CSDB monomer namespace
Please note! The statistics on this page is from 2015 (inclusively) till now, as requestedThe 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 | 15 | 7 | 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 | |||
| 1,6anhGlc | 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 | 1 | 1 | ?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 | |||
| 1,6dGul | hex | ald | 1 | 1 | 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 | 3 | 3 | *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 | 14 | 7 | *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 | 8 | 5 | *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 | 8 | 5 | *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 | |||
| 15HOPam | nsu | lip | 5 | 3 | *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 | |||
| 17HOBeh | nsu | lip | 8 | 8 | *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 | 2 | @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) | |||||
| 17HOLin | mva | lip | 43 | 7 | *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 | 312 | 79 | *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 | 10 | *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 | 6 | 3 | *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 | 2 | 1 | *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 | 26 | 11 | 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 | |||
| 1dEry-ol | tet | ol | 29 | 11 | 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 | |||
| 1dGal | hex | ald | 2 | 2 | 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 | 34 | 20 | 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 | 10 | 10 | 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 | 1 | 1 | 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 | |||
| 1dThre-ol | tet | ol | 1 | 1 | 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) | |||||
| 2,15,16HOPam | nsu | lip | 14 | 7 | *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 | |||
| 2,4HO3,3,4MePro-5-oxo | nsu | 1 | 1 | 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 | 13 | 5 | *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 | 11 | 11 | 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 | 10 | 4 | 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 | 4 | 3 | 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 | |||
| 2,6daraHex | 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) | |||||
| 2,6dlyxHex3N | 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-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 | 23 | 9 | *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213 | 27-hydroxy-octacosanoic acid |
| ?-27HOMon | 84 | 77 | [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 | 2 | 2 | *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 | |||
| 2daraHexA | hex | ald | 5 | 4 | ?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 | |||
| 2dRib | pen | ald | 11 | 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 | 2 | 2 | *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 | |||
| 2HOC13 | nsu | lip | 3 | 1 | *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 | 7 | 4 | *1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223 | 2-hydroxy-pentadecanoic acid |
| R-2HOC15 | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddd | |||
| 2HOC16={t3} | nsu | lip | 35 | 13 | *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 | 58 | 18 | *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 | |||
| 2HOGlt | nsu | 1 | 1 | *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 | 56 | 31 | *1OCC^XCCCCCCCCCC/4O*2/3=O012222222223 | 2-hydroxy-dodecanoic acid |
| ?-2HOLau S-2HOLau R-2HOLau | 60 17 2 | 53 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 | 56 | 16 | *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 | 3 | 3 | *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 | 56 | 17 | *1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223 | 2-hydroxy-tetradecanoic acid |
| ?-2HOMyr S-2HOMyr R-2HOMyr | 36 12 4 | 36 12 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 | 139 | 35 | *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223 | 2-hydroxy-hexadecanoic acid |
| ?-2HOPam R-2HOPam S-2HOPam | 50 43 2 | 50 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 | 102 | 32 | *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 | 8 | 4 | *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* | 1 | 1 | *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* | 4 | 4 | *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 | 7 | 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 | |||
| 3,4HOiC15 | nsu | lip | 1 | 1 | *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 | 6 | 5 | *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 | |||
| 3deryPen | pen | ald | 73 | 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 | |||
| 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 | 1 | 1 | 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 | |||
