical) 1 1 CC([C@](CO)(C[C@@H](O)[C@H]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@](C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)C)O)C
-> cyclopassifloic acid C (atypical) 1 1 CC([C@](CO)(CC[C@@]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@](C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)(O)C)O)C
-> cyclopassifloic acid D_31 (atypical) 1 0
-> cyclopassifloic acid E (atypical) 1 1 CC(C)C(O)(CO)CC[C@@](O)(C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
-> cyclopassifloside VI aglycon (atypical) 1 0
-> cyclopropylmethanol (atypical) 1 1 C1C(C1)CO
-> cynaroside A aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]([C@](CO)(O)C(O3)=O)CCC2=C
-> D-galactan I (ID: 25313) (atypical) 1 0
-> D-mannose, L-rhamnose, L-arabinose chains with 1,2 linkage (atypical) 1 0
-> dactylfungin A aglycon (atypical) 1 1 CC(CC(CO)/C=C(/C=C/C(C(c(cc(O)c1)oc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C
-> dactylfungin B aglycon (atypical) 1 1 CC(CC(CO)/C=C(/C=C/C(C(c(c1)oc(O)cc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C
-> dammar-20(22),24-dien-3β,12β-diol (atypical) 1 1 C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C
-> dammar-20(22),24-dien-3β,6α,12β-diol (atypical) 1 1 C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2[C@@H](O)C[C@]34C
-> dammar-24-en-3β,12β,19,20S-tetrol (atypical) 1 1 C/C(C)=C\CC[C@](O)([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@@H]3[C@]4(CC[C@@H](C(C)(C4CC[C@]32C)C)O)CO)C)C
-> dammar-24-en-3β,19,20S-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(CO)[C@@]3([H])CC[C@]4([H])[C@@H]([C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12
-> dammar-25-en-24-one-3β,12β,20S-triol (atypical) 1 1 C=C(C)C(=O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
-> dammar-25-en-3β,12β,20S,24R-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12
-> dammaran-3β,6α,12β,20R,25-pentol (atypical) 1 1 CC(C)(O)CCC[C@@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3C2(C)CC[C@H](O)[C@](C)(C)C2[C@@H](O)CC34C
-> daphylloside (atypical) 1 0
-> davidigenin (atypical) 1 1 O=C(C1=C(O)C=C(O)C=C1)CCC2=CC=C(O)C=C2
-> DBCO-N3 (atypical) 1 1 OC(N(N=N1)C2C1C3=CC=CC=C3CNC4=C2C=CC=C4)=O
-> deacetyasperulosidic acid aglycone (atypical) 1 1 O=C(O)C1=CO[C@@H](O)C2C(CO)=C[C@H](O)C12
-> deacetylisoipecoside aglycon (atypical) 1 1 O=C(OC)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@H]2C3=CC(O)=C(O)C=C3CCN2
-> deca-2E,4E,6E-trienoic acid (atypical) 1 1 CCC/C=C/C=C/C=C/C(=O)O
-> deca-4,6,8-triyne-1-ol (atypical) 1 1 CC#CC#CC#CCCCO
-> decarboxyquinovic acid (atypical) 1 1 C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C5CC[C@@]4(C)[C@@H]3CC[C@@]2(C(O)=O)CC[C@H]1C)(C)C
-> deidaclin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\CC1
-> demethyleugenol (atypical) 1 1 C=CCc1ccc(O)c(O)c1
-> demethylisoalangiside aglycon (atypical) 1 1 OC1=C(O)C=C2[C@@H]3C[C@H]4[C@@H](C=C)[C@H](O)OC=C4C(N3CCC2=C1)=O
-> demethyloleuropein aglycon (atypical) 1 0
-> demethyloleuropein aglycon core (atypical) 1 1 C/C=C1[C@H](CC(O)=O)C(C(O)=O)=CO[C@H]\1O
-> dendranthemoside A aglycon (atypical) 1 1 O[C@@H]1CC(C)(C)[C@](/C=C/[C@H](O)C)(O)[C@H](C)C1
-> denthyrsinin (atypical) 1 1 COC1=C(O)C(OC)=C2C(C=CC3=C2C=CC(O)=C3OC)=C1
-> deoxyglabrolide (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@](C(O6)=O)(C)C[C@@H]6[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> deoxynivalenol (atypical) 1 1 C/C4=C/[C@H]3O[C@@H]1[C@@H](O)C[C@](C)([C@@]12CO2)[C@@]3(CO)[C@H](O)C4=O
-> depsitinuside aglycon (atypical) 1 1 CCCCCCCC1=CC(OC(C2=C(CCCCCC)C=C(O)C=C2O)=O)=CC(O)=C1
-> dermochrysone (atypical) 1 1 O=C1C2=C(O)C3=C(C=C(OC)C=C3O)C=C2C[C@@](C1)(O)CC(C)=O
-> desacetylhookerioside (atypical) 1 0
-> desacetylscillirosidin (atypical) 1 1 O[C@@H]1C[C@]2(O)[C@@H]([C@]3(C)C1=C[C@@H](O)CC3)CC[C@@]4(C)[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O
-> desmethylasporyergosterol (atypical) 1 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C
-> desmethylasporyergosteron (atypical) 1 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C
-> dextran-type polysaccharide (atypical) 1 0
-> DHPP (atypical) 1 1 OC1=CC=C(C(CCO)=O)C=C1
-> dibromobisphenol A (atypical) 1 1 CC(C1=CC=C(C(Br)=C1)O)(C2=CC=C(C(Br)=C2)O)C
-> dictamnoside A aglycon (atypical) 1 1 CC(C)(O)[C@@H]3CC[C@]12OC[C@](C)(CC[C@@H]1O)C2[C@@H]3O
-> dictamnoside B aglycon (atypical) 1 1 C=C1CC[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O)C12
-> dictamnoside C aglycon (atypical) 1 1 C/C1=C/C[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O)C12
-> dictamnoside C aglycone (atypical) 1 1 CC1=CC[C@H](O)[C@]2(CO)[C@@H]1[C@H](O)[C@H](C(C)(O)C)CC2
-> dictamnoside D aglycon (atypical) 1 1 CC(C)(O)[C@@H]2CC[C@]1(CO)[C@@H](O)CC[C@](C)(O)C1[C@@H]2O
-> dictamnoside D aglycone (atypical) 1 1 C[C@]1(O)CC[C@@H](O)[C@@]2(CO)[C@H]1[C@@H](O)[C@@H](C(C)(O)C)CC2
-> dictamnoside E aglycon (atypical) 1 1 C[C@@]1(O)CC/C=C\C2C1[C@@H](O)C[C@]2(C)O
-> dictamnoside E aglycone (atypical) 1 1 C[C@@]1(O)CCC=C[C@@]2([H])[C@@]1([H])[C@@H](O)C[C@]2(C)O
-> dictamnoside F aglycone (atypical) 1 1 O[C@@H]1[C@]2(CO)[C@@]([C@H](O)[C@H](C(C)(O)C)CC2)([H])[C@](O)(C)CC1
-> didymin aglycon (atypical) 1 0
-> digitogenin (atypical) 1 0
-> dihydro-conduritol A (atypical) 1 1 O[C@H]1CC[C@@H](O)[C@H](O)[C@@H]1O
-> dihydroconiferol (atypical) 1 1 COC1=CC(CCCO)=CC=C1O
-> dihydrocornine aglycon (atypical) 1 1 C[C@H]1C[C@H](O)[C@@H]2C(C(O)=O)=CO[C@H]([C@@H]21)O
-> dihydrojasmonate (atypical) 1 0
-> dihydrojasmonic acid (atypical) 1 0
-> dihydrokaempferol (atypical) 1 1 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
-> dihydropenstemide aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC[C@@H]2CO)([H])C(CO)=CO1)=O
-> dihydrosinapic alcohol (atypical) 1 1 COC1=C(O)C(OC)=CC(CCCO)=C1
-> diiodobisphenol A (atypical) 1 1 CC(C1=CC=C(C(I)=C1)O)(C2=CC=C(C(I)=C2)O)C
-> DIM2BOA (atypical) 1 0
-> dioctadecylamide (atypical) 1 1 CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
-> dioxindole-3-acetic acid (atypical) 1 1 O=C(O)CC2(O)C(=O)Nc1ccccc12
-> diplazioside V aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5C(C)(C)OC6=O
-> diplazioside VI aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@]5(O)[C@]46CC[C@@H]5C(C)(C)OC6=O
-> dithioethanol (atypical) 1 1 OCCSSCCO
-> dithiohexanol (atypical) 1 1 OCCCCCCSSCCCCCCO
-> divicine (atypical) 1 1 Nc1nc(N)c(O)c(=O)[nH]1
-> dodec-2E-enoic acid (atypical) 1 1 CCCCCCCCC/C=C/C(=O)O
-> dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol (atypical) 1 1 OC/C=C(O)\CC/C=C(O)\CC/C=C(O)\CO
-> dodecan-2-ol (atypical) 1 1 CCCCCCCCCCC(C)O
-> dodecane-1,11S-diol (atypical) 1 1 C[C@H](O)CCCCCCCCCCO
-> dT(6-4)T (atypical) 1 1 Cc1cn3c(=O)nc1[C@@H]2N(C(=O)NC(=O)[C@]2(C)O)[C@H]5C[C@H](OP(=O)(O)OC[C@H]4O[C@@H]3C[C@@H]4O)[C@@H](CO)O5
-> dunnianoside B aglycon (atypical) 1 1 O=C1C(C)(C)[C@@](C2=CC=C(C)C=C2)(C)C[C@H]1O
-> dunnisinoside aglycon (atypical) 1 1 COC(C1=CO[C@@H](O)[C@H]2[C@@H]1C=C[C@@]23[C@H](O)[C@@H](CC4=CC=C(O)C=C4)C(O3)=O)=O
-> duranterectoside D aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)[C@H](O)[C@H](O)[C@@]2(O)C)O
-> duroin aglycone (atypical) 1 1 CC([C@H]1[C@@H]2[C@]3(OC1=O)C=C[C@H]4[C@@H]3[C@H](OC=C4CO)O2)=O
-> ebuloside aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC([C@@H]2C)=O)([H])C(CO)=CO1)=O
-> ECA (ID 11055) (atypical) 1 0
-> elatoside E (atypical) 1 0
-> elatoside F (atypical) 1 0
-> elenolic acid (atypical) 1 1 C[C@H]1[C@@H](C=O)[C@H](CC(O)=O)C(C(OC)=O)=CO1
-> ellagic acid (atypical) 1 0
-> endo-2-cineolylol (atypical) 1 1 O[C@H]1C[C@@H]2C(C)(C)O[C@]1(CC2)C
-> enfumafungin aglycon (atypical) 1 1 CC(C)[C@@H](C)[C@@]5(C)CC[C@]4(C)[C@H]/3CC[C@H]1[C@@]2(C)COC(O)[C@@]1(C[C@@H](O)[C@@H]2O)C3=C\C[C@@]4(C)[C@@H]5C(=O)O
-> enmenol (atypical) 1 1 CC1(C)CC[C@H](O)[C@]23[C@@H]1[C@H](O)[C@](OC3)(O)[C@]45[C@H]2CC[C@@H](C([C@H]5O)=C)[C@H]4O
-> enoxolone (atypical) 1 1 O[C@H]1CC[C@@]2(C)C(CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@](C(O)=O)(C)CC3)(C)C4=C5)(C)C2C5=O)C1(C)C
-> ent-16β-hydroxybeyeran-19-oic acid (atypical) 1 1 CC1(C(O)=O)CCC[C@]2(C)[C@]1([H])CC[C@@]3(C[C@@]4([H])O)[C@@]2([H])CC[C@@]4(C)C3
-> entacapone (atypical) 1 1 CCN(C(/C(C#N)=C/C1=CC(N(=O)=O)=C(O)C(O)=C1)=O)CC
-> enyne alcohol (atypical) 1 1 CC(O)C#CC1=CCCCC1
-> enynediol (atypical) 1 1 C[C@@H](O)C#CC1=C(C)C[C@H](O)CC1(C)C
-> epi-isoobacunoic acid (atypical) 1 0
-> epiaucubin aglycon (atypical) 1 1 OC/C1=C/[C@H](O)C2/C=C\O[C@@H](O)C12
-> epicoccamide D aglycon (1-OH form) (atypical) 1 1 O=C1C(C)N(C)C(O)=C1C(C(C)CCCCCCCCCCCCCCCCO)=O
-> epicoccamide D aglycon (3-OH form) (atypical) 1 1 OC(C(N1C)C)=C(C(C(CCCCCCCCCCCCCCCCO)C)=O)C1=O
-> epifusicoccin H aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)CC3
-> epiphlomurin aglycon (atypical) 1 0
-> epipinoresinol (atypical) 1 1 COc4ccc(C1OCC2C1COC2c3ccc(O)c(OC)c3)cc4O
-> ergosta-7,22-dien-3β-ol (atypical) 1 1 C[C@H](C(C)C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> ergostane 1 (atypical) 1 1 C[C@@H](C1CCC2[C@]1(C)CCC3C2CC=C4[C@]3(C)CCC(O)C4)C5OC(O)C(C)(O)C(O)(C)C5
-> erinacine A aglycon (atypical) 1 1 CC(C)/C3=C/2\C1=C\C=C(C=O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine B aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C/C=C(C=O)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine C aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C/C=C(CO)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine D aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine H aglycon (atypical) 1 1 CC(C)/C3=C/2\C1=C\C=C(C(=O)O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine K aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1CC(O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine P aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine R aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC(=O)[C@@]2(C)CC3
-> eriodictyolC8 (atypical) 1 0
-> eriodictyolPosition (atypical) 1 0
-> eriosematin A (atypical) 1 1 CC(C)=CCc1c(O)cc(O)c2c(=O)ccoc12
-> erythro-coniferyl-pinoresinol derivative (atypical) 1 1 [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@@H](O)C3=CC(OC)=C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC=C(O)C(OC)=C5)OC1
-> erythro-guaiacylglycerol (atypical) 1 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO
-> escinol aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@H](O)[C@H]5O
-> estriol (atypical) 1 1 C[C@]34CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4O
-> estrone (atypical) 1 1 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
-> ethyl-1-imino-1-amine (atypical) 1 1 CC(=N)N
-> etioline (atypical) 1 1 C[C@H]1CCC([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1
-> euphroside (atypical) 1 0
-> eurobenzophenone C (atypical) 1 1 OC1=CC(C)=CC(O)=C1C(C2=C(O)C=C(O)C=C2C(O)=O)=O
-> euscaphic acid (atypical) 1 1 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
-> eustomoside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H]([C@H](O)CO)[C@]2(O)CCO1
-> eutypinic acid (atypical) 1 1 C=C(C#CC1=CC(C(O)=O)=CC=C1O)C
-> eutypinol (atypical) 1 1 C=C(C#CC1=CC(CO)=CC=C1O)C
-> evernimicin (atypical) 1 0
-> exophilin B1 (atypical) 1 1 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O
-> ferulic aldehyde (atypical) 1 1 COC1=C(O)C=CC(/C=C/C=O)=C1
-> fisetinidol (atypical) 1 1 Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
-> fomitoside C aglycon (atypical) 1 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4
-> fomitoside E aglycon (atypical) 1 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](C/C=C/C(C)(O)C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](OC(C)=O)CC4
-> forpinioside B aglycon (atypical) 1 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)CC[C@@]2(C)C1CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O
-> forpinioside C aglycon (atypical) 1 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)[C@H](O)C[C@@]2(C)[C@@]1([H])CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O
-> fulicinerine (atypical) 1 1 CC[C@H]([C@@H](O)[C@H]1[C@H](C[C@@H](/C=C/C=C(C2=CC(O)=C3C(OC4=C3C(O)=C(CC[C@H](CO)C)C=C4)=C2)\C)C)O1)C
-> fumigatoside B aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@](O)(C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O
-> fumigatoside C aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O
-> fumigatoside D aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O
-> fumihopaside A aglycon (atypical) 1 1 C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C
-> fumihopaside B aglycon (atypical) 1 1 C=C(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C
-> furost-5-en-1β,3β,22,26-tetrol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> furostan-1β,2β,3β,4β,5β,22,26-heptol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> furostan-1β,3β,4β,5β,22,26-hexol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]
-> fusarenon X (atypical) 1 1 CC(=O)O[C@@H]2[C@@H](O)[C@H]3O[C@@H]1/C=C(C)\C(=O)[C@@H](O)[C@]1(CO)[C@]2(C)[C@]34CO4
-> fuscoatroside aglycon (atypical) 1 1 C[C@]([C@@H](C)C(C)C)(CC[C@@]1(C)[C@]2(CCC3=C1CC[C@@]([H])(C(C)([C@H]([C@@H](C4)C(OC)=O)O)C)[C@@]34C)C)[C@H]2C(O)=O
-> fusicoccin F aglycon O{18}C[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({16}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] (atypical) 1 0
-> fusicoccin S aglycon (atypical) 1 1 CC(C1=C2[C@H]([C@@H]([C@@H]([C@@H]3CC[C@@](/C3=C/[C@]2([C@H](C1)O)C)(O)CO)C)O)O)C