| 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?? | |||
| 3HO2,3MePro-5-oxo | nsu | 4 | 4 | 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 | 15 | 15 | [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O) anodNdd | |||
| 3HO3MeGlt | nsu | 2 | 2 | *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 | 18 | 5 | *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223 | 3-hydroxy-icosanoic acid |
| ?-3HOAch R-3HOAch | 41 6 | 22 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 | 3 | 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 | 2 | 1 | *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223 | 3-hydroxy-docosanoic acid |
| ?-3HOBeh | 4 | 2 | [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 | 291 | 143 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
| ?-3HOBut R-3HOBut S-3HOBut | 198 170 137 | 150 166 127 | [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 | |||
| 3HOC13 | nsu | lip | 6 | 3 | *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 | 5 | 4 | *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 | 2 | 2 | *1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223 | 3-hydroxy-pentadecanoic acid |
| R-3HOC15 ?-3HOC15 | 7 3 | 7 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 | |||
| 3HODco | nsu | lip | 207 | 77 | *1OCCC^XCCCCCCC/5O*3/3=O0212222223 | 3-hydroxy-decanoic acid |
| ?-3HODco R-3HODco | 222 107 | 129 48 | [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 | 11 | 7 | *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 | 6 | 4 | *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 | 11 | 8 | *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133 | 3-hydroxy-iso-pentadecanoic acid |
| R-3HOiC15 ?-3HOiC15 | 12 11 | 11 10 | [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 | 47 | 19 | *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133 | 3-hydroxy-iso-heptadecanoic acid |
| ?-3HOiMar R-3HOiMar | 40 34 | 22 19 | [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 | 2 | 1 | *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133 | 3-hydroxy-iso-tetradecanoic acid |
| ?-3HOiMyr R-3HOiMyr | 8 2 | 4 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 | 1 | 1 | *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 | 326 | 103 | *1OCCC^XCCCCCCCCC/5O*3/3=O021222222223 | 3-hydroxy-dodecanoic acid |
| ?-3HOLau R-3HOLau | 320 231 | 148 95 | [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 | 15 | 5 | *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223 | 3-hydroxy-heptadecanoic acid |
| ?-3HOMar | 10 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd | |||
| 3HOMyr | nsu | lip | 1177 | 218 | *1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradecanoic acid |
| ?-3HOMyr R-3HOMyr | 1475 796 | 503 274 | [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 | 11 | 7 | *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 | 294 | 64 | *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223 | 3-hydroxy-hexadecanoic acid |
| ?-3HOPam R-3HOPam | 197 104 | 125 64 | [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 | 1 | 1 | *1OCCCO*3/3=O022 | beta-lactic acid (3-hydroxypropanoic acid) |
| 3HOPro | 12 | 10 | [CH2](O)[CH2][C](=O)O ado | |||
| 3HOSte | nsu | lip | 103 | 23 | *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223 | 3-hydroxy-stearic acid |
| ?-3HOSte R-3HOSte | 179 52 | 92 23 | [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 | 12 | 8 | *OCCCCCCCCCCCCCC/5=O/3=O02022222222223 | 3-oxo-tetradecanoic acid |
| 3oxoMyr | 29 | 22 | [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) | |||||
| 4,7anhKdo | oct* | ket | 15 | 5 | A?d1122h_4-700211112 | 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-4,7anhKdo? 4,7anhKdoa a-4,7anhKdo? | 4 4 1 | 4 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 | 3 | 2 | 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 | 15 | 8 | ?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 | 1 | 1 | 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 | |||
| 4deryHex4enA | hex | ald | 6 | 6 | ?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 | 3 | 3 | ?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 | |||
| 4dthrHex4en | hex | ald | 4 | 2 | ?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 | 13 | 11 | ?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 | 7 | 4 | ?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 | 2 | 2 | ?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 | 3 | 2 | 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 | 3 | 3 | *1OCCCCO*4/3=O0222 | 4-hydroxybutanoic acid |
| 4HOBut | 37 | 37 | [CH2](O)[CH2][CH2][C](=O)O addo | |||
| 4HOBz | nsu* | 2 | 1 | *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* | 1 | 1 | *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 | |||