-> galactan or arabinogalactan (atypical) 1 0
-> galactoarabinan (Gal2-Ara5) (atypical) 1 0
-> galtonioside A aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@@H](/C=C(C)\C)[C@@H]1O)C[C@@H]3[C@]2(C)C[C@@H](O)[C@H]4[C@H]3CC[C@H]5[C@]4(CO)[C@@H](O)C[C@H](OC(C6=CC(OC)=C(OC)C(OC)=C6)=O)C5
-> gamabufotalin (atypical) 1 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=COC(C=C5)=O
-> gentrogenin (atypical) 1 1 [H][C@]1(O[C@]2(OC[C@H](C)CC2)[C@@H](C)[C@@]1([C@]34C)[H])C[C@@]3([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O
-> germacra-1(10),4(5)-dien-2α,6α,7β,11β-olide (atypical) 1 1 O[C@@H]1/C=C(C)/CCC([C@@]2(C)[H])[C@H](OC2=O)/C=C(C)/C1
-> germacranolide derivative 2 (atypical) 1 1 C/C1=C\CC/C(CO)=C/[C@H]([C@H](C2=C)CC1)OC2=O
-> gigantol (atypical) 1 1 COC1=C(O)C=C(CCC2=CC(O)=CC(OC)=C2)C=C1
-> gingkotoxin5' (atypical) 1 0
-> GlcNAc1Gal2Glc5Kdo2 (atypical) 1 0
-> gleditsiasaponin C aglycon (atypical) 1 0
-> glinoside A aglycon (atypical) 1 1 C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]4[C@@]3(C)C[C@H](O)[C@H]5[C@]4(C)CC[C@]5(O)C(C)(O)C)=O
-> glinoside B aglycon (atypical) 1 1 C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]4[C@@]3(C)C[C@H](O)[C@H]5[C@]4(C)CC[C@@H]5C(C)(O)C)=O
-> gliocladinin D aglycon (atypical) 1 1 COC1=CC=C(C2=C(O)C(OC)=C(C3=CC=C(OC)C=C3)C(O)=C2OC)C=C1
-> glochidionolactone A aglycon (atypical) 1 1 O=C1C=C2C=C[C@H](O)C[C@@H]2O1
-> glochidionolactone B aglycon (atypical) 1 1 O=C1C=C2CC[C@@H](O)C[C@H]2O1
-> glucan moiety (atypical) 1 0
-> glucoalissin (atypical) 1 0
-> glucobarbarin (atypical) 1 0
-> glucobarbarin aglycon (atypical) 1 0
-> glucobrassicanapin (atypical) 1 0
-> glucobrassicianapin aglycon (atypical) 1 0
-> glucobrassicin (atypical) 1 0
-> glucoiberin (atypical) 1 0
-> gluconapin (atypical) 1 0
-> gluconapin aglycon (atypical) 1 0
-> gluconapoleiferin (atypical) 1 0
-> gluconapoliferin (atypical) 1 0
-> gluconasturtiin aglycon (atypical) 1 0
-> glucoraphanin aglycon (atypical) 1 0
-> glucoraphenin aglycon (atypical) 1 0
-> glucosibarin (atypical) 1 0
-> glutaric acid (atypical) 1 1 O=C(O)CCCC(=O)O
-> Glycogen, amylopectin (atypical) 1 0
-> glycyrrhetinic acid (atypical) 1 1 OC1CC[C@@]2(C)[C@](CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@@](C)(C(O)=O)CC3)(C)C4=C5)(C)[C@]2([H])C5=O)([H])C1(C)C
-> glyoxal-lysine dimer (atypical) 1 1 C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N
-> glyoxalic acid (atypical) 1 1 OCC(O)C(O)=O
-> gonocaryoside E core aglycon isomer (atypical) 1 1 C[C@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O
-> goodyerin aglycon (atypical) 1 1 OC1=C(C2=CC(O)=C(O)C=C2)OC3=C(CC4=CC(OC)=C(O)C(OC)=C4)C(O)=CC(O)=C3C1=O
-> guaianolide 1 (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC(C1=C)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C
-> gulsamanin aglycone (atypical) 1 1 Oc4cc3cc(O)c(O)c(c1c(O)ccc2ccc(=O)oc12)c3oc4=O
-> gymnestrogenin (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)C5
-> gymnocladussaponin G aglycon (atypical) 1 0
-> gynocardin aglycon (atypical) 1 1 O[C@@H]1[C@@H](O)[C@@](C#N)(O)C=C1
-> H or O-methyl phosphamide (atypical) 1 1 OP(OC)(N)=O
-> H or O-methylphosphamide (atypical) 1 1 OP(OC)(N)=O
-> halosmysin C aglycon (atypical) 1 1 O=C1/C=C/[C@@H](O)[C@H](O)C[C@@H](C)OC(/C=C/C[C@H](C)O1)=O
-> hannokinol (atypical) 1 1 Oc2ccc(CC[C@H](O)C[C@@H](O)CCc1ccc(O)cc1)cc2
-> hapepunine (atypical) 1 1 [H][C@]12[C@@](CC[C@]3(C)[C@@H]([C@@H]([C@H]4N(C)C[C@@H](C)CC4)C)[C@H](O)C[C@]32[H])([H])[C@@]5(C)CC[C@@H](O)CC5=CC1
-> harzianoside A aglycon (atypical) 1 1 O[C@H]1C[C@@H](C)[C@]2(CCC(C)=C3C4=O)[C@]([H])([C@@]3(C4)C)C[C@H]1C2(C)C
-> harzianoside B aglycon (atypical) 1 1 C/C1=C\[C@@H](O)C/C(CO)=C/C[C@@H]2CCC(C)=C(CC1)C2(C)C
-> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O
-> HDIBOA (atypical) 1 0
-> hebevinoside aglycon (atypical) 1 1 O[C@H]1C[C@@]2(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@@]4([H])[C@]3(C)CC[C@]2(C)[C@H]1[C@@H](CC/C=C(C(O)=O)\C)C
-> heloniogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H]
-> hemsleyanoside A aglycon (atypical) 1 1 OC(C=C/12)=CC(O)=C2[C@H](C3=CC(O)=CC(O)=C3)[C@@H](C4=CC=C(O)C=C4)C1=C\C5=CC=C(O)C=C5
-> hemsleyanoside B aglycon (atypical) 1 1 OC(C=C1)=CC=C1[C@H](O2)[C@H](C3=CC(O)=CC(O)=C3)C4=C2C=C(O)C=C4/C=C/C5=CC=C(O)C=C5
-> hemsleyanoside C aglycon (atypical) 1 1 OC(C=C12)=CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5C(O)=CC6=C4[C@@H](C7=CC(O)=CC(O)=C7)[C@H](C8=CC=C(O)C=C8)O6)[C@@H]1[C@@H]5C9=CC=C(O)C=C9
-> hemsleyanoside D aglycon (atypical) 1 1 OC(C=C12)=CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5[C@@H](C6=C7C(O)=CC(O)=C6)[C@H](C8=CC=C(O)C=C8)OC5=CC(O)=C4)[C@H]1[C@H]7C9=CC=C(O)C=C9
-> heptadec-8E-ene-2,16-diol (atypical) 1 1 CC(O)CCCCC/C=C/CCCCCCC(O)C
-> heptadec-9E-ene-1,16-diol (atypical) 1 1 CC(O)CCCCC/C=C/CCCCCCCCO
-> heptane-1,2,3,4,5,6,7-heptol (atypical) 1 1 OCC(O)C(O)C(O)C(O)C(O)CO
-> hesperetin chalcone (atypical) 1 1 COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1O
-> hexacosanethionic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=S
-> hexadec-7Z-enoic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCC(=O)O
-> hexadecane-1,15-diol (atypical) 1 1 CC(O)CCCCCCCCCCCCCCO
-> hexadecane-1,16-diol (atypical) 1 1 OCCCCCCCCCCCCCCCCO
-> hexadecenol (atypical) 1 1 CCCCCCCCCCCCCC/C=C/O
-> hexose region (atypical) 1 0
-> hirtusneanine (atypical) 1 1 CC(C=C1O[C@]2(C3=C(C[C@H]([C@H]2O)C)O)CO)=C(C4=C(C=C5O[C@@]6(C(C(C5=C4O)=O)=C([C@@H]([C@H]([C@@H]6O)C)C)O)C(OC)=O)C)C(O)=C1C3=O
-> hirundigenin R1 (atypical) 1 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@@]45[C@]3(O)O[C@@]6([H])[C@]4([H])[C@@](OC6)(C)OC5
-> HOCH2-CH(COOH)-CH(OH)-CH2OH (atypical) 1 1 O=C(O)C(C(CO)O)CO
-> holacurtinol aglycon (atypical) 1 1 CC(=O)[C@H]3C[C@H](O)[C@]4(O)C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C
-> hookerioside (atypical) 1 0
-> hopan-17,24-diol-28,22-olide (atypical) 1 1 C[C@]1(CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C)[C@]5(O)CC[C@](C)4[C@@](C)3CCC12
-> hopan-24-ol-28,22-olide (atypical) 1 1 C[C@]1(CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C)[C@@]([H])5CC[C@](C)4[C@@](C)3CCC12
-> HS-toxin A aglycon (atypical) 1 1 O[C@H]1CC(C)=C(C[C@@H](C(CO)=C)CC2)C2(C)C1
-> HS-toxin B aglycon (atypical) 1 1 O[C@H]1CC([C@@](C[C@@H](C(CO)=C)CC2)([H])C2(C)C1)=C
-> HS-toxin C aglycon (atypical) 1 1 O[C@H]1C=C(C)[C@@](C[C@@H](C(CO)=C)CC2)([H])C2(C)C1
-> hyalodendroside A aglycon (atypical) 1 1 O=C1CC2C3(CC[C@]4([C@@]5(CC[C@@]6([H])C(C)([C@H]([C@@H](C[C@@]6([C@]5(CCC4=C31)[H])CO)OC(C)=O)O)C)C)C)[C@@H](CC[C@H]2C)O
-> hyalodendroside B aglycon (atypical) 1 1 O=C1CC(C(C)C)C2(CC[C@]3([C@@]4(CC[C@@]5([H])C(C)([C@H]([C@@H](C[C@@]5([C@]4(CCC3=C21)[H])CO)OC(C)=O)O)C)C)C)C
-> hydramacroside A aglycone (atypical) 1 1 C=CC1C(O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21
-> hydramacroside B aglycone (atypical) 1 1 C=C[C@@H]1[C@@H]2CC(CC(=O)C[C@@H](O)CC(=O)CCc3ccc(O)cc3)OC(=O)C2=CO[C@H]1O
-> hydroconiferyl alcohol (atypical) 1 1 COc1cc(ccc1O)CCCO
-> hydroxybrassicin aglycon (atypical) 1 0
-> hydroxydestruxin B (atypical) 1 1 CC[C@@H]([C@H](NC([C@@H]1CCCN1C([C@H](O2)CC(C)(O)C)=O)=O)C(N([C@H](C(N([C@H](C(NCCC2=O)=O)C)C)=O)C(C)C)C)=O)C
-> hydroxyethylidene acetal (atypical) 1 1 OC(O)CO
-> hydroxyquinol (atypical) 1 0
-> hymatoxin K aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3(O)CC[C@@](CCO)(C)C4[H]
-> hymatoxin L aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3([H])CC[C@@](CCO)(C)[C@@H]4O
-> hypomonticuside aglycon (atypical) 1 1 CO[C@@]1(C)CCC[C@@]2(C)C1CC=C3C2CC[C@@](CCO)(C)C3
-> hypoxyloside A aglycon (atypical) 1 1 C[C@]1(C(O2)=O)CCC[C@]3(C)[C@@]4([H])CC[C@](C)(CCO)CC4=C[C@]2([H])[C@@]13[H]
-> hypoxyloside B aglycon (atypical) 1 1 C[C@@]1(CCO)CC2=CC[C@@]3([H])C(C(O)=O)=C(C)CC[C@]3(C)[C@@]2([H])CC1
-> hypoxyloside C aglycon (atypical) 1 1 C[C@]1(CC2=CC[C@]3([C@@](C(O)=O)(CCC[C@@]3([C@]2(CC1)[H])C)CO)[H])CCO
-> hypoxyloside D aglycon (atypical) 1 1 C[C@@]1([C@H](CC[C@@]2([C@]3(CC[C@](CCO)(CC3=CC[C@@]12[H])C)[H])C)O)C(O)=O
-> hypoxyloside E aglycon (atypical) 1 1 O=C1[C@H](C)CC[C@]2(C)[C@@]3([H])CC[C@](C)([C@H](O)CO)CC3=CC[C@@]12[H]
-> hypoxyloside F aglycon (atypical) 1 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@@H](O)CO)C3
-> icariside B3 aglycon (atypical) 1 1 CC(/C=C/[C@]12C(C)(C)[C@H](O)[C@H](O)C[C@@]1(C)O2)=O
-> icariside B4 aglycon (atypical) 1 1 CC(CCC1=C(C)C[C@@H](O)C[C@]1(C)CO)=O
-> icariside E1 aglycon (atypical) 1 1 OC[C@H](OC1=C(C=C(C=C1O)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O
-> icariside E2 aglycon (atypical) 1 1 OC[C@@H](OC1=C(C=C(C=C1O)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O
-> icariside E3 aglycon (atypical) 1 1 OCCCC1=CC(OC)=C(O)C(C(CO)CC2=CC=C(O)C(OC)=C2)=C1
-> icariside E4 aglycon (atypical) 1 1 OC1=CC=C([C@@H]2OC3=C(C=C(CCCO)C=C3OC)[C@H]2CO)C=C1OC
-> icariside F1 aglycon (atypical) 1 1 OCC1=CC(C/C=C(C)/C)=C(O)C=C1
-> ichangensin (atypical) 1 1 CC1(C)O[C@](C)(O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O
-> ichangin (atypical) 1 0
-> ilexosapogenin B (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4[C@H]5C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5CO
-> imperialine (atypical) 1 1 C[C@H]1CC[C@@H]6N(C1)C[C@H]5[C@@H]4C[C@H]3[C@@H](CC(=O)[C@H]2C[C@@H](O)CC[C@@]23C)[C@@H]4CC[C@H]5[C@]6(C)O
-> indigotide C aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C2C[C@@H]3C4=CC(O)=C(O)C(O)=C4CO[C@@](/C=C/C=C/C)3OC2=C(O)C(O)=C1)=O
-> indigotide D aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C2C[C@H]3C4=CC(O)=C(O)C(O)=C4CO[C@](/C=C/C=C/C)3OC2=C(O)C(O)=C1)=O
-> indigotide E aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C(CC2=C3O[C@H]([C@@H](C(C3=C(C4=C2C=C(O)C=C4O)O)=O)C)C)C(O)=C(O)C(O)=C1)=O
-> indol-3-ylmethyldesulfoglucosinolate (atypical) 1 0
-> indole-3-propionic acid (atypical) 1 0
-> indoloditerpene (atypical) 1 1 [H][C@]1(C2)[C@]([C@](CC[C@H](O)[C@]3(CC/C=C(C)\C)C)(C)[C@@]3([H])CC1)(C)C4=C2C5=CC=CC=C5N4
-> inermoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H](O)[C@H]4[C@](CC[C@@H](C(C)=C)[C@@]4(CCC(OC)=O)C)(C)[C@]3(C)CC2)=O
-> integrifonol A (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@](C(C)=C)(O)[C@H](O)C2)[C@@]1(O)C
-> integrifoside A aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C)[C@H](O)C2)[C@@]1(O)C
-> integrifoside B aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C)[C@@H](O)C2)[C@@]1(O)C
-> integrifoside D aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](C(C)(O)C)C(C2)=O)[C@@]1(O)C
-> integristerone A (atypical) 1 1 C[C@]12CC[C@H]3C([C@]1(O)CC[C@@H]2[C@]([C@H](O)CCC(C)(O)C)(O)C)=CC([C@H]4[C@]3(C)[C@H](O)[C@H](O)[C@H](O)C4)=O
-> ipolamiide aglycone (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@](C)(O)CC[C@]12O
-> ipurolic acid (atypical) 1 1 CCCC(O)CCCCCCCC(O)CC(O)=O
-> irisolidone (atypical) 1 1 COc3ccc(c2coc1cc(O)c(OC)c(O)c1c2=O)cc3
-> iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) (atypical) 1 1 CC(C)CCCCCCC(O)C(O)=O
-> iso-obacunoic acid (atypical) 1 0
-> iso-pentanol (atypical) 1 1 C=C(C)CCO
-> isoangustone A (atypical) 1 1 C/C(C)=C\CC1=CC(C2=COC3=C(C2=O)C(O)=C(C/C=C(C)\C)C(O)=C3)=CC(O)=C1O
-> isodahurinol (atypical) 1 0
-> isodihydrocadambine aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@H]2[C@@H]1C[C@@H]3C4=C(C5=CC=CC=C5N4)CCN3[C@H]2CO)OC
-> isoetin (atypical) 1 1 O=C(C1=C(O)C=C(O)C=C1O2)C=C2C3=C(O)C=C(O)C(O)=C3
-> isofucosterol (atypical) 1 1 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
-> isolimonic acid (atypical) 1 0
-> isologanine (atypical) 1 0
-> isopentenol (atypical) 1 1 C/C(C)=C\CO
-> isopentenyladenosine (atypical) 1 0
-> isopeonol (atypical) 1 1 CC(=O)C1=C(C=C(C=C1)O)OC
-> isoptaquilosin (atypical) 1 1 [H][C@@]3(C)C[C@@]2(O)/C=C(C)\[C@]1(CC1)[C@](C)(O)[C@@]2([H])C3=O
-> isoquercitrin (atypical) 1 0
-> isoterrestrosin B aglycon (atypical) 1 1 C[C@H]1CC[C@]2(OC1O)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)O2
-> isotorachrysone (atypical) 1 1 COC1=CC(O)=CC2=C1C(O)=C(C(C)=O)C(C)=C2
-> ivasperin (atypical) 1 1 C[C@]12C[C@H]3[C@@H](C[C@@H]1C(=C)C[C@H]([C@@H]2O)O)C(=C)C(=O)O3
-> ixerin D aglycon (atypical) 1 0
-> ixerin F aglycon (atypical) 1 1 C=C1[C@H](O)C[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> ixerin Y aglycone (atypical) 1 1 C=C1C(=O)O[C@@H]2[C@H]3C(O)=CCC3=C(C)C[C@H](O)[C@@H]12
-> ixoroside (atypical) 1 0
-> ixoside aglycon (atypical) 1 1 O=C(O)/C1=C/C[C@@H]2/C(C(=O)O)=C\O[C@@H](O)[C@H]12
-> jasmonate (atypical) 1 0
-> jasmonic acid (atypical) 1 0
-> jatamansinol (atypical) 1 1 CC3(C)Oc2ccc1ccc(=O)oc1c2C[C@H]3O
-> jejucarboside B aglycon (atypical) 1 1 C=CC1=CC(Cl)=C([C@](O)([H])[C@]2(O)C3=C[C@@]4([H])[C@]2([H])OC(O4)=O)C3=C1
-> jejucarboside C aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=CC=C(C=C)C(Cl)=C3C2=C[C@]1([H])O
-> jejucarboside D aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])O
-> jejucarboside E aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])OC(OC)=O
-> juglanthraquinone A (atypical) 1 1 CCOC(C(C=C(C=C1C(C2C(O)=CC=CC23)=O)C(O)=O)=C1C3=O)=O
-> jujubogeninAdd20 (atypical) 1 0
-> julibrogenin B (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)(CO)[C@@H]6C[C@@](C(O6)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> ketologanic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC(=O)[C@@H]2C)O
-> kinetin (9-protonated) (atypical) 1 1 C1(CNC2=C3C([NH+]=CN3)=NC=N2)=CC=CO1