| 6dallHep | hep | ald | 0 | 0 | ?2222dh1111122 | 6-deoxy-allo-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6dAlt | hex | ald | 51 | 22 | ?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 | 10 | 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 | 1 | 1 | ?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 | 18 | 12 | ?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 | |||
| 6daraHexN-4-ulo | hex | ald | 1 | 1 | ?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 | |||
| 6dgalHep | hep | ald | 3 | 2 | ?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) | |||||
| 6dgulHep | hep | ald | 5 | 3 | ?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 | 7 | 4 | ?1212dh1111122 | 6-deoxy-ido-heptose |
| b-D-6didoHepp a-D-6didoHepp | 6 1 | 5 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 | |||
| 6dmanHep | hep | ald | 48 | 17 | ?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 | 2 | 2 | ?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 | 258 | 95 | ?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? | 360 50 14 13 10 7 6 5 3 2 1 | 284 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 | |||
| 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 | 15 | 5 | ?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 | |||
| 6dxylHex-4-ulo | hex | ald | 1 | 1 | ?21U2m111013 | 6-deoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo | 2 1 | 2 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 | |||
| 6dxylHexN-4-ulo | hex | ald | 45 | 9 | ?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 | 5 | 3 | 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 | 19 | 10 | 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 | 3 | 3 | 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 | |||
| 9b1SphdC19 | nsu* | sph | 84 | 14 | *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 | |||
| Abe | hex* | ald | 48 | 23 | ?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 | |||
| Ac | mva* | 18421 | 3381 | *OCC/3=O03 | acetic acid | |
| Ac | 28632 | 13603 | [CH3][C](=O)O ad | |||
| Ach | mva* | lip | 2 | 2 | *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 | 13 | 4 | 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* | 22 | 6 | *1OPCCN*3/3O/3=O022 | 2-amino-ethylphosphonic acid | |
| Aep | 38 | 32 | [CH2](N)[CH2][1P](=O)(O)O adn | |||
| aiVl | mva | lip | 12 | 4 | *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 | 437 | 125 | A2m_2*N013 | alanine |
| D-Ala L-Ala ?-Ala | 443 437 223 | 261 389 136 | [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 | 26 | 15 | @ALKYL | superclass: alcohol residue (alkyl) |
| ALK | 83 | 75 | <ANY> | |||
| All-ol | hex | ol | 0 | 0 | h2222h211112 | allitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| All1N5NA | hex | ald | 37 | 9 | ?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 | 4 | 3 | ?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* | 9 | 5 | *OCC=C212 | allyl alcohol | |
| Allyl | 88 | 88 | [CH2]=[CH][CH2]O oDD | |||
| aLnn | mva* | lip | 1 | 1 | *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 | 84 | 26 | ?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 | 47 | 21 | ?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) | |||||
| Am | mva* | 113 | 62 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
| Am | 230 | 214 | [CH3][C](=N)O ad | |||
| Ami | hex | ald | 1 | 1 | ?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 | |||
| Api | pen | ald | 1 | 1 | ?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 | |||
| Apigenin | nsu* | 8 | 7 | @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 | 3024 | 158 | ?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? | 1169 749 748 207 113 106 99 68 43 43 42 41 37 29 28 25 24 17 10 5 4 4 2 1 1 | 1079 160 476 99 62 56 80 33 40 18 36 25 24 14 18 20 23 17 10 4 4 4 1 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?? | |||
| Ara-ol | pen | ol | 68 | 36 | 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 | |||
| Ara4N | pen | ald | 220 | 71 | ?122h_4*N11112 | 4-amino-4-deoxyarabinose |
| b-L-Arap4N ?-L-Arap4N a-L-Arap4N ?-?-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N | 435 41 17 16 4 3 1 1 1 | 340 29 14 12 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 ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond2 variants possible; use an icon → 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? | |||
| Asc | hex* | ald | 9 | 6 | ?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 | 77 | 52 | A2dA_2*N_4*N0120 | asparagine |
| ?-Asn L-Asn | 206 97 | 205 90 | [C](=O)(N)[CH2][CH](N)[C](=O)O andN [C](=O)(N)[CH2][C@H](N)[C](=O)O andN | |||
| Asp | nsu | pep | 6 | 6 | A2dA_2*N0120 | aspartic acid |
| D-Asp ?-Asp L-Asp | 16 10 4 | 16 10 4 | [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 | 11 | 6 | A22m_2*N0113 | allothreonine (2S,3S) |
| D-aThr ?-aThr L-aThr | 64 2 2 | 63 2 2 | [CH3][C@@H](O)[C@@H](N)[C](=O)O anod 2 variants possible; use an icon → anod[CH3][C@H](O)[C@H](N)[C](=O)O anod | |||
| Beh | mva* | lip | 3 | 2 | *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* | 29 | 8 | *OC(CC^ZCC^ZCC^Z$4)0111112 | benzoic alcohol | |