-> kingiside aglycon (atypical) 1 0
-> kinoin B (atypical) 1 1 C[C@@]1(C2)[C@@H]([C@](O)(C)C(CCC(O)(C)C)=O)[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O
-> kitigenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> krasilnikolide A aglycon (atypical) 1 1 C/C([C@H](O)[C@@H](C)C(O1)=O)=C\C=C\[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@@H](C)[C@H]1/C(C)=C/C
-> kryptogenin (atypical) 1 1 C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
-> kudzusapogenol C (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@@]2(C)[C@]3(C)CC[C@@]4(C)C[C@@H]5O
-> kurarinone (atypical) 1 1 C=C(C)C(C/C=C(C)\C)C(C)C1=C(O)C=C(OC)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3O
-> l(10),3,11(13)-guaiatriene-12,6-olide-2-one (atypical) 1 1 CC1=C(O)C(C2=C(C)CC[C@@H]3[C@H](OC(C3=C)=O)[C@H]21)=O
-> L-erythro-neopterin (atypical) 1 1 Nc2nc1ncc([C@H](O)[C@H](O)CO)nc1c(=O)[nH]2
-> L-erythronic acid 1,4-lactone (atypical) 1 1 O=C1OC[C@@H]([C@@H]1O)O
-> L-leucinol (atypical) 1 1 CC(C)C[C@H](N)CO
-> L-p-hydroxyphenyl lactic acid (atypical) 1 1 O=C(O)[C@@H](O)Cc1ccc(O)cc1
-> L-threo-biopterin (atypical) 1 1 C[C@H](O)[C@@H](O)c2cnc1[nH]c(N)nc(=O)c1n2
-> lab-13(E)-en-8α,15,19-triol (atypical) 1 1 C[C@]1(CO)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC/C(C)=C/CO
-> laciniatoside IV aglycon (atypical) 1 0
-> laciniatoside V aglycon (atypical) 1 0
-> lactone of deacetyasperulosidic acid aglycone (atypical) 1 1 O=C1OC2C=C(CO)C3C2C1=CO[C@H]3O
-> lactucide A aglycon (atypical) 1 1 C[C@H]1[C@@H]2CC/C(C=O)=C\C[C@H](O)/C(C)=C/[C@H]2OC1=O
-> lactucin (atypical) 1 1 CC1=C2[C@H](C(CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C)[C@@H](O)C1
-> lactyl-peptide (atypical) 1 0
-> laetiposide F aglycon (atypical) 1 1 CC(C(CC[C@@H](C(O)=O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2[C@H](O)C[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C
-> lamiide aglycone (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@](C)(O)[C@@H](O)C[C@]12O
-> lamiridoside (atypical) 1 0
-> lamouroxide (atypical) 1 0
-> lantanoside aglycon (atypical) 1 1 C=C([C@@H]1[C@H](CO)[C@@H](CO)CC1)CO
-> lavandufolioside (atypical) 1 0
-> lecaniside D aglycon (atypical) 1 1 CC(C1=CC(OC)=C(C=C1)O)=O
-> lethedocine (atypical) 1 1 COc1cc(O)c2c(=O)cc(-c3cc(O)c(OC)c(OC)c3)oc2c1
-> leucinostatin A (atypical) 1 1 CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C
-> Lewis (x/y) antigen-O-antigen (ID 29415) (atypical) 1 0
-> Lewis (y) antigen (atypical) 1 0
-> lignan 8 (atypical) 1 1 OCC(OC1=C(C=C(C=C1)CCCO)O)[C@@H](C2=CC=C(C(OC)=C2)O)O
-> lilagenin (atypical) 1 1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
-> limonin (atypical) 1 1 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O
-> linarioside aglycon (atypical) 1 1 C[C@@]1(O)[C@H]2[C@@H](OC=C[C@]2([C@@H]([C@H]1Cl)O)O)O
-> linolenate or linoleate (atypical) 1 0
-> linolenic acid or linoleic acid (atypical) 1 0
-> loniceracetalide A aglycon (atypical) 1 1 C[C@@H]1[C@@H](O[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(OC)=O)O)C=C)C
-> loniceracetalide B aglycon (atypical) 1 1 C[C@H]1[C@H](O[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(OC)=O)O)C=C)C
-> lotaustralin (atypical) 1 0
-> luciamin aglycon (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H]([C@H](O)[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2
-> lumazine (atypical) 1 1 O=c2nc1[nH]ccnc1c(=O)[nH]2
-> lup-20(29)-en-3α,11α,23-triol-28-oic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> lyaloside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2=NCCc(c2[nH]3)c4c3cccc4
-> lyalosidic acid aglycon (atypical) 1 1 C=C[C@@H]1[C@H](CC2=NC=CC3=C2NC4=CC=CC=C34)C(C(O)=O)=CO[C@H]1O
-> lyoniresinol (atypical) 1 1 OC1=C(OC)C=C2CC(CO)C(CO)C(C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC
-> macedonoside C (atypical) 1 0
-> macrolactin A (atypical) 1 1 CC1CCC/C=C/C=C/C(CC(C/C=C\C=C\C(C/C=C/C=C\C(=O)O1)O)O)O
-> macrophyllogenin (atypical) 1 1 CC1(C)CCC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H]
-> madecassic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> majoroside (atypical) 1 0
-> majoroside aglycon (atypical) 1 0
-> maleic acid (atypical) 1 1 O=C(O)/C=C\C(O)=O
-> malfilamentoside B aglycon (atypical) 1 1 O=C1OC(C(C(C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O
-> malsteroside C aglycon (atypical) 1 1 C/C([C@H]1CCC2C3=C(C(C)=C4CC(CCC4=C3)O)[C@H](O)C[C@]12C)=C\C(O)C(C)C(C)C
-> maltol (atypical) 1 1 O=C1C=COC(C)=C1O
-> mannan (atypical) 1 0
-> mannan backbone polysaccharide (ID 12034) (atypical) 1 0
-> mannan core (atypical) 1 0
-> mannan with inner core, ID 41207 (atypical) 1 0
-> manniflavanone (atypical) 1 0
-> marcogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)[C@@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> marmesinine aglycon (atypical) 1 1 OC(C)(C)[C@@H](C1)CC(C1=C2)=CC3=C2OC(C=C3)=O
-> mathemycin A aglycon (atypical) 1 1 C/C1=C/C(C)C(O)/C(C)=C\C(O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(C(C)CC(C)CCCCCCN)OC(=O)CCC(C)C(O)CC/C=C\C(C)C1O
-> mearnsetin (atypical) 1 1 COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
-> meglutol (atypical) 1 1 OC(CC(C)(CC(O)=O)O)=O
-> meltoside aglycon (atypical) 1 1 O[C@H]1[C@@]2([H])[C@@]([C@H](O)C=C2CO)(O)C=CO1
-> menisdaurilide (atypical) 1 1 O=C2/C=C\1/C=C\[C@@H](O)C[C@H]1O2
-> mericeramide A aglycon (atypical) 1 1 OC[C@H](N)[C@H](O)/C=C/CCC(O)C(C)(O)CCCCCCCC
-> mericeramide B aglycon (atypical) 1 1 OC[C@H](N)[C@H](O)/C=C/CCC(Cl)C(C)(O)CCCCCCCC
-> meso-hannokinol (atypical) 1 1 Oc2ccc(CC[C@H](O)C[C@H](O)CCc1ccc(O)cc1)cc2
-> metachelin A aglycon (atypical) 1 1 OCC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)[N+](C)([O-])C)O)=O
-> metachelin B aglycon (atypical) 1 1 OCC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)N(C)C)O)=O
-> methanol-d3 (atypical) 1 1 [2H]C([2H])(O)[2H]
-> methoxycarbonyldiorcinol (atypical) 1 1 COC(C1=C(O)C=C(OC2=CC(C)=CC(O)=C2)C=C1C)=O
-> methoxyneoglucobrassicin aglycon (atypical) 1 0
-> methylacetophenone (atypical) 1 1 CC(=O)c1cc(C)c(O)cc1O
-> methyldesacetylasperulosidic acid (atypical) 1 0
-> methylglyoxal-lysine dimer (atypical) 1 1 CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N
-> microcarpin (atypical) 1 1 OC1=CC=CC(C(C2=C3C(O)=C(C4=C(O)C5=C(C(C(C=C(C)C=C6O)=C6C5=O)=O)C=C4)C(C)=C2)=O)=C1C3=O
-> monomelittoside (atypical) 1 0
-> monoterpene glycoside (atypical) 1 1 O[C@]1([C@]2(CO)C3=O)CC2[C@H](O)C[C@@]1(O3)C
-> monotropein (atypical) 1 0
-> monotropein aglycon (atypical) 1 1 O[C@@H]1OC=C(C(O)=O)[C@@H]2[C@H]1[C@](CO)(O)C=C2
-> moracin P (atypical) 1 1 CC1(C)C(O)CC2=C(C=C3C(C=C(C4=CC(O)=CC(O)=C4)O3)=C2)O1
-> morroniside aglycon (atypical) 1 0
-> mudanpioside G aglycone (atypical) 1 1 C/C1=C/C(=O)[C@H]2C[C@@]1(O)[C@@]2(C)CO
-> mussaendoside Q aglycon (atypical) 1 1 C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@](C(CC[C@@H]3[C@]4(C)CC[C@H](O)C3(C)C)=C4C)(C)[C@H]2CO)C)=O)=O
-> mussaendosidic acid (atypical) 1 0
-> mutilin (atypical) 1 1 C=C[C@@]1(C)[C@@H](O)[C@H](C)[C@]23[C@]([C@]([C@H](O)C1)([C@H](C)CC2)C)(C(CC3)=O)[H]
-> mycoketide C30 (atypical) 1 1 CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(O)
-> mycoketide C32 (atypical) 1 1 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(O)
-> mycol-11E-enic acid (atypical) 1 1 CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O
-> mycolate (C80) (atypical) 1 1 CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
-> mycolate derivative (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
-> mycolate derivative B (atypical) 1 1 CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)O
-> mycolate-arabinan-galactan (atypical) 1 0
-> myrotheside C aglycon (atypical) 1 1 CO[C@@H]1O[C@H]6C[C@H]2C(C)(C)[C@@H](O)CC[C@@]12/C5=C/C[C@]4(C)[C@H]3[C@H](O)C[C@@H](C(C)C)[C@]3(C)CC[C@@]4(C)[C@@H]56
-> myrotheside D aglycon (atypical) 1 1 CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]3(C)[C@H]5/C(=C\C[C@]23C)[C@]46CC[C@@H]7OC4O[C@H]5C[C@H]6C7(C)C
-> N(6),N(6),N(6)-trimethyl-L-lysine (atypical) 1 1 C[N+](C)(C)CCCC[C@@H](C(=O)O)N
-> N(6)-dimethyladenosine 5'-phosphomorpholidate (atypical) 1 1 CN(C)c1ncnc2c1ncn2[C@@H]4O[C@H](COP(=O)(NCCCC[C@H](N)C(=O)O)N3CCOCC3)[C@@H](O)[C@H]4O
-> N-(2-hydroxybenzyl)acetamide (atypical) 1 1 CC(=O)NCc1ccccc1O
-> N-(2-hydroxyphenyl)-2-hydroxyacetamide (atypical) 1 1 O=C(CO)Nc1ccccc1O
-> N-(2-hydroxyphenyl)acetamide (atypical) 1 1 CC(=O)Nc1ccccc1O
-> N-(3,4-dihydroxyphenyl)acetamide (atypical) 1 1 CC(=O)Nc1ccc(O)c(O)c1
-> N-(diaminomethylidene)formamide (atypical) 1 1 N=C(N)NC=O
-> N-acetyl-2,3-dihydroxypropenamine (atypical) 1 1 OCC(O)=CNC(=O)C
-> N-deformylated polysaccharide (ID 29630) (atypical) 1 0
-> N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide (atypical) 1 1 O=C3C2C1C=CC(C1)C2C(=O)N3O
-> N-hydroxy-solasodine (atypical) 1 1 [H][C@]1(O[C@@]2(N(O)C[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> N-methyl-L-proline (atypical) 1 1 CN1CCC[C@H]1C(=O)O
-> N-methylacetimidoyl (atypical) 1 1 C/C(O)=N/C
-> N-methylasimilobine (atypical) 1 1 CN1CCC2=CC(O)=C(OC)C3=C2[C@H]1CC4=C3C=CC=C4
-> N-nitroso (atypical) 1 1 NN=O
-> N-nitroso (-OH) (atypical) 1 1 N(O)=O
-> N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide (atypical) 1 1 NC(=O)CCCCC(=O)NCCSCCCO
-> N6-benzyladenine (9-protonated) (atypical) 1 1 C1(CNC2=C3C([NH+]=CN3)=NC=N2)=CC=CC=C1
-> naphtalene-1,8-diol (atypical) 1 1 OC1=CC=CC2=C1C(O)=CC=C2
-> naphthalen-1-ylcarbamic acid (atypical) 1 1 O=C(O)Nc1cccc2ccccc12
-> naphthalene-1,4-diol (atypical) 1 1 C1=CC=C2C(=C1)C(=CC=C2O)O
-> naphthaleneacetic acid (atypical) 1 0
-> naringenin6C (atypical) 1 0
-> naringeninC8 (atypical) 1 0
-> nemotinic acid (atypical) 1 1 C#CC#CC=C=CC(O)CCC(=O)O
-> neoglucobrassicin (atypical) 1 0
-> neopentologenin (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(=C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> neoprazerigenin A (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> neosolaniol (atypical) 1 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1O
-> neriagenin (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)[C@@H](C4=CC(OC4)=O)CC[C@@H]3O)=O)C1
-> nerolidol (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C
-> nidurufin (atypical) 1 1 C[C@]12CC[C@@H]([C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O
-> nigakinone (atypical) 1 1 COC1=C(C(N2C3=CC=CC=C3C4=C2C1=NC=C4)=O)O
-> nigrosphaerin A aglycon (atypical) 1 1 OC1=CC(C(O)=C2C3=CC(O)=C(O)C=C3)=C(C(O2)=O)C(O)=C1
-> nitrile (atypical) 1 1 C#N
-> nonacosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
-> noricaritin (atypical) 1 1 CC(CCC1=C2C(C(C(O)=C(C3=CC=C(O)C=C3)O2)=O)=C(O)C=C1O)(O)C
-> norkurarinone (atypical) 1 1 C=C(C)C(C/C=C(C)\C)CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3O
-> norswertianin (atypical) 1 1 O=c2c1c(O)cc(O)cc1oc3ccc(O)c(O)c23
-> nortrachelogenin (atypical) 1 1 OC1=C(OC)C=C(C[C@H]2COC([C@]2(O)CC3=CC(OC)=C(O)C=C3)=O)C=C1
-> O-antigen (ID 10704) (atypical) 1 0
-> O-antigen (ID 11140) (atypical) 1 0
-> O-antigen (ID 11143) (atypical) 1 0
-> O-antigen (ID 11269) (atypical) 1 0
-> O-antigen (ID 11901) (atypical) 1 0
-> O-antigen (ID 11994) (atypical) 1 0
-> O-antigen (ID 12090) (atypical) 1 0
-> O-antigen (ID 12092) (atypical) 1 0
-> O-antigen (ID 20062) (atypical) 1 0
-> O-antigen (ID 22402) (atypical) 1 0
-> O-antigen (ID 22660) (atypical) 1 0
-> O-antigen (ID 22805) (atypical) 1 0
-> O-antigen (ID 22807) (atypical) 1 0
-> O-antigen (ID 249000) (atypical) 1 0
-> O-antigen (ID 25367) (atypical) 1 0
-> O-antigen (ID 25397) (atypical) 1 0
-> O-antigen (ID 25565) (atypical) 1 0
-> O-antigen (ID 25687) (atypical) 1 0
-> O-antigen (ID 25696) (atypical) 1 0
-> O-antigen (ID 25699) (atypical) 1 0
-> O-antigen (ID 25876, 25878, 25879) (atypical) 1 0
-> O-antigen (ID 26257) (atypical) 1 0
-> O-antigen (ID 26383) (atypical) 1 0
-> O-antigen (ID 26896, ID 26895) (atypical) 1 0
-> O-antigen (ID 26929) (atypical) 1 0
-> O-antigen (ID 28461, ID 28462, ID 28463) (atypical) 1 0
-> O-antigen (ID 28556) (atypical) 1 0
-> O-antigen (ID 29296) (atypical) 1 0
-> O-antigen (ID 29300) (atypical) 1 0
-> O-antigen (ID 29393) (atypical) 1 0
-> O-antigen (ID 29667) (atypical) 1 0
-> O-antigen (ID 29942) (atypical) 1 0
-> O-antigen (ID 30515) (atypical) 1 0
-> O-antigen (ID 30648) (atypical) 1 0
-> O-antigen (ID 31692) (atypical) 1 0
-> O-antigen (ID 333) (atypical) 1 0
-> O-antigen (ID22695) (atypical) 1 0
-> O-antigen (IDs 22809, 22810) (atypical) 1 0
-> O-antigen + linker (ID 10241, ID 10243, ID 10244) (atypical) 1 0
-> O-antigen + linker (ID 10702, ID 10703) (atypical) 1 0
-> O-antigen + linker (ID 22015) (atypical) 1 0
-> O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} (atypical) 1 0
-> O-antigen + outer core + inner core (atypical) 1 0
-> O-antigen ID 11706 (atypical) 1 0
-> O-antigen ID 11708, 11710 (atypical) 1 0
-> O-antigen ID 25706 (atypical) 1 0
-> O-demethylmetoprolol (atypical) 1 1 CC(NCC(COC1=CC=C(CCO)C=C1)O)C
-> O-polysaccharide (atypical) 1 0
-> O-polysaccharide (ID 10792) (atypical) 1 0
-> O-polysaccharide (ID 10793) (atypical) 1 0
-> O-specific polysaccharide + core (atypical) 1 0
-> O-unit or O-antigen polymer (atypical) 1 0
-> obacunoic acid (atypical) 1 0
-> obtusine (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(C)CC[C@H](O)C4)C1[C@@H](OC[C@](C)(O)N5)[C@H]5[C@]2([C@H](O)C)O
-> obtusolactam (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(C)CC[C@H](O)C4)C1[C@@](CC(N5)=O)(C)[C@H]5[C@]2([C@H](O)C)O
-> octa-2E,4E,6E-trienoic acid (atypical) 1 1 C/C=C/C=C/C=C/C(=O)O
-> octacosane-1,3R,27R-triol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCO
-> octadec-9E-ene-1,18-diol (atypical) 1 1 OCCCCCCCC/C=C/CCCCCCCCO
-> OHCH2CH2OCH2CHNH2 (atypical) 1 1 NCCOCCO
-> olean-11,13(18)-dien-3α-ol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-11,13(18)-dien-3β,16α,23,28,30-pentol (atypical) 1 1 C[C@]1(CO)CC[C@@]2(CO)C(C1)=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)(C)CO
-> olean-11,13(18)-dien-3β,22β-diol-30-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-11,13(18)-dien-3β,23,28-triol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-11-en-3β,13α,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@@]4(O)[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-11-en-3β,22β,24-triol-30-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-11-en-3β,22β-diol-30-oic acid (atypical) 1 1 C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-27-al-28-oic acid (atypical) 1 1 CC1(CC[C@@]2(CC[C@@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@@H]5CC[C@]43C)C)O)C)C=O)C(O)=O)C
-> olean-12-en-28-oic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid (atypical) 1 1 [H][C@]12[C@@](C(O)=O)(CO)[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC2
-> olean-12-en-3α,23-diol-28,29-dioic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,11,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[CH](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,11α,16β,28-tetrol (atypical) 1 1 C[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,11α,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,16α,21β,22α,24,28-hexol (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4(CO)[C@@H](O)[C@@H]5O
-> olean-12-en-3β,16α,21β,22α,28-pentol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,18α,22β-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5(O)CC(C)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,22α,24,29-tetrol (atypical) 1 1 C[C@@]5(CO)C[C@H](O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@]23C)C4C5
-> olean-12-en-3β,22α,28-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,24-diol-30-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-12-en-3β,6β,16α,28-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H]
-> olean-12-en-3β-ol-27,28-dioic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C(=O)O)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> olean-13(18)en-3β-ol-28-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CCC4=C5CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-18-en-3β,11α,16β,23,28-pentol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])C5=CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-3β,12α-diol-28,13β-olide (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@@]45[C@]6([H])CC(C)(C)CC[C@@](C(O5)=O)6CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> olean-9(11),12-dien-3α-ol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)C3=CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]
-> oleandolide (atypical) 1 1 C[C@H]2C[C@@]1(CO1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O
-> oleyl alcohol (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCO
-> oligo or polysaccharide side-branch (atypical) 1 0
-> oligoglucan (atypical) 1 0
-> ophioglonin (atypical) 1 1 C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O
-> orbiocrellin A aglycon (atypical) 1 1 OC1=CC=C(C2=CN(O)C(C(C3C(C)CCC(C)O3)=C2O)=O)C=C1
-> osladin aglycon (atypical) 1 1 C[C@H]([C@H](O)O1)CC[C@@H]1[C@@H](C)[C@H]2CC[C@@]3([H])[C@]4([H])CC([C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=O
-> osmundalactone (atypical) 1 1 O[C@H](C=C1)[C@H](C)OC1=O
-> osthenol (atypical) 1 1 C/C(C)=C\CC1=C(C=CC(C=C2)=C1OC2=O)O
-> other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain (atypical) 1 0
-> outer core (ID 40642, ID 40647) (atypical) 1 0
-> oxidized xylose deuterated derivative (atypical) 1 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO
-> oxophytodienoic acid (atypical) 1 1 CCC/C=C\CC1C(C=CC1=O)CCCCCCCC(O)=O
-> oxymarmesin (atypical) 1 1 O=C1OC2=CC3=C(C[C@@H](C(O)(C)CO)O3)C=C2C=C1
-> O{1}C{2}CO (atypical) 1 0
-> p-anisic acid (atypical) 1 1 COC1=CC=C(C(O)=O)C=C1
-> p-coumaric alchohol (atypical) 1 1 OC/C=C/c1ccc(O)cc1
-> p-menth-2-ene-1,6-diol (atypical) 1 1 CC1(O)C=CC(C(C)C)CC1O
-> pachygenol (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(CO)CC[C@H](O)C4)[C@@]1(O)CCC2C5=CC(OC5)=O
-> passifloric acid (atypical) 1 0
-> peaoniflorigenin (atypical) 1 1 C[C@]12C[C@]3(O)[C@@H]4C[C@@]1(O)[C@]4(COC(C5=CC=CC=C5)=O)[C@@H](O3)O2
-> pectolinarigenin (atypical) 1 1 O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1C(O)=C(OC)C(O)=C3
-> peniciside aglycon (atypical) 1 1 CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H]4[C@]1(C)CC[C@]5(C)[C@H]/3CC[C@H]2[C@](C)(C)[C@@H](O)[C@H](O)C[C@]2(C)C3=C\C[C@@]45C
-> penostatin F (atypical) 1 1 [H][C@@]12C(C[C@H](O)C2)=C[C@@](O)([C@H](CCCCCCC)/C=C\C(C)=C/[C@]31[H])C3=O
-> penostatin I (atypical) 1 1 [H][C@]12C(C[C@H](O)C2)=C[C@](O)([C@@H](CCCCCCC)/C=C\C(C)=C/[C@@]31[H])C3=O
-> pentadecan-7-ol (atypical) 1 1 CCCCCCCCC(O)CCCCCC
-> peruvianoside A aglycon (atypical) 1 1 C[C@@H]([C@@]1(O)[C@@H](O[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5C(C)([C@H](CC[C@]45C)O)C)C)[C@H]2/C=C(C)/C(OC)=O
-> peruvianoside B aglycon (atypical) 1 1 C[C@@H]([C@@]1(O)[C@@H](O[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5[C@](C)([C@H](CC[C@]45C)O)CO)C)[C@H]2/C=C(C)/C(OC)=O
-> peruvianursenol C (atypical) 1 1 C[C@@H]1CC[C@]2(C)CC[C@]3(C)C([C@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)C5(C)C
-> pestalotioquinoside A aglycon (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C
-> pestalotioquinoside B aglycon (atypical) 1 1 C/C(C(O)=O)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C
-> pestalotioquinoside C aglycon (atypical) 1 1 C/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C
-> petranol (atypical) 1 0
-> petunioside A aglycon (atypical) 1 1 CSC(=O)C(O)C67O[C@@H]([C@@H](C)C1CCC2C5C(CC[C@]12C)[C@@]3(C)CC[C@H](O)C[C@]3(O)[C@@H]4O[C@H]45)C[C@@](C)(O6)C(C)(C)O7
-> petunioside C aglycon (atypical) 1 1 C[C@H]([C@H](O)C[C@@](C)(O)C(C)(C)O)C1CCC2C5/C(=C\C[C@]12C)C(C)C3(CCC(=O)O3)[C@H]4O[C@@H]45
-> phase I O side chain (atypical) 1 0
-> phaseoside IV aglycon (atypical) 1 1 C[C@@]5(C)CC(=O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5
-> phenolphtiocerol (atypical) 1 1 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1
-> phenylacetate (atypical) 1 0
-> phenylethane-4,7,8-triol (atypical) 1 1 OCC(O)C1=CC=C(O)C=C1
-> phlomurin aglycon (atypical) 1 0
-> phlomuroside aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@@]12[C@@](C[C@@H](O)CC2(C)C)(C)O1
-> phloretinC3 (atypical) 1 0
-> phloroacetophenone (atypical) 1 1 CC(=O)c1c(O)cc(O)cc1O
-> phlorobutyrophenone (atypical) 1 1 CCCC(=O)c1c(O)cc(O)cc1O
-> phloroglucin (atypical) 1 0
-> picrocrocin aglycon (atypical) 1 1 O=CC1=C(C)CC(O)CC1(C)C
-> pierisformoside B aglycon (atypical) 1 1 C[C@@]1(O)C[C@@]23CC[C@@]4(O)[C@@H](C([C@@H]2CC[C@@H]1C3)=C)C[C@H](O)C4(C)C
-> pierisformoside C aglycon (atypical) 1 1 C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2C(C4=C(C(C)(C)[C@@H](O)C4)C=C3)=C
-> pinicolic acid C (atypical) 1 1 C=C(C)[C@@H]3CC/C1=C(CC[C@]2(C)[C@@H]([C@@H](CC/C=C(C)/C)C(=O)O)CC[C@@]12C)\[C@@]3(C)CCC(=O)O
-> pityriacitrin D aglycon (atypical) 1 1 O=C(C1=CC2=C(C(C(C3=CNC4=C3C=CC=C4)=O)=N1)NC5=C2C=CC=C5)O
-> plantasioside aglycon (atypical) 1 0
-> platanoside (atypical) 1 0
-> plumieride aglycon (atypical) 1 1 C[C@H](O)C1=C[C@]2(OC1=O)C=C[C@H]3[C@@H]2[C@H](O)OC=C3C(O)=O
-> podorhizol (atypical) 1 1 COC1=CC([C@@H](O)[C@@H]2[C@@H](CC3=CC4=C(OCO4)C=C3)COC2=O)=CC(OC)=C1OC
-> polymyxin B1 (atypical) 1 1 CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
-> polysaccharide (ID 26986, ID 26987, or ID 26988) (atypical) 1 0
-> polysaccharide (IDs 224313, 124320, 124314) (atypical) 1 0
-> poriferasterol (atypical) 1 1 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
-> porphyra-334 (atypical) 1 1 CC(O)C(N/C1=C(O)/C(=N/CC(=O)O)CC(O)(CO)C1)C(=O)O
-> precarthamin aglycon (atypical) 1 1 OC(C(O)C(O)=C1C(C2=C(O)C(O)C(O)=C(C(/C=C/C3=CC=C(O)C=C3)=O)C2=O)C(O)=O)=C(C(/C=C/C4=CC=C(O)C=C4)=O)C1=O
-> pregn-5-en-3β,16β-diol-20-one (atypical) 1 1 CC([C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> pregn-5-en-3β,17α,20α-triol (atypical) 1 1 C[C@H](O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> pregn-5-en-3β,20β-diol (atypical) 1 1 C[C@@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> pregn-5-ene-3β,14β-dihydroxy-7,20-dione (atypical) 1 1 O[C@H](C1)CCC2(C)C1=CC(C3C2CCC4(C)[C@]3(O)CC[C@H]4C(C)=O)=O
-> pregn-6-ene-3,5,8,12,14,17,20-heptol (atypical) 1 1 CC(O)[C@]3(O)CC[C@]4(O)[C@]2(O)/C=C\[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C
-> pridentigenin E (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4C[C@@](C)(CO)CC5)C1(C)C
-> product of alkaline degradation of the aDGalp(1-3) (atypical) 1 0
-> progoitrin aglycon (atypical) 1 0
-> propane-1,1,2,3-tetraol (atypical) 1 1 OCC(O)C(O)O
-> propane-1,3-diol (atypical) 1 1 OCCCO
-> propane-2,2-diol (atypical) 1 1 CC(C)(O)O
-> protein (Asp-VSG) (atypical) 1 0
-> protein (eGPI-mucin) (atypical) 1 0
-> protein CSP, MSP-1 to MSP-10 (atypical) 1 0
-> protein MSP-1 and MSP-2 (atypical) 1 0
-> protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn (atypical) 1 0
-> protein of sVSG (atypical) 1 0
-> prototimosaponin AIII aglycon (atypical) 1 0
-> pseudoaglycon 1 (NAc-pAG-Ub,Lb) (atypical) 1 1 O=C(C(C)C(O)/C=C/CC(O)C1CCC(C)C(CC2(O)C(O)C(O)CC3O2)O1)OC(CC(CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)O)O)C(/C=C/C=C/C(O)C(C)C(O)CC(O)CC(O)C3C)C
-> pseudobaptigenin (atypical) 1 0
-> pseudoprototimosaponin AIII aglycon (atypical) 1 0
-> ptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@H](C)C(=O)[C@@H]1[C@](C)(O)C23CC3
-> pteridanone (atypical) 1 1 [H][C@@]13CC(C)(C)C(=O)[C@]1([H])[C@@]/2(C)CCC2=C(CO)\[C@H]3O
-> pterocarposide aglycon (atypical) 1 1 OC(C=C1)=CC(OC/2=O)=C1C2=C\C3=CC=C(O)C=C3
-> pulchelloside I aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@H](O)OC=C(C(OC)=O)[C@@]2(O)[C@H](O)[C@@H]1O
-> pumiloside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c(=O)c4CN3C(=O)C2=CO[C@H]1O
-> puniceusine O aglycon (atypical) 1 1 CC1=C(O)C(C=NC=C2)=C2C=C1OC
-> pyridin-1-ium-3-carboxamide (atypical) 1 1 NC(=O)c1ccc[nH+]c1
-> pyridoxamine (atypical) 1 1 CC1=NC=C(C(=C1O)CN)CO
-> quadranoside I aglycon (atypical) 1 1 CC([C@@H]1CC[C@@]2(C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C
-> quadranoside V aglycon (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> quadranoside VI aglycon (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1
-> quadranoside VII aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@@H](C)C5=C
-> quadranoside VIII aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@@H](C)C5=C
-> quadranoside X aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CCC4=C5[C@](CC[C@]43C)(C(O)=O)CCC(C)(C)C5
-> quercitrin (atypical) 1 0
-> questinol (atypical) 1 1 COC1=CC(O)=CC(C(C2=C3C(O)=CC(CO)=C2)=O)=C1C3=O
-> R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2
-> R-2-dihydroxypropanol (reduced R-lactic acid) (atypical) 1 1 OC[C@H](O)C
-> raffinose aldehyde in hydrate form (atypical) 1 1 OC(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
-> randiasaponin I aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@](C)(O)C(CC5)=C
-> reduced lumazine (atypical) 1 2 ; OCC(N=C1C(N2)=O)CNC1=NC2=O
-> regiolone (atypical) 1 1 O=C1CC[C@@H](O)c2cccc(O)c12
-> rehmannioside D (atypical) 1 0
-> repeat unit of EPS (ID 12344) (atypical) 1 0
-> repeating unit LTA (ID 28606, ID 28607) (atypical) 1 0
-> repeating unit of LTA (ID 29517) (atypical) 1 0
-> repeating unit of LTA (ID 29520) (atypical) 1 0
-> repeating units of teichoic acid (IDs 12356-12359) (atypical) 1 0
-> repeating units of teichoic acid (IDs 12361-12363) (atypical) 1 0
-> repeating units of the lipoteichoic acid (ID 29183, ID 29517) (atypical) 1 0
-> repeating units of the lipoteichoic acid (ID 29519, ID 29520 (atypical) 1 0
-> reptoside aglycon (atypical) 1 1 CC1C[C@](C)(O)C2[C@H](O)O/C=C\[C@@]12O
-> resorcinoside V aglycon (atypical) 1 1 CC[C@@H]([C@@H](CCCCCCC/C=C/C=C/CCC1=C(CC2=C(C=C(OC2=O)C)O)C(O)=CC(O)=C1)O)C
-> resveratrolC4 (atypical) 1 0
-> Rh4 aglycon (atypical) 1 1 C/C(C)=C\C\C=C(C)\C3CC[C@@]4(C)C2C[C@H](O)C1C(CC[C@H](O)[C@]1(C)C)C2C[C@@H](O)C34
-> rishitin (atypical) 1 1 C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@H](C(C)=C)CC2
-> rocaglaol (atypical) 1 1 COC1=CC=C([C@]23[C@H](C4=CC=CC=C4)C[C@@H](O)[C@@]2(O)C5=C(C=C(OC)C=C5OC)O3)C=C1
-> romurtide (atypical) 1 1 CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H]([OH])[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O
-> roselipin aglycon (atypical) 1 1 CCC(CC(CC(C(O)C(/C=C(C(O)C(/C=C(C(O)C(/C=C(C(O)=O)\C)C)\C)C)\C)C)C)C)C
-> rotundiogenin B (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C1(C)C
-> rotungenic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C
-> rubiginone A2 (atypical) 1 1 C[C@H]4CC(=O)c2c(ccc3c(=O)c1c(O)cccc1c(=O)c23)[C@@H]4O
-> S-nitroso (atypical) 1 1 SN=O
-> S-perillic acid (atypical) 1 1 CC([C@@H](CC1)CC=C1C(O)=O)=C