| Bn | 45 | 45 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O DDDDDDo | |||
| Bu | mva* | alk | 11 | 8 | *OCCCC2223 | butanol |
| Bu | 24 | 24 | [CH3][CH2][CH2][CH2]O oddd | |||
| But | mva* | lip | 55 | 20 | *OCCCC/3=O0223 | butyric acid |
| But | 38 | 38 | [CH3][CH2][CH2][C](=O)O addd | |||
| Bz | mva* | 5 | 1 | *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 | |||
| C12={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCC/3=O022211222223 | dodec-5-enoic acid |
| C12={5} | 9 | 9 | [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 | |||
| 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 | 2 | 2 | *OCCCCCCCCCCCCC/3=O0222222222223 | tridecanoic acid |
| C13 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
| C14={5} | mva* | lip | 1 | 1 | *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 | 3 | 2 | *OCCCCCC=^XCCCCCCCC/3=O02222112222223 | tetradec-6-enoic acid |
| C14={6} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddd | |||
| C14={7} | mva* | lip | 6 | 4 | *OCCCCCCC=^XCCCCCCC/3=O02222211222223 | tetradec-7-enoic acid |
| C14={7} | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdddddd | |||
| C14={8} | mva* | lip | 1 | 1 | *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={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 | 8 | 4 | *OCCCCCCCCCCCCCCC/3=O022222222222223 | pentadecanoic acid |
| C15 | 31 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| C16={11} | mva* | lip | 4 | 2 | *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={6} | mva* | lip | 6 | 4 | *OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223 | hexadec-6-enoic acid |
| C16={6} | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddd | |||
| C16={?,?} | mva* | lip | 2 | 2 | @C16{=,=}0??????????????3 | hexadecadienoic acid |
| C16={?,?} | 17 | 15 | a??????????????? | |||
| 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={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 | 30 | 13 | @C18{=}0????????????????3 | octadecenoic acid |
| C18={?} | 37 | 36 | a????????????????? | |||
| C18={t9} | mva* | lip | 32 | 2 | *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) | |||||
| C | nsu* | 2 | 1 | *OCO*/3=O | carbonic acid | |
| C | 41 | 7 | [C](O)(O)=O a | |||
| Caf | nsu* | 3 | 3 | *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 | 8 | 5 | ?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 | 2 | 1 | ?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 | |||
| cdPam | mva* | lip | 3 | 3 | *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 | 19 | 11 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
| CER | 267 | 267 | <ANY> | |||
| Ceroplastic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223 | ceroplastic acid (pentatriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddddd (acyclic) | |||||
| CetEtN | nsu | 2 | 2 | *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 | |||
| Cho | nsu* | 115 | 37 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
| Cho | 351 | 277 | C[N+](C)(C)[CH2][CH2]O odx | |||
| Cin | nsu* | 7 | 3 | *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-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* | 31 | 13 | *NCO/3=O | carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) | |
| Cm | 205 | 177 | [C](=O)(O)N ? | |||
| Col | hex* | ald | 51 | 26 | ?1d21m112113 | 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul |
| a-Colp a-Col? b-Colp ?-Colp | 135 10 2 1 | 89 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 | 15 | 8 | *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 | 1 | 1 | *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* | 1 | 1 | @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 | 19 | 5 | 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) | |||||
| Dco | mva* | lip | 38 | 20 | *OCCCCCCCCCC/3=O0222222223 | capric acid (decanoic acid) |
| Dco | 88 | 67 | [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) | |||||
| DD3,9dthraltNon-onic | non* | opn | 1 | 1 | A1d22212m012111113 | 3,9-dideoxy-D-threo-D-altro-nononic acid |
| DD3,9dthraltNon-onic | 3 | 3 | [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 | 4 | 4 | ?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 | 24 | 3 | ?21122h1111112 | D-glycero-D-galacto-heptose |
| b-DDgalHepp a-DDgalHepp | 28 3 | 10 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)[C@@H](O)1 oooodoo | |||
| DDHEP | hep* | sug | 0 | 0 | QQQQ22Q | superclass: DD-heptose |
| no configuration variants are populated | ||||||
| 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 | 321 | 89 | ?11222h1111112 | D-glycero-D-manno-heptose |
| a-DDmanHepp ?-DDmanHepp b-DDmanHepp ?-DDmanHep? | 1059 35 23 3 | 683 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 | 6 | 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 | dec* | sug | 0 | 0 | QQQQQQQQQQ | superclass: decose |
| no configuration variants are populated | ||||||
| Dec | mva* | alk | 7 | 4 | *OCCCCCCCCCC2222222223 | decanol |