-> S39163/F–I aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)(C)c1oc(=O)cc(O)c1)C)O
-> Saccharomyces glycoprotein (atypical) 1 0
-> saikogenin A (atypical) 1 1 C[C@@]12C[C@@H]([C@]3(CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@@H]([C@@]5(C)CO)O)[H])[H])O
-> saikogenin C_2 (atypical) 1 0
-> salicortin aglycon (atypical) 1 1 O=C1CC/C=C\C1(O)C(=O)OCc2ccccc2O
-> samogenin (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6)O2
-> sandosapogenol (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(C=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4CC(C)(C)C[C@H]5O
-> sandrosaponin III aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@@](C)(C(O)=O)CC6)[C@@]1(CO)C
-> sandrosaponin IV aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@@](CO)(C(O)=O)CC6)[C@@]1(CO)C
-> sandrosaponin VI aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@](C)(CO)CC[C@]5(CO)[C@H](O)C[C@]43C)[C@@]1(CO)C
-> sandrosaponin VIII aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@@](CO)(C(O)=O)CC[C@]5(C)[C@H](O)C[C@]43C)[C@@]1(CO)C
-> sapindoside B aglycon (atypical) 1 0
-> sarauricilarin (atypical) 1 0
-> saroside aglycone (atypical) 1 1 Cc1cc(O)c2c(c1)[C@H](O)c1cc(O)cc(O)c1C2=O
-> schidigeragenin B (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)=O
-> schidigerasaponin E1 aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)=O
-> schismoside aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@H](O)[C@H](O)[C@]2(O)C)OC
-> schizonepetoside D aglycon (atypical) 1 1 C=C(CO)[C@H]1CC[C@H](C)CC1=O
-> schizonepetoside E aglycon (atypical) 1 1 C[C@H]1CC[C@H](C(C)(O)CO)C(=O)C1
-> scillirosidin (atypical) 1 1 CC(=O)O[C@@H]4C[C@]3(O)[C@H](CC[C@]2(C)[C@@H](c1ccc(=O)oc1)CC[C@@]23O)[C@@]5(C)CC[C@H](O)C=C45
-> scirpenol (atypical) 1 1 C/C2=C/[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]1(CO)CC2)[C@@]34CO4
-> scorzoside aglycon (atypical) 1 1 C[C@H]1[C@@H]2C[C@@H](O)C([C@@H]3CCC([C@@H]3[C@H]2OC1=O)=C)=C
-> scyllo-quercitol (1-deoxy-scyllo-inositol) (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]1O
-> secologanic acid aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2CC(O)OC(C2=CO[C@H]1O)=O
-> secologanin aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC=O)OC
-> sennidin A (atypical) 1 1 OC1=CC=CC2=C1C(C3=C(C=C(C(O)=O)C=C3O)[C@@H]2[C@@H]4C5=C(C(C6=C4C=C(C(O)=O)C=C6O)=O)C(O)=CC=C5)=O
-> sennidin B (atypical) 1 1 OC1=CC=CC2=C1C(C3=C(C=C(C(O)=O)C=C3O)[C@@H]2[C@H]4C5=C(C(C6=C4C=C(C(O)=O)C=C6O)=O)C(O)=CC=C5)=O
-> sescandelin B (atypical) 1 1 CC1=C(CO)C2=C(C(O1)=O)C(O)=CC(O)=C2
-> shanzhside (atypical) 1 0
-> sibiricogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> sickingine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C5=CC=CC=C5N4)C[C@@H](C(O)=O)N3CC2=CO[C@H]1O
-> sinapic acid (atypical) 1 1 COc1cc(/C=C/C(=O)O)cc(OC)c1O
-> sitakisogenin3 (atypical) 1 0
-> < untitled 44 > (atypical) 1 1 C/C(=C/CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
-> < untitled 45 > (atypical) 1 1 C/C(=C/CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)\CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
-> < untitled 46 > (atypical) 1 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\C(O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O
-> < untitled 47 > (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO
-> < untitled 48 > (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O
-> < untitled 49 > (atypical) 1 1 C/C=C(C)/C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1cc(O)c(O)c(O)n1
-> < untitled 50 > (atypical) 1 1 C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]3CCC4C2[C@H](O)C/C1=C/C(=O)CC[C@]1(C)C2CC[C@]34C
-> < untitled 51 > (atypical) 1 1 C=C1O[C@H](CC)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@H]1C
-> < untitled 52 > (atypical) 1 1 C=C1O[C@H]([C@@H](C)O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@H]1C
-> < untitled 53 > (atypical) 1 1 C=Cc1cc(OC)c2c(c1)c(=O)oc4c2cc(OC)c3c(O)ccc(O)c34
-> < untitled 54 > (atypical) 1 1 CC(C(N)C(=O)O)C(O)c1cc(Br)c(O)c(Br)n1
-> < untitled 55 > (atypical) 1 1 CC(C(N)C(=O)O)C(O)c1ccc(O)c(Br)n1
-> < untitled 56 > (atypical) 1 1 CC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]9C(=O)N[C@H](c1ccc(O)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C[C@@H]4C/N=C(N)\N4)C(=O)N[C@@H](c5ccc(O)cc5)C(=O)N[C@H](CO)C(=O)N[C@@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)NCC(=O)N[C@@H](C[C@@H]7C/N=C(N)\N7)C(=O)N[C@H](C)C(=O)N[C@@H](c8ccc(O)cc8)C(=O)O[C@@H]9C
-> < untitled 57 > (atypical) 1 1 CC1(C)OC(=O)[C@]23CC[C@H]1[C@@H]2CC[C@]6(C)[C@@H]3CC[C@@H]5[C@@]4(C)CC[C@H](O)[C@@](C)(C)[C@@H]4CC[C@]56C
-> < untitled 58 > (atypical) 1 1 CC1=C(C(C)(C[C@@H](C1)O)C)CCC(O)C
-> < untitled 59 > (atypical) 1 1 CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=N[C@@H](C3=NC(C(NCCCC/N=C(N)/N)=O)=CS3)CS2)=O)[C@H](O)C)=O)C)C)=O)[C@@H](O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N
-> < untitled 60 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)NC(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4
-> < untitled 61 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)NC(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4
-> < untitled 62 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)NC(C(=O)NCCc3nc(c2nc(C(=O)NCCC[S+](C)C)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4
-> < untitled 63 > (atypical) 1 1 Cc1cc(=O)[nH]c2c(O)c3c(cc12)c(C)cc(=O)n3C
-> < untitled 64 > (atypical) 1 1 CC1COC(C(O)CO)O1
-> < untitled 65 > (atypical) 1 1 CC2(O)CC(=O)[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O)cccc3c4=O
-> < untitled 66 > (atypical) 1 1 CC3(C)O[C@H]2OC(CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3
-> < untitled 67 > (atypical) 1 1 CC4(O)C(=O)c3c(O)c2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 68 > (atypical) 1 1 CC4(O)C(=O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 69 > (atypical) 1 1 CC4(O)C(O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 70 > (atypical) 1 1 Cc4cc(O)c3c(ccc2c(=O)c1c(O)cccc1c(=O)c23)c4
-> < untitled 71 > (atypical) 1 1 CCC(CC(/C=C([C@H](O)[C@H](/C=C([C@@H](O)[C@H](/C=C([C@H](O)[C@H](/C=C(C(O)=O)\C)C)\C)C)\C)C)\C)C)C
-> < untitled 72 > (atypical) 1 1 CCC1/C=C(C)/C(O)C/C=C\C=C(CO)\C(=O)OC(C(C)O)C/C=C(C)/C=C(C)/C1O
-> < untitled 73 > (atypical) 1 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3[C@H]4O
-> < untitled 74 > (atypical) 1 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3[C@H]4O
-> < untitled 75 > (atypical) 1 1 CCC4(O)C[C@H](O)c3cc2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3[C@H]4O
-> < untitled 76 > (atypical) 1 1 CCCCCCCCC/C=C/CCCC(O)C(O)C(N)CO
-> < untitled 77 > (atypical) 1 1 CCCCCCCCC/C=C\CCCC(O)C(O)C(N)CO
-> < untitled 78 > (atypical) 1 1 CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
-> < untitled 79 > (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(C)/C(=O)O
-> < untitled 80 > (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CC
-> < untitled 81 > (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CCF
-> < untitled 82 > (atypical) 1 1 CCCCCCCCCCCCCO
-> < untitled 83 > (atypical) 1 1 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC[C@@H]4[C@]3(C)CC[C@H](O)C4)C
-> < untitled 84 > (atypical) 1 1 CC[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1C[C@H](C)/C=C/C=C(C)\c2cc(O)c4c(c2)oc3ccc(CC[C@@H](C)CO)c(O)c34
-> < untitled 85 > (atypical) 1 1 CC[C@H]1/C=C(C)\[C@@H](O)C/C=C/C=C(CO)\C(=O)O[C@H]([C@@H](C)O)C/C=C(C)\C=C(C)/[C@@H]1O
-> < untitled 86 > (atypical) 1 1 CC[C@H]1CCC[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(O1)=O)=O
-> < untitled 87 > (atypical) 1 1 CC[C@H]1CCC[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(O1)=O)=O
-> < untitled 88 > (atypical) 1 1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
-> < untitled 89 > (atypical) 1 1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O
-> < untitled 90 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1C(N)=O
-> < untitled 91 > (atypical) 1 1 COC(OC)[C@]5(O)O[C@H]4[C@@H](O)c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@@]4(O)[C@]5(O)CO
-> < untitled 92 > (atypical) 1 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@@H]4O5)[C@@]6(O)Cn8cnc7nc(N)[nH]c(=O)c78
-> < untitled 93 > (atypical) 1 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@H]4O5)[C@@]6(O)CO
-> < untitled 94 > (atypical) 1 1 COc1cccc4c1C(=O)c3ccc2cc(C)cc(O)c2c3C4O
-> < untitled 95 > (atypical) 1 1 COc3cc(C)cc4c(=O)oc2c(cc(OC)c1c(O)ccc(O)c12)c34
-> < untitled 96 > (atypical) 1 1 COc3cc(CO)cc4c(=O)oc2c(cc(OC)c1c(O)ccc(O)c12)c34
-> < untitled 97 > (atypical) 1 1 COc3cc2c(oc(=O)c1cc([C@H](C)O)cc(OC)c12)c4c(O)ccc(O)c34
-> < untitled 98 > (atypical) 1 1 COc3cccc4c(=O)c2c(ccc1cc(C)cc(O)c12)c(=O)c34
-> < untitled 99 > (atypical) 1 1 COc3cccc4c(=O)c2c(ccc1cc(C)c(O)c(O)c12)c(=O)c34
-> < untitled 100 > (atypical) 1 1 CS/C3=C/c2c(c(=O)c1cccc(O)c1c2=O)[C@@]4(O)C(=O)/C=C(C)\C[C@@]34O
-> < untitled 101 > (atypical) 1 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)C[C@@H](O)[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)CCC(C(C)C)=O
-> < untitled 102 > (atypical) 1 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C
-> < untitled 103 > (atypical) 1 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O
-> < untitled 104 > (atypical) 1 1 C[C@@H]2C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]3O[C@](O)(C[C@@H](O)C[C@H]1O[C@H]1/C=C/C(=O)O2)C[C@H](O)[C@H]3C(=O)O
-> < untitled 105 > (atypical) 1 1 C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C
-> < untitled 106 > (atypical) 1 1 C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C
-> < untitled 107 > (atypical) 1 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
-> < untitled 108 > (atypical) 1 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
-> < untitled 109 > (atypical) 1 1 C[C@H]1CC[C@@H]([C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3
-> < untitled 110 > (atypical) 1 1 CC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1
-> < untitled 111 > (atypical) 1 1 C[C@]2(O)CC(=O)[C@@]1(O)c4c(/C=C\[C@@]1(O)C2)c(=O)c3c(O)cccc3c4=O
-> < untitled 112 > (atypical) 1 1 N#CCc3cc(Cl)c2/C=C\1/C=C\[C@H](O)[C@]1(O)c2c3
-> < untitled 113 > (atypical) 1 1 NC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO
-> < untitled 114 > (atypical) 1 1 O1C(CO)COC1C(O)CO
-> < untitled 115 > (atypical) 1 1 O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO
-> < untitled 116 > (atypical) 1 1 O=c(c(c1ccccc1O)co2)c3c2ccc(O)c3O
-> < untitled 117 > (atypical) 1 1 O=C(O)C(CCC/N=C/2CC(O)(CO)C/C(NCCCC(N/C1=C(O)/C(=O)CC(O)(CO)C1)C(=O)O)=C2/O)N/C3=C(O)/C(=O)CC(O)(CO)C3
-> < untitled 118 > (atypical) 1 1 O=C(O)C(O)C(O)O
-> < untitled 119 > (atypical) 1 1 O=C(O)[C@@](O)(O)C(O)O
-> < untitled 120 > (atypical) 1 1 O=C1C(O)=C(C(C)O1)O
-> < untitled 121 > (atypical) 1 1 O=C1CC(C2=CC=C(O)C(O)=C2)OC3=C1C(O)=CC(O)=C3
-> < untitled 122 > (atypical) 1 1 O=c2c(c1ccccc1O)coc3ccc(O)c(O)c23
-> < untitled 123 > (atypical) 1 1 O=C(C1=CO[C@H](O)[C@@]2([H])[C@]1([H])C(C[C@@H]2C)=O)O
-> < untitled 124 > (atypical) 1 1 OCC(NC([C@H]([C@H]1O)O)=O)[C@@H]1O
-> < untitled 125 > (atypical) 1 1 OCC(NC([C@H]([C@H]1O)O)=O)[C@@H]1O
-> < untitled 126 > (atypical) 1 1 OCC(SC[C@H]([C@H]1O)O)[C@@H]1O
-> < untitled 127 > (atypical) 1 1 OCC(SC[C@H]([C@H]1O)O)[C@@H]1O
-> < untitled 128 > (atypical) 1 1 O[C@@]1(C(O)=O)C[C@@H](O)[C@@H](O)[C@@H](O)C1
-> < untitled 129 > (atypical) 1 1 O[C@H]1[C](O)[C@H](C[C@H]([C]1O)N)N
-> < untitled 130 > (atypical) 1 1 OS(O)=O
-> < untitled 131 > (atypical) 1 1 OC1(C(C)=O)C=CCO1
-> < untitled 132 > (atypical) 1 1 OC1=CC(/C=C/C(O)=O)=CC(OC)=C1
-> < untitled 133 > (atypical) 1 1 OC1=C(O)C=C(C2=CC(C3=CC(O)=C(O)C=C3O2)=O)C(O)=C1
-> < untitled 134 > (atypical) 1 1 O[C@H]1C[C@@](C)(O)[C@H](C(O)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12
-> < untitled 135 > (atypical) 1 1 C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O
-> < untitled 136 > (atypical) 1 1 OC1C(CO)OC(CO)OC1
-> < untitled 137 > (atypical) 1 1 OC(CO)C1OC(CO)CO1
-> sodium 4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate (atypical) 1 1 O=C1OC(CO)/C(O[Na])=C1/O
-> sodium 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oate (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C([O-])=O
-> solamargine aglycon (atypical) 1 1 CC1CC[C@@]6(NC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> solasod-5-en-3β,12β,27-triol (atypical) 1 1 [H][C@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H](CO)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2
-> solasod-5-en-3β,12β-diol (atypical) 1 1 [H][C@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H](C)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2
-> sordarin D aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C(C)\C
-> sordarin F aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C\CC
-> sorigenin (atypical) 1 1 O=C1OCC2=C1C(O)=C3C(O)=CC(O)=CC3=C2
-> spathodic acid (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C
-> spinonin aglycon (atypical) 1 1 OC1=CC=C(C(O)=C1)C2=CC([C@H](O2)CC3=CC=C(C=C3)O)=O
-> spirost-5-en-1β,3β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> spirost-5-en-3β,14-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)CC4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> spirost-5-en-3β-ol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]
-> spirosta-5,20-diene-3β-ol (atypical) 1 1 C=C5C4C(CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)O[C@]56CC[C@@H](C)CO6
-> spirosta-5,25(27)-diene-1β,2α,3β,12β-tetrol (atypical) 1 1 C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)[C@@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C
-> sporulositol A aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
-> sporulositol B aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2
-> sporulositol C aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
-> sporulositol D aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@H]2O
-> stachlic acid A (atypical) 1 1 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)CO
-> stachyboside A aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@](CC[C@@H](O)C2(C)C)(C)[C@@]13CC4=C(O)C=C(CO)C(C=O)=C4O3
-> stachyboside B aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@](C[C@@H](O)[C@@H](O)C2(C)C)(C)[C@@]13CC4=C(O)C=C(CO)C(C=O)=C4O3
-> steroid 1 (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C
-> stesakine (atypical) 1 1 CN1CCC2=CC3=C(OCO3)C4=C2[C@H]1CC5=C4C=CC(O)=C5OC
-> stigma-5-ene-3β-ol (atypical) 1 1 CC[C@H](CC[C@@H](C)[C@H]3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C
-> stigmast-22-en-3β-ol (atypical) 1 1 CC[C@@H](C(C)C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> stigmast-5-en-3,29-diol (atypical) 1 1 CC1(C2C(C)CCC(CCO)C(C)C)C(CC2)C(CC=C3C4(C)CCC(O)C3)C4CC1
-> stigmast-7-en-3β-ol (atypical) 1 1 CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> stigmasta-5,24(28)-diene-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C
-> stigmasta-7,22,25-trien-3β-ol (atypical) 1 1 CC[C@@H](C(C)=C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
-> stilbene-2,3,4',5-tetrol (atypical) 1 1 OC1=CC(/C=C/C2=CC=C(O)C=C2)=C(O)C(O)=C1
-> stilbericoside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@]([C@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1
-> strictomoside aglycon (atypical) 1 1 C=C1[C@@H](O)C[C@@]2(O)C1[C@H](O)OC=C2C(O)=O
-> stromemycin aglycon (atypical) 1 1 OC1=CC(O)=CC(CC/C=C/C=C/CCC)=C1C(OC2=CC(CC/C=C/C=C/CCC)=C(C(O)=O)C(O)=C2)=O
-> sulfocholine (atypical) 1 1 C[S+](C)CCO
-> sulfurenic acid (atypical) 1 1 CC(C(CC[C@@H](C(O)=O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2CC[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C
-> sulfurous acid (atypical) 1 1 O=S(O)O
-> sutherlandin (atypical) 1 0
-> taraxinic acid (atypical) 1 1 C/C1=C\[C@@H]2[C@H](C(C(O2)=O)=C)CC/C(C(O)=O)=C/CC1
-> teasterone (atypical) 1 1 C[C@H]([C@@H](O)[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)CC[C@H](O)C4)=O
-> teichoic acid (ID 12057) (atypical) 1 0
-> teichoic acid (ID 12445) (atypical) 1 0
-> teichoic acid (ID 12447) (atypical) 1 0
-> teichoic acid (ID 12449) (atypical) 1 0
-> teichoic acid (ID 12451) (atypical) 1 0
-> teichoic acid (ID 29142) (atypical) 1 0
-> teichoic acid (ID 29163, ID 29164) (atypical) 1 0
-> teichulosonic acid (ID 11774) (atypical) 1 0
-> teichulosonic acid (ID 11779) (atypical) 1 0
-> teichulosonic acid (ID 28628, ID 31082) (atypical) 1 0
-> telephenone C aglycon (atypical) 1 1 O=C(C1=C(O)C(O)=CC(O)=C1O)C2=CC(O)=CC=C2
-> tenellin (atypical) 1 1 O=C1C(C(/C=C/C(C)=C/[C@H](C)CC)=O)=C(O)C(C2=CC=C(O)C=C2)=CN1O
-> terezine L aglycon (atypical) 1 1 CC(C1=C(O)N=C(C(C2=CC=C(O)C=C2)=O)C(OC)=N1)C
-> tetrabromobisphenol A (atypical) 1 1 CC(C1=CC(Br)=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C
-> tetrachlorobisphenol A (atypical) 1 1 CC(C1=CC(Cl)=C(C(Cl)=C1)O)(C2=CC(Cl)=C(C(Cl)=C2)O)C
-> tetradecan-2-ol (atypical) 1 1 CCCCCCCCCCCCC(O)C
-> tetradecan-2S-ol (atypical) 1 1 CCCCCCCCCCCC[C@@H](O)C
-> tetradecane-1,14-diol (atypical) 1 1 OCCCCCCCCCCCCCCO
-> tetradecane-2,13-diol (atypical) 1 1 CC(O)CCCCCCCCCCC(O)C
-> tetraether lipid (C95H189O16P) (atypical) 1 1 OCC1OCC[C@H](C)CCCC2CCC([C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@H](CCC[C@@H](C)CCOCC(CO)OCC[C@H](C)CCCC3CCC([C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)C3)C)C2
-> tetrahydroxysilan (atypical) 1 1 O[Si](O)(O)O
-> teucardoside aglycon (atypical) 1 1 C/C1=C/C(=O)[C@]2(O)/C=C\O[C@@H](O)C12
-> thalicoside A2 aglycon (atypical) 1 1 C[C@H]([C@@H](O)C/C=C(C)\C)[C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)[C@]5(CO)C)C4
-> thaxtomin A (atypical) 1 1 CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]
-> thaxtomin B (atypical) 1 1 CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2))O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]
-> the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) (atypical) 1 0
-> thioacyl (atypical) 1 0
-> thregalose-lipid (atypical) 1 0
-> threo-coniferyl-pinoresinol derivative (atypical) 1 1 [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@H](O)C3=CC(OC)=C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC=C(O)C(OC)=C5)OC1
-> thunaloside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@](C[C@H](O)[C@@H]2CO)([H])C=CO1
-> tiglic alcohol (atypical) 1 1 C=C(C)CCO
-> tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] (atypical) 1 0
-> timosaponin E2 aglycon (atypical) 1 0
-> tinocordiside aglycon (atypical) 1 1 CC([C@@H]1[C@@H]([C@H](C(C)(O)C)CC2)C3[C@@]12C)=CC3=O
-> torachrysone (atypical) 1 0
-> torilolone (atypical) 1 1 C/C2=C/1C[C@H](C(C)(C)O)[C@H](C)C[C@H](C)C1CC2=O
-> tormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(C)C
-> tracherogenin (atypical) 1 1 COC1=C(OC)C=CC(C[C@@H]2COC([C@@]2(CC3=CC(OC)=C(O)C=C3)O)=O)=C1
-> trachyloban-19-oic acid (atypical) 1 1 C[C@@]12CCC[C@](C)(C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3
-> trans-linalool-3,6-oxide (atypical) 1 1 C[C@]1(CC[C@H](O1)C(C)(C)O)C=C
-> trans-linalool-3,7-oxide (atypical) 1 1 CC1(O[C@](CC[C@@H]1O)(C=C)C)C
-> trans-obacunoic acid (atypical) 1 0
-> trans-p-coumaric acid (atypical) 1 1 O=C(O)/C=C/c1ccc(O)cc1
-> trans-p-menthane-1,7,8-triol (atypical) 1 1 CC(C)(O)[C@H]1CC[C@](O)(CO)CC1
-> traxillagenin (atypical) 1 0
-> tribromobisphenol A (atypical) 1 1 CC(C1=CC=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C
-> trichaspside C aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@@H](CC(C)O)C[C@H](C)[C@H]1CC2
-> trichaspside D aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@H](CC(C)O)C[C@H](C)[C@H]1CC2
-> trichoacorside A aglycon (atypical) 1 1 OCC1=CC[C@]2(CC1)[C@@H](C(C)C)[C@@H](O)C[C@H]2C
-> trichobisabolin X (atypical) 1 1 CC(CCC(O)C(C)(O)C)[C@]1([H])CC[C@H](CO)C=C1
-> trichodin A (atypical) 1 1 C[C@@H]1C[C@@H]([C@@H]2C3=C(C(C4=CC=C(O)C=C4)=CNC3=O)O[C@H]([C@H]2C1)C)C
-> trichosordarin A aglycon (atypical) 1 1 O=C([C@]12[C@]3(CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H])[C@@H](O)[C@@]52[C@@H](C)C5)O
-> trifochalcanoloside I aglycon (atypical) 1 1 COC1=CC(O)=CC(O)=C1[C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2
-> trifochalcanoloside II aglycon (atypical) 1 1 COC1=C([C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2)C(O)=CC(O)=C1O
-> trifochalcanoloside III aglycon (atypical) 1 1 COC1=C(C(O)=CC(O)=C1O)[C@@H]([C@@H](O)[C@H](C2=CC=CC=C2)O)O
-> triglochinin aglycon (atypical) 1 1 O/C(C#N)=C(/C=C\C(O)=O)CC(O)=O
-> tuberonic acid (atypical) 1 1 O=C1CC[C@H](CC(O)=O)[C@@H]1C/C=C\CCO
-> tubocaposide B aglycon (atypical) 1 1 C[C@]1(O)C(=O)OC2C[C@@]1(C)CC2C6CCC5C4C/C=C\3C[C@@H](O)C[C@@H](O)[C@]3(C)C4CC[C@@]56C
-> uhdenoside aglycon (atypical) 1 1 O=C(O)/C1=C/O[C@@H](O)/C(=C\CO)C1CC(=O)OCCc2ccc(O)cc2
-> umbellic acid (atypical) 1 1 O=C(O)/C=C/C1=CC=C(O)C=C1O
-> umbilicaxanthone A (atypical) 1 1 COC1=CC(C/C=C(C)\C)=C(C2=C1OC3=C(C=C(C=C3O)O)C2=O)O
-> umbilicaxanthone B (atypical) 1 1 COC1=CC(C/C=C(C)\C)=C(C2=C1OC3=C(C(C/C=C(C)\C)=C(C=C3O)O)C2=O)O
-> undecane-1,11-diol (atypical) 1 1 OCCCCCCCCCCCO
-> undecaprenol) (atypical) 1 0
-> undefined tetrahydroxyflavon moiety (atypical) 1 0
-> undetermined structure of C15H22 aglycone (atypical) 1 0
-> unidentified C4H8N5 (atypical) 1 0
-> unidentified component (atypical) 1 0
-> unknown iridoid (atypical) 1 0
-> urdamycinone A aglycon (atypical) 1 1 O=C1C[C@](C)(O)C[C@]2(O)[C@@]1(O)C(C(C3=CC=CC(O)=C3C4=O)=O)=C4[C@H](O)C2
-> urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O (atypical) 1 0
-> uroterpenol (atypical) 1 1 C/C1=C/CC(C(C)(O)CO)CC1
-> vanillin (atypical) 1 1 COC1=C(C=CC(=C1)C=O)O
-> verbascosaponin A aglycon (atypical) 1 1 CC1(CCC2(O)CC[C@@]3(C([C@@H]2C1)=C[C@@H](OC)[C@@H]4[C@]5(CC[C@@H]([C@@](CO)([C@@H]5CC[C@]43C)C)O)C)C)C
-> verbascosaponin aglycon (atypical) 1 1 CC6(C)CCC45CC[C@@]3(C)[C@]2(C)CCC1[C@@](C)(CO)[C@@H](O)CC[C@]1(C)C2/C=C\C3(OC4)C5C6
-> verbenalin (atypical) 1 0
-> vernoniol A1 (atypical) 1 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3[C@@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O
-> vernoniol A3 (atypical) 1 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3C(=O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O
-> vernoniol A4 (atypical) 1 1 CC(O)C(C(C)C)(O)C1C=C([C@@H]2[C@H](O)C[C@@]3([H])C4=CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)C(O1)=O
-> vernoniol B1 (atypical) 1 1 CC(C)[C@@]6([C@H]5OC(=O)[C@H]([C@@H]4CC[C@H]3/C/2=C/C[C@H]1C[C@@H](O)CC[C@]1(C)C2=C\C[C@@]34C)[C@H]5O)O[C@H]6C
-> vernoniol B2 (atypical) 1 1 CC(C)[C@]([C@@]1(C)OC)(O)[C@@H]2[C@H](O1)[C@@H]([C@@H]3[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)[C@@H](O2)O
-> versicolorin B (atypical) 1 1 C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
-> vespertiline (atypical) 1 1 C[C@@H]4C(=O)OC5CC3C2C/C=C\1CC(O)CC[C@]1(C)C2CC[C@]3(C)C45
-> vibo-quercitol (1-deoxy-myo-inositol) (atypical) 1 1 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1
-> viburtinoside I aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@]2(O)C)([H])C(CO)=CO1)=O
-> virescenoside R1 aglycon (atypical) 1 1 C[C@]1(C=C)CC[C@H]2C(C=C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C)=C1
-> virescenoside R3 aglycon (atypical) 1 1 C[C@]1(C=C)CC[C@@]2(C)C(C1)=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C
-> virescenoside R4 aglycon (atypical) 1 0
-> virescenoside Z10 aglycon (atypical) 1 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO
-> virescenoside Z16 aglycon (atypical) 1 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)C(=O)CC[C@]12C)C3
-> virescenoside Z6 aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](CO)(C)C1C[C@@H](O)C3=C[C@](C=C)(C)CCC32
-> virescenoside Z7 aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(C=C3C2CC[C@@]([C@@H](O)CCl)(C)C3)O
-> virescenoside Z8 aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(O)=CC3=C[C@](C=C)(C)CCC32
-> virescenoside Z9 aglycon (atypical) 1 1 C=C[C@@]3(C)CC[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]1[C@@H](O)C(=O)[C@@]2(O)C3
-> viscidulin III (atypical) 1 1 O=C(C1=C(O)C=C(O)C(OC)=C1O2)C=C2C3=C(OC)C(O)=CC=C3O
-> volkenin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\[C@H](O)C1
-> vomilenine (atypical) 1 1 C/C=C1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@H](N3[C@@H]\1O)C2[C@H]6OC(C)=O
-> VSG-protein (atypical) 1 0
-> water elimination product of the aldehyde (atypical) 1 1 O=C/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1
-> wogonin (atypical) 1 1 O=C(C=C(C1=CC=CC=C1)O2)C3=C2C(OC)=C(O)C=C3O
-> xanthone (atypical) 1 1 O=C1C2=C(OC3=C(C(O)=CC(O)=C31)O)C=CC=C2
-> xanthorin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C(O)=C1
-> xylaphenoside A aglycon (atypical) 1 1 OC1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O
-> xylarioxide B aglycon (atypical) 1 1 C[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C)[C@H](O)C[C@]21[H])(O)CO
-> xylarioxide D aglycon (atypical) 1 1 C[C@@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@](C)(O)CC[C@]21[H])(O)CO
-> xylarioxide E aglycon (atypical) 1 1 C[C@H](C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> xylarioxide F aglycon (atypical) 1 1 C[C@H](C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C([C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> yayoisaponin B aglycon (atypical) 1 1 C[C@@H]1CCC6(OC1)OC5CC4C3C[C@@H](O)C2C[C@@H](O)C(=O)C[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C
-> YM-202204 aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)c1oc(=O)cc(O)c1)C)O
-> Z-4-hydroxy-3-hydroxymethyl-but-2-ene nitrile (atypical) 1 1 N#C/C=C(CO)/CO
-> zaluzanin C (atypical) 1 1 C=C1CC[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C
-> zeatinNglucoside (atypical) 1 0
-> zeatinOglucoside (atypical) 1 0
-> zeaxanthin (atypical) 1 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C[C@@H](O)CC1(C)C)/C=C/C=C(C)\C=C\C2=C(C)\C[C@@H](O)CC2(C)C
-> zinc proteinase GP63 (atypical) 1 0
-> zingeron (atypical) 1 1 COc1cc(CCC(C)=O)ccc1O
-> zizyphoiside A aglycon (atypical) 1 1 C=C(C)C(C)CC6O[C@]15C[C@]4(CO1)C(CCC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C)C5[C@@]6(C)O
-> α-5-amino-3,5-dideoxy-D-galacto-octulosonic acid (atypical) 1 1 N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)CO
-> α-D-5-deoxy-5-methylthio-xylofuranose (atypical) 1 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
-> α-homonojirimycin (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-> α-mangostin (atypical) 1 1 O=C1C2=C(C=C(O)C(C/C=C(C)/C)=C2O)OC3=CC(O)=C(OC)C(C/C=C(C)/C)=C31
-> α-zearalenol (atypical) 1 1 C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)O
-> β-deutziogenin (atypical) 1 1 C/C2=C/O[C@@H](O)C3[C@H]1O[C@H]1[C@@H](O)C23
-> β-estradiol (atypical) 1 1 C[C@]34CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC[C@@H]4O