| Dec | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddd | |||
| 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 | 17 | 11 | ?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 76 42 31 13 5 2 | 300 36 30 16 12 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 | |||
| DL3,9dgalNon5N7N-ulosonic | non* | ket | 3 | 3 | 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 | 11 | 6 | 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 | 31 | 11 | ?12112h1111112 | D-glycero-L-gluco-heptose |
| a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep? | 9 6 1 1 | 9 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) | |||||
| dPam | mva* | lip | 10 | 6 | *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 | |||
| epiIno | nsu* | ino | 0 | 0 | 122222111111 | epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Eru | tet | ket | 0 | 0 | hO2h2012 | erythrulose |
| no configuration variants are populated | oxoo (acyclic) | |||||
| Erwiniose | dec* | ald | 6 | 4 | ?2d21d2m_4*1C^RC/2O*21120121313 | 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose |
| b-Erwiniose? | 8 | 8 | [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odo?dodod | |||
| Ery-ol | tet | ol | 372 | 61 | 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 | 7 | 5 | 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 | 31 | 17 | *OCC23 | ethanol |
| Et | 53 | 53 | [CH3][CH2]O od | |||
| EtN | nsu* | 707 | 284 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
| EtN | 2068 | 1565 | [CH2](N)[CH2](O) on | |||
| Etg | di* | ol | 7 | 4 | hh22 | ethylene glycol |
| Etg | 38 | 31 | [CH2](O)[CH2](O) oo | |||
| Fo | mva* | 266 | 43 | *OC=O | formic acid | |
| Fo | 303 | 184 | [CH](=O)O a | |||
| Fru | hex | ket | 636 | 88 | 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 | 587 25 18 11 9 7 3 1 1 | 403 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 | 970 | 396 | ?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 | 2088 428 160 73 72 58 44 33 32 25 21 19 7 5 4 3 2 2 1 | 1593 419 134 58 59 47 40 27 26 25 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 | |||
| Fuc1N-ol | hex | ol | 1 | 1 | h2112m_1*N211113 | 1-amino-1,6-dideoxy-D-galactitol |
| ?-Fuc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooood | |||
| Fuc3N | hex | ald | 153 | 58 | ?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 | 128 69 5 5 5 4 2 1 | 103 68 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 | 61 | 22 | ?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 | 62 5 5 3 2 1 | 59 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 | 513 | 238 | ?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 b-L-FucfN a-D-Fuc?N ?-D-FucpN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN | 439 146 90 13 7 5 4 3 3 2 1 1 1 1 1 | 381 142 90 11 7 5 4 3 3 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](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 onodod2 variants possible; use an icon → ?no??d[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](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 | |||
| FucN4N | hex | ald | 116 | 63 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
| b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N | 110 101 6 3 | 93 95 6 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 | 12 | 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 | 11390 | 3076 | ?2112h111112 | galactose |
| b-D-Galp a-D-Galp b-D-Galf ?-D-Galp b-?-Galp a-D-Galf ?-D-Gal? ?-?-Galp 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 | 9713 5989 1936 482 291 180 131 128 126 109 101 92 67 55 46 33 29 19 10 9 1 | 6457 4244 1037 277 113 141 126 48 93 53 50 55 42 43 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 ooodoo3 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 → 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 | 10 | 5 | 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 | |||
| Gal3N | hex | ald | 0 | 0 | ?2112h_3*N111112 | 3-amino-3-deoxygalactose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| GalA | hex | ald | 633 | 275 | ?2112A111110 | galacturonic acid |
| a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A ?-?-Gal?A ?-D-Gal?A b-?-GalpA b-L-GalpA | 1424 441 110 76 20 9 5 4 4 2 | 1063 394 28 37 16 5 4 4 3 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??a4 variants possible; use an icon → ?oo??a3 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 ooooda | |||
| GalN | hex | ald | 2156 | 867 | ?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 | 2097 1928 96 57 30 20 17 8 7 6 6 3 3 2 1 1 1 | 1798 1663 81 57 30 20 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 | 3 | 3 | 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 | 1 | 1 | ?2112h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) |
| ?-D-GalpN1N b-D-GalpN1N | 2 2 | 2 2 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](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) | |||||