-> β-linked O-chain (atypical) 1 0
-> β-zearalenol (atypical) 1 1 C[C@H]1CCC[C@H](CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)O
-> Δ16-neriagenin (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)C(C4=CC(OC4)=O)=CC[C@@H]3O)=O)C1
-> ω-hydroxyxanthorin (atypical) 1 1 OC1=CC(CO)=CC2=C1C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O
Suc nsu* 98 81 0220 1,4 *OCCCCO*/6=O/3=O succinic acid (HOOC-CH2-CH2-COOH)
-> Suc 98 81 adda 1 [C](=O)(O)[CH2][CH2][C](=O)(O)
SUG * sug 200 116 1 superclass: any monosaccharide
-> SUG 200 116 <ANY> 1
Sug sug 418 382 1,2 alias: any monosaccharide
-> anhKdo-ol (atypical) 29 0
-> Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C (atypical) 21 1 OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O)[C@@H](O)[C@@H]3O
-> 6-deoxy-3-hydroxy-arabino-hexose (atypical) 15 1 C[C@H]1O[C@@H](O)[C@@H](O)C(O)(O)[C@@H]1O
-> anhKdo (atypical) 9 0
-> 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranose (atypical) 8 5 OC1[C@H](N)C(N)=C[C@@H](C(O)=O)O1 ; NC1=C[C@@H](C(O)=O)OC(O)[C@H]1N ; N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@@H]1N ; N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@H]1N ; N[C@H]1C=C(C(O)=O)O[C@H](O)[C@@H]1N
-> LDmanHep/DDmanHep (atypical) 6 1 O[CH]1[C@H]([C@H]([C@@H]([C@@H](C(CO)O)O1)O)O)O
-> 2,6-dideoxy-4C-acetyl-α-L-xylo-hexose (quinovose B, trioxacarcinose B) (atypical) 5 1 CC(=O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@H]1O
-> 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 5 1 C[C@H]1O[C@@H](O)C[C@](C)(N(=O)=O)[C@H]1N
-> 4-amino-digitoxose (atypical) 5 1 C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1N
-> anhMan-ol (atypical) 5 0
-> bDRibf derivative (atypical) 5 1 C[As](=O)(C)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> α-L-cinerulose (atypical) 5 1 C[C@@H]1O[C@@H](O)[C@@H](O)CC1=O
-> (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose (atypical) 4 1 O[C@H]1[C@H]([C@H](C[C@](CO)(O)O1)O)N
-> 1-acetyl-2-methyl-2-imidazolino[5,4:3,2]-2,3-dideoxymannuronic acid (atypical) 4 1 O[C@@H]1[C@@H](C(O)=O)O[C@@H](O)[C@@H]2[C@H]1N=C(C)N2C(C)=O
-> 2,3,4-triamino-2,3,4-trideoxy-L-arabinose (atypical) 4 1 O[C@@H]1[C@H](N)[C@@H](N)[C@@H](N)CO1
-> 3,5-dideoxy-5-amino-D-glycero-D-galactulose (atypical) 4 1 O[C@@]1(O[C@H]([C@@H]([C@H](C1)O)N)[C@@H]([C@@H](CO)O)O)CO
-> 3-methyl-4-methylamino-4,6-dideoxy-D-gulose (atypical) 4 1 OC1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O
-> 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) (atypical) 4 1 O[C@@H]1[C@@H]([C@H]([C@]2([C@@H](C[C@H]([C@]([C@H]2O)(C)O)O)O1)O)O)O
-> 5-amino-10-keto-3,5,9,11-tetradeoxy-D-glycero-D-galacto-undec-2-ulosonic acid (atypical) 4 1 O=C(O)[C@@](O1)(O)C[C@H](O)[C@@H](N)[C@@H]1[C@H](O)[C@H](O)CC(C)=O
-> 5-deoxy-5-methylsulfanyl xylofuranose (atypical) 4 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
-> amycolose, 3C-α-aminoethyl-2,6-dideoxy-ribo-hexopyranose, 3C-α-aminoethyl-digitoxose (atypical) 4 1 CC(N)[C@]1(O)C[C@H](O)O[C@H](C)[C@H]1O
-> β-D-1-amino-1-deoxyribofuranose (atypical) 4 2 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose (atypical) 3 1 OC1[C@H](N)[C@@H](N)[C@@H](N)[C@@H](C)O1
-> 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 3 1 C[C@H]1O[C@@H](O)C[C@](C)(N)[C@H]1N
-> 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 3 1 OC(C([C@@H]1O[C@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO
-> 5-methylthio-xylose (atypical) 3 1 O[C@@H]1[C@@H]([C@H]([C@@H](CSC)O1)O)O
-> bDGulpN1N, 1,2-diamino-1,2-dideoxygulose (atypical) 3 1 N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1N
-> D-erythronic acid 1,4-lactone (atypical) 3 1 O=C1[C@H](O)[C@H](O)CO1
-> xylo-hexos-4-ulose derivative (atypical) 3 3 CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O)[C@@H](O)O[C@@H]4CO ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCCl ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCO
-> β-5-amino-3,5-dideoxy-D-galacto-octulosonic acid (atypical) 3 1 N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)CO
-> β-D-6-deoxy-4C-methyl-xylo-hexos-3-ulose (atypical) 3 1 C[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@@]1(C)O
-> (2-amino-2-carboxyethyl)thiolincosamide (atypical) 2 2 C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SC[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ; C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SC[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
-> 1-deoxy-amicetose (atypical) 2 2 C[C@@H](O1)[C@@H](O)CCC1 ; C[C@@H](O1)[C@@H](O)CCC1
-> 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose (atypical) 2 1 O[C@@H]1[C@@H]([C@H]([C@@]([C@@H](C)O1)([C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O
-> 2,3,6-trideoxy-3-amino-D-ribopyranose (atypical) 2 1 C[C@H]([C@H]([C@H]1N)O)OC(C1)O
-> 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid (atypical) 2 1 N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@H]1N
-> 2,4-diamino-2,4-dideoxy-fucopyranose (atypical) 2 1 N[C@H]1[C@@H](O)O[C@H](O)[C@H](N)[C@H]1O
-> 2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptose (atypical) 2 1 C[C@@H](N)[C@@H]1CC[C@@H](N)[C@@H](O)O1
-> 2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid 1,5-lactone (atypical) 2 1 O[C@H]1C([H])=C(N)C(O[C@@H]1CO)=O
-> 2-hydroxy-4,6-dideoxy-b-L-lyxohexapyranose (atypical) 2 1 O[C@H](O[C@@H](C1)C)C([C@H]1O)(O)O
-> 2-thio-b-D-mannopyranose (atypical) 2 1 O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S
-> 3,4,4'-O-derivative of glucose (atypical) 2 1 C[C@]1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3[CH2]O)O)O)[C@H]4CO4
-> 3,6-dideoxy-ribo-heptose (atypical) 2 2 O[C@H]1[C@H](C[C@H](C(CCO)O1)O)O ; OCC[C@H]([C@H](C1)O)OC(O)[C@@H]1O
-> 3-deoxy-D-manno-2-octulose (atypical) 2 2 O[C@@]1(CO)O[C@H]([C@H](O)CO)[C@@H]([C@H](O)C1)O ; O[C@@]1(CO)O[C@H]([C@H](O)CO)[C@@H]([C@H](O)C1)O
-> 4,6-dideoxyglucose (atypical) 2 1 C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
-> 4-deoxy-ribitol (atypical) 2 1 OC[C@H](O)[C@H](O)CCO
-> 4C-hydroxymethyl-octitol (atypical) 2 1 OCC(C(O)C(O)C(O)CO)C(O)C(O)CO
-> 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid (atypical) 2 1 CC([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)N)N
-> 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid (atypical) 2 1 O[C@H]([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO
-> 5-methylthioribose (atypical) 2 1 CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> 6-azaniumyl-6-deoxy-galactopyranose (atypical) 2 1 [NH3+]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
-> 6-deoxy-6-amino-galactopyranose (atypical) 2 1 NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
-> 6dxylHexpN-4-gem-diol (atypical) 2 1 C[C@H]1O[C@H](O)[C@H](N)[C@@H](O)C1(O)O
-> ??anhKdo? (atypical) 2 0
-> anhMan-ol1d (atypical) 2 0
-> bD4dthrHexp4enodialdose (atypical) 2 1 O[C@@H]1OC(C=O)=C[C@@H](O)[C@@H]1O
-> D-cymaral (atypical) 2 1 CO[C@H]1/C=C\O[C@H](C)[C@H]1O
-> glucitol diacetal (atypical) 2 1 OC(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
-> HexA-P (atypical) 2 0
-> HexpNA (atypical) 2 0
-> hydrate-form of bDribHexp-3-ulo (atypical) 2 1 OC[C@H]1O[C@@H](O)[C@H](O)C(O)(O)[C@@H]1O
-> L-aculose (atypical) 2 2 C[C@@H]1O[C@@H](O)/C=C\C1=O ; C[C@@H]1O[C@@H](O)CCC1=O
-> tricyclic uronic acid (atypical) 2 1 O[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3[C@H]2O
-> unassigned monosaccharide (atypical) 2 0
-> xDAra?-onic, D-arabinonic acid (atypical) 2 1 O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO
-> α-homonojirimycin (atypical) 2 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-> α-L-2,3,6-trideoxy-erythro-hexose (L-amicetose) (atypical) 2 1 C[C@H]1O[C@H](O)CC[C@@H]1O
-> 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose (atypical) 1 1 O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O
-> 1,5-dideoxy-ribitol (atypical) 1 1 C[C@H](O)[C@@H](O)[C@@H](O)CO
-> 1-amino-1,4-deoxy-ribitol (atypical) 1 1 OCC[C@@H](O)[C@@H](O)CN
-> 1-amino-1,6-dideoxymannose, 1-aminorhamnose (atypical) 1 1 C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
-> 1-azido-1-deoxy-glucopyranose (atypical) 1 1 N#N=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-> 1-deoxy-tetritol (atypical) 1 1 CC(O)C(O)CO
-> 1-deoxymannojirimycin (atypical) 1 1 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
-> 1-deoxynojirimycin (atypical) 1 1 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
-> 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose (atypical) 1 1 C[C@H]([C@H]([C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)S)N)O
-> 2,3,6-trideoxy-glycero-hexapyranos-4-ulose (atypical) 1 1 C[C@@H]1O[C@@H](O)CCC1=O
-> 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranosyl (atypical) 1 1 OC1[C@H](N)C(N)=C[C@@H](C(O)=O)O1
-> 2,4-diacetamido-2,4,6-trideoxyhexose (atypical) 1 1 CC1C(NC(C)=O)C(O)C(NC(C)=O)C(O)O1
-> 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) (atypical) 1 0
-> 2,4-diamino-2,4-dideoxygalactose (atypical) 1 1 O[C@@H]1[C@H](N)[C@H]([C@@H](N)[C@@H](CO)O1)O
-> 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol (atypical) 1 1 OCC[C@H]1N[C@@H](O)[C@H](O)[C@H]1O
-> 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@@]12OC[C@@H](O)[C@H](O2)[C@H](O)C1)O
-> 2-amino-2,3-dideoxy-D-erythro-hex-2-enono 1,5-lactone (atypical) 1 1 O=C1C(N)=C[C@H](O)[C@@H](CO)O1
-> 2-amino-2,3-dideoxy-ribo-hexose (atypical) 1 1 N[C@@H]1C[C@H](O)[C@@H](CO)OC1O
-> 2-amino-2,6-deoxy-xylo-5,6-en-hexose (atypical) 1 1 O[C@@H]1[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N
-> 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N
-> 2-amino-2,6-dideoxy-hex-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O
-> 2-amino-2,6-dideoxy-hexos-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O
-> 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N
-> 2-aminoglucono 1,5-lactone (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](N)C(O[C@@H]1CO)=O
-> 2-deoxy-2,3-dehydro-neuraminic acid (atypical) 1 1 N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
-> 2-deoxyquinovose (atypical) 1 1 C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O
-> 2-hydroxyethylthiolincosamide (atypical) 1 1 C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SCCO)[C@H](O)[C@@H](O)[C@H]1O
-> 2-octulosonic acid (atypical) 1 0
-> 3,6,8,10-tetradeoxydecose (aurantose) (atypical) 1 1 O[C@]1([C@H](O)CC(O)C)C[C@@H](O)[C@@H](O)O[C@@H]1C
-> 3,6-dideoxy 4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose (atypical) 1 1 C[C@H]1OC(O)[C@H](O)C[C@@]1([C@@H](O)C[C@H](O)[C@H](O)[C@H](O)C)O
-> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-xylHex (atypical) 1 1 O[C@H]1O[C@H](C)[C@](C[C@H]1O)(C(OC)CC(OC)C(O)C(O)C(O)CO)O
-> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-α-xylohexopyranose (atypical) 1 1 O[C@@H]1[C@H](O)C[C@](O)(C(OC)CC(OC)C(O)C(O)C(O)CO)[C@@H](C)O1
-> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-a-xylo-hexopyranoside (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C[C@@]1(C(OC)CC(OC)C(O)C(O)C(O)CO)O
-> 3,6-dideoxy-4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose (atypical) 1 1 C[C@H]1OC(O)[C@H](O)C[C@@]1([C@@H](O)C[C@H](O)[C@H](O)[C@H](O)C)O
-> 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose (atypical) 1 1 O[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O
-> 3,6-dideoxy-5,7-di-O-methyl-4-C-[(R)-1-hydroxyethyl)]-D-lyxo-D-allo-undecose (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C[C@@]1([C@H](OC)C[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)CO)O
-> 3,6-dideoxy-L-ribo-hexose (atypical) 1 1 C[C@@H]1O[C@@H](O)[C@@H](O)C[C@H]1O
-> 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexos-4-ulose (dehydrovancosamine) (atypical) 1 1 C[C@@H]1O[C@@H](O)C[C@](C)(N)C1=O
-> 3-deoxy-aldulosonic acid (atypical) 1 0
-> 3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@]1(C[C@H]([C@H]([C@H](O1)CO)O)O)O)O
-> 3-deoxy-L-glycerotetritol (atypical) 1 1 OC[C@](O)([H])CCO
-> 3-deoxyheptulosonic acid (atypical) 1 0
-> 4,6-dideoxy-3-keto-α-D-erythro-hexopyranose (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C(=O)C1
-> 4,6-dideoxy-4-amino-hexopyranose (atypical) 1 0
-> 4,6anhKdo (atypical) 1 0
-> 4,7-anhydro-3-deoxy-D-manno-octonic acid (atypical) 1 1 O[C@H]1[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O
-> 4-amino-6-deoxy-hexose (atypical) 1 0
-> 4-azido-4,6-dideoxy-glucopyranoside (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N=N#N
-> 4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-3,6-deoxy-xylHex (atypical) 1 1 O[C@@H]1[C@H](O)C[C@](O)([C@H](OC)C[C@@H](OC)[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C)O1
-> 4-C-(1-hydroxyethyl)-2,6-dideoxy-α-L-xylo-hexose (atypical) 1 1 CC(O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@H]1O
-> 4-deoxy-threo-hex-4-enopyranosiduronoic acid (atypical) 1 1 O=C(O)/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1
-> 4-keto-3,6-dideoxy-threo-hexos-4-ulose (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)CC1=O
-> 4-thiogalactosamine (atypical) 1 1 N[C@H]1[C@H](O)O[C@H](CO)[C@H](S)[C@@H]1O
-> 5,6-dehydro-3-deoxy-manno-oct-2-ulopyranonose (atypical) 1 1 [C@@]1(O)(C(=O)O)C[C@@H](O)C=C([C@H](O)CO)O1
-> 5,7-diamino-5,7,9-trideoxy-non-2-ulosonic acid (atypical) 1 1 CC(O)C(N)C1OC(O)(C(=O)O)[C@H](O)C(O)[C@@H]1N
-> 5-amino-3,5-dideoxy-b-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 1 1 OC(C([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO
-> 5-amino-3,5-dideoxy-D-galacto-hept-2-ulosonic acid (atypical) 1 1 N[C@H]1[C@H](CO)O[C@@](O)(C(O)=O)C[C@@H]1O
-> 5-amino-5-deoxy-D-ribofuranose (atypical) 1 1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> 5a-carba-β-D-mannose (atypical) 1 1 O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)C1)O)O)O
-> 6-amino-6-deoxygalactose (atypical) 1 1 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)N
-> 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose (atypical) 1 1 O[C@@H]1[C@H](O)[C@@H](O)[C@@]([C@H](C[C@@H]([C@@H]([C@@H](C)O)O)O)O)(O)[C@H](O1)C
-> 6-deoxy-5-C-methyl-β-D-lyxo-hexose (atypical) 1 1 CC1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
-> 6-deoxy-5C-methyl-lyxo-hexose (atypical) 1 1 C[C@@]1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
-> 6-deoxy-D-arabino-heptos-4-ulose (atypical) 1 1 O=C1[C@H](O[C@@H]([C@H]([C@@H]1O)O)O)CCO
-> 6-deoxy-Hepp (atypical) 1 0
-> 6-deoxy-Hex (atypical) 1 0
-> 6-deoxyhomoDMDP (atypical) 1 1 OCC[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O
-> 6daraHexpN-4-gem-diol (atypical) 1 1 O[C@H]1O[C@@H](C)C([C@H](O)[C@H]1N)(O)O
-> 6dlyxHexp-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)C1(O)O
-> 6dlyxHexpN-4-gem-diol (atypical) 1 1 C[C@H]1C([C@@H](O)[C@@H](N)[C@@H](O)O1)(O)O
-> 6xylHexpN-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](N)[C@@H](O)C1(O)O
-> 7-deoxy-L-glycero-alpha-D-manno-heptopyranose (atypical) 1 1 [H][C@]1([C@@H](O)C)O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O
-> 8-amino-8-epi-pseudaminic acid (atypical) 1 1 O[C@@H](C1)[C@@H]([C@H]([C@H]([C@@H](C)N)N)O[C@]1(C(O)=O)O)N
-> 9-azido-9-deoxy-Neu5Ac (atypical) 1 1 O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@](C(O)=O)(O)C1
-> 9-azido-9-deoxy-Neup5Ac (atypical) 1 1 O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@](C(O)=O)(O)C1
-> aD6dlyxHexp-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)C1(O)O
-> anhMan (atypical) 1 0
-> b-2,4-anhydro-Pse5NAc7N (atypical) 1 1 C[C@@H]([C@@H]([C@@H]1O[C@]2(C[C@@H]([C@@H]1N)O2)C(O)=O)N)O
-> C4-alkyl-3,6-dideoxy-Hex (atypical) 1 0
-> cinerulose (atypical) 1 1 C[C@@H]1O[C@@H](O)[C@@H](O)CC1=O
-> cinerulose A (atypical) 1 1 C[C@H]1C(=O)CC[CH](O1)O
-> cinerulose B (atypical) 1 0
-> D-2,6-dideoxyerythro-hexos-3-ulose (kerriose) (atypical) 1 1 C[C@H]1O[C@@H](O)CC(=O)[C@@H]1O
-> D-gluconic acid (atypical) 1 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-> D-xylonic nitrile (atypical) 1 1 N#C[C@H](O)[C@@H](O)[C@H](O)CO
-> DMDP (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
-> erythronic acid 1,4-lactone (atypical) 1 1 O=C1[C@H](O)[C@H](O)CO1
-> Glc or Gal (unclear) (atypical) 1 0
-> Glc, Man or Gal (atypical) 1 0
-> Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp (atypical) 1 0
-> GlcpNAc-oxidised (atypical) 1 1 OC(C(NC(C)=O)CO)OC(CO)CO
-> glucose, galactose, mannose, xylose, fucose (atypical) 1 0
-> gulonic acid (atypical) 1 1 C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O
-> Hepp (atypical) 1 0
-> HexN (atypical) 1 0
-> homoDMDP (atypical) 1 1 OCC(O)[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O
-> Kdo-1,4-lactone (atypical) 1 1 O=C1O[C@H](CC1=O)[C@H]([C@@H]([C@H](O)CO)O)O
-> L-4-amino-4-deoxy-xylonic acid, xLXyl4N-onic (atypical) 1 1 NC(=O)[C@@H](N)[C@H](O)[C@@H](O)CO
-> L-glycero-7-deoxy-D-manno-heptose (atypical) 1 1 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)O
-> methylthiolincosamide (atypical) 1 1 CS[C@H]1O[C@H]([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O
-> modified ??GalNA (atypical) 1 0
-> O(6)-ethyl-2'-deoxyguanosine (atypical) 1 1 CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
-> O(6)-methyl-2'-deoxyguanosine (atypical) 1 1 COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
-> pentose (atypical) 1 1 O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O
-> < untitled 0 > (atypical) 1 1 C[S+](CCC[NH3+])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> < untitled 1 > (atypical) 1 1 O=C1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O
-> < untitled 2 > (atypical) 1 1 O[C@@H]1[C@@H]O[C@@H](C)[C@@H]1O
-> unidentified tetritol (atypical) 1 1 OCC(C(CO)O)O
-> unknown α-deoxyhexose sugar in pyranose form (atypical) 1 0
-> xDManaN1N (atypical) 1 0
-> α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose (atypical) 1 1 NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O
-> α-D-6-sulfoquinovopyranose (atypical) 1 1 O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1CS(=O)(O)=O
-> α-D-xylofuranosuronic acid (atypical) 1 1 O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
-> α-homomannojirimycin (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
-> α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose (atypical) 1 1 CC(=O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@@H]1O
-> β-D-1-amino-1-deoxyribopyranose (atypical) 1 1 C[C@@H]1CO[C@@H](N)[C@H](C)[C@@H]1C
-> β-D-1-amino-3-deoxy-erythropentofuranose (atypical) 1 1 N[C@H]1[C@@H](C[C@@H](CO)O1)O
-> β-D-1-deoxy-1-phospho(difluoro)methyl-mannopyranose (atypical) 1 1 O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C(F)(F)P(O)(O)=O
-> β-D-1-deoxy-1-phosphomethyl-mannopyranose (atypical) 1 1 O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1CP(O)(O)=O
-> β-D-5-methylgalacturonic acid (atypical) 1 1 O=C(O)[C@](C)1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
-> β-homomannojirimycin (atypical) 1 1 OC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
-> β-homonojirimycin (atypical) 1 1 OC[C@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Tag hex ket 1 1 201112 2 h?112h tagatose (lyxo-hex-2-ulose)
-> a-D-Tagp 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[CH2](O)
Tag-onic hex ket 6 5 001112 2 A?112h lyxo-hex-2-ulosonic acid
-> a-D-Tagp-onic 4 3 aooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)
-> b-D-Tagp-onic 2 2 aooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O)
Tal hex ald 9 9 111112 1 ?1112h talose
-> a-L-Talp 4 4 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Talp 3 3 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> a-?-Talp 2 2 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
Tal-ol hex ol 0 0 211112 1 h1112h talitol
TalA hex ald 0 0 111110 1 ?1112A taluronic acid
TalN hex ald 1 1 111112 1 ?1112h_2*N 2-amino-2-deoxytalose
-> b-L-TalpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
TalN3N hex ald 0 0 111112 1 ?1112h_2*N_3*N 2,3-diamino-2,3-dideoxytalose
TalNA hex ald 0 0 111110 1 ?1112A_2*N 2-amino-2-deoxytaluronic acid
Tau nsu* pep 1 1 022 1 *1OSCCN*3/3=O/3=O taurine (2-aminoethanesulfonic acid)
-> Tau 1 1 adn 1 [CH2](N)[CH2][1S](=O)(=O)O
tBu mva* alk 5 5 0333 1 *OCC/3C/3C tret-butanol
-> tBu 5 5 oddd 1 [C]([CH3])([CH3])([CH3])O
TET tet* sug 1 1 1 QQQQ superclass: tetrose
-> TET 1 1 <ANY> 1
Tet tet sug 0 0 1 alias: tetrose
Thr nsu pep 286 233 0113 1,2 A21m_2*N threonine (2S,3R)
-> ?-Thr 210 164 anod 2 [CH3][C@H](O)[C@@H](N)[C](=O)O ; [CH3][C@@H](O)[C@H](N)[C](=O)O
-> L-Thr 75 68 anod 1 [CH3][C@@H](O)[C@H](N)[C](=O)O
-> D-Thr 1 1 anod 1 [CH3][C@H](O)[C@@H](N)[C](=O)O
Thre tet ald 0 0 1112 1 ?12h threose
Thre-ol tet ol 40 40 2112 1 h12h threitol
-> D-Thre-ol 23 23 oooo 1 [CH2](O)[C@@H](O)[C@H](O)[CH2](O)
-> ?-Thre-ol 12 12 oooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[CH2](O)
-> L-Thre-ol 5 5 oooo 1 [CH2](O)[C@H](O)[C@@H](O)[CH2](O)
Thre-onic tet opn 11 11 0112 1 A12h threonic acid
-> ?-Thre-onic 5 5 aooo 2 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O)
-> L-Thre-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O)
-> D-Thre-onic 2 2 aooo 1 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O)
ThreN tet ald 0 0 1112 1 ?12h_2*N 2-amino-2-deoxythreose
thrPen-4-ulo pen ald 1 1 11102 1 ?12Oh threo-pentos-4-ulose (ald function at C1, keto at C4)
-> b-L-thrPenp-4-ulo 1 1 oooxd 1 [CH2](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1
Tig mva* lip 61 57 00133 1 *OCC=^ECC/4C/3=O tiglic acid ((E)-2-methylbut-2-enoic acid)
-> Tig 61 57 aDDdd 1 [CH3]/[CH]=[C]([CH3])/[C](=O)O
Trp nsu pep 11 11 01201001111 1,2 A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3) tryptophan
-> ?-Trp 6 6 andDNDDDDDD 1 [C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][CH](N)[C](=O)O
-> L-Trp 5 5 andDNDDDDDD 1 [C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][C@H](N)[C](=O)O
Tyr nsu pep 80 79 012011011 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O tyrosine
-> ?-Tyr 64 64 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O
-> L-Tyr 8 7 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O
-> D-Tyr 8 8 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O
Tyv hex* ald 93 83 112113 1 ?1d22m 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt
-> a-Tyvp 86 76 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1
-> b-Tyvp 4 4 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1
-> ?-Tyvp 2 2 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1
-> ?-Tyv? 1 1 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@H](O)[CH](O)1
Tyv4N hex* ald 1 1 112113 1 ?1d22m_4*N 4-amino-3,4,6-trideoxy-D-arabino-hexose
-> a-Tyvp4N 1 1 oodndd 1 [CH3][C@@H](O1)[C@@H](N)[CH2][C@H](O)[C@@H](O)1
Udo mva* lip 26 17 02222222223 1 *OCCCCCCCCCCC/3=O undecanoic acid
-> Udo 26 17 adddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Und mva* alk 27 27 22222222223 1 *OCCCCCCCCCCC undecanol
-> Und 27 27 odddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Vac mva* lip 29 29 022222222211222223 1 *OCCCCCCCCCCC=^XCCCCCCC/3=O vaccenic acid (11-octadecenoic acid)
-> Vac 29 29 adddddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Val nsu pep 93 68 01133 1,2 A2dm_2*N_3*C valine
-> ?-Val 69 59 anddd 1 [CH3][CH]([CH3])[CH](N)[C](=O)O
-> L-Val 24 9 anddd 1 [CH3][CH]([CH3])[C@H](N)[C](=O)O
Van3N3CMe hep* ald 1 1 1201133 1 ?d621m_3*N_3*C 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine)
-> a-Vanp3N3CMe 1 1 odnoddd 1 [CH3][C@H](O1)[C@@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1
Vl mva* lip 7 7 02223 1 *OCCCCC/3=O valeric acid
-> Vl 7 7 adddd 1 [CH3][CH2][CH2][CH2][C](=O)O
Xul pen ket 32 24 20112 2 h?12h threo-pent-2-ulose (xylulose)
-> b-D-Xulf 16 11 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O
-> a-D-Xulf 5 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O
-> b-L-Xulf 3 2 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O
-> ?-L-Xul? 2 2 o?oo? 2 [CH2](O1)[C@H](O)[C@@H](O)[C](O)1[CH2]O ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)[CH2]O
-> b-?-Xulf 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ; [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O
-> ?-D-Xulf 2 1 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O
-> a-L-Xul? 1 1 o?oo? 1 [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O
-> ?-D-Xul? 1 1 o?oo? 2 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ; [CH2](O)[C@@H](O)[C@H](O)[C](=O)[CH2]O
Xyl pen ald 4756 3004 11112 1 ?212h xylose
-> b-D-Xylp 3379 2230 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Xylp 824 362 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-Xylp 147 116 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-D-Xylp 133 109 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-L-Xylp 74 39 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-D-Xyl? 56 54 ?oo?? 3 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-D-Xyl? 42 26 ?oo?? 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-?-Xylp 40 27 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> b-?-Xyl? 18 7 ?oo?? 4 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Xyl? 13 10 ?oo?? 6 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O
-> a-?-Xylp 10 10 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Xylf 6 6 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-L-Xylp 4 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Xylf 3 3 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Xyl? 3 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-Xylp 2 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> D-Xyla 1 1 Aoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-L-Xylf 1 1 ooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
Xyl-ol pen ol 9 9 21112 1 h212h xylitol
-> D-Xyl-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O)
-> ?-Xyl-ol 1 1 ooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)
Xyl1N-ol pen ol 2 2 21112 1 h212h_1*N 1-amino-1-deoxy-xylitol
-> D-Xyl1N-ol 2 2 noooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](N)
Xyl5S pen ald 1 1 11112 1 ?212h_5*S 5-thio-5-deoxyxylose
-> a-D-Xylf5S 1 1 ooodh 1 [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
XylN pen ald 3 3 11112 1 ?212h_2*N 2-amino-2-deoxyxylose
-> a-D-XylpN 3 3 onood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
XylN-onic pen opn 8 8 01112 1 A212h_2*N 2-amino-2-deoxy-xylonic acid
-> L-XylN-onic 8 8 anooo 1 N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O
xylHex-4-ulo hex ald 0 0 111012 1 ?21U2h xylo-hexos-4-ulose
Yer oct* ald 27 25 11201313 1 ?2d12m_4*1C^SC/2O*2 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A)
-> a-Yerp 13 12 oodxddod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
-> b-Yerp 10 10 oodxddod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1
-> a-Yer? 3 2 ?odx?dod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
-> b-Yer? 1 1 ?odx?dod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1