| GalN3NA | hex | ald | 4 | 2 | ?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 | 331 | 122 | ?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 | 418 70 11 3 2 2 2 | 290 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 | |||
| Gc | nsu* | lip | 11 | 5 | *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) | |||||
| Glc | hex | ald | 19591 | 4101 | ?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-D-Glcf a-L-Glcp b-L-Glcp ?-L-Glcp | 24190 9427 870 235 136 112 85 82 64 58 50 24 11 4 3 2 1 | 14429 5398 632 227 67 25 56 25 39 42 50 20 5 3 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](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)[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 | 84 | 19 | 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 | 20 | 16 | ?2122h_1*N111112 | 1-amino-1-deoxyglucose (used for N-glycans) |
| b-D-Glcp1N ?-D-Glcp1N | 49 7 | 49 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 | |||
| Glc1S | hex | ald | 10 | 2 | ?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 | 2 | 2 | ?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 | |||
| Glc3NA | hex | ald | 1 | 1 | ?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 | 2 | 2 | ?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 | 1781 | 736 | ?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 | 3042 737 77 44 14 10 10 7 6 3 2 1 | 2687 688 58 33 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 | 9583 | 2879 | ?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 | 9496 4612 595 342 77 54 41 35 20 20 15 11 1 1 1 | 6795 4084 541 340 70 54 25 26 18 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 | 346 | 79 | 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 | 6 | 2 | A2122h_2*N011112 | 2-amino-2-deoxygluconic acid |
| ?-GlcN-onic D-GlcN-onic | 23 5 | 23 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 | 83 | 59 | ?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 | 207 57 12 6 5 4 1 1 | 207 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 | |||
| GlcN3N | hex | ald | 119 | 57 | ?2122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyglucose |
| b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N | 90 69 4 1 | 87 69 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 | 155 | 60 | ?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 | 164 9 6 2 1 | 137 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 | |||
| GlcNA | hex | ald | 44 | 25 | ?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 | 6 | 6 | 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 | |||
| 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 | 19 | 11 | 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 | 78 | 35 | Ah_2*N02 | glycine |
| Gly | 189 | 159 | [CH2](N)[C](=O)O an | |||
| Gro | tri | ol | 1141 | 355 | h2h212 | glycerol |
| ?-Gro D-Gro L-Gro S-Gro R-Gro | 1182 390 172 31 13 | 958 341 134 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 | 18 | 13 | 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 | 37 | 25 | A2h012 | glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac |
| D-GroA ?-GroA L-GroA | 35 33 23 | 32 33 22 | [CH2](O)[C@@H](O)[C](=O)O aoo [CH2](O)[CH](O)[C](=O)O aoo[CH2](O)[C@H](O)[C](=O)O aoo | |||
| GroN | tri | ol | 61 | 20 | h2h_2*N212 | 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. |
| ?-GroN D-GroN L-GroN | 49 5 1 | 44 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 | 1 | 1 | ?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) | |||||
| GulA | hex | ald | 21 | 9 | ?2212A111110 | guluronic acid |
| a-L-GulpA ?-L-Gul?A a-L-Gul?A b-D-GulpA b-L-GulpA | 71 6 3 2 1 | 59 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 | |||
| 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 | 11 | 5 | ?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 | 17 | 17 | ?2212A_2*N111110 | 2-amino-2-deoxyguluronic acid |
| a-L-GulpNA b-L-GulpNA | 43 1 | 39 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 | |||
| HEP | hep* | sug | 8 | 1 | QQQQQQQ | superclass: heptose |
| HEP | 35 | 25 | <ANY> | |||
| Hep | hep | sug | 47 | 12 | alias: heptose | |
| a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp | 59 40 20 4 3 2 | 30 22 11 1 1 2 | ?????????????????????????????????????????? | |||
| HEX | hex* | sug | 52 | 6 | QQQQQQ | superclass: hexose |
| HEX | 24 | 10 | <ANY> | |||
| Hex | hex | sug | 6 | 3 | alias: hexose | |
| ?-?-Hexp a-D-Hexp ?-D-Hex a-?-Hexp ?-?-Hex | 16 3 3 2 2 | 8 2 1 2 2 | ?????????????????????????????? | |||
| Hp | mva* | alk | 0 | 0 | *OCCCCCCC2222223 | heptanol |
| no configuration variants are populated | odddddd (acyclic) | |||||
| HSer | nsu | pep | 1 | 1 | A2dh_2*N0122 | homoserine |
| D-HSer | 4 | 4 | [CH2](O)[CH2][C@@H](N)[C](=O)O ando | |||
| Hx | mva* | alk | 6 | 3 | *OCCCCCC222223 | hexanol |
| Hx | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd | |||
| Hxo | mva* | lip | 33 | 14 | *OCCCCCC/3=O022223 | hexanoic acid |
| Hxo | 65 | 43 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd | |||
| iBut | mva* | lip | 15 | 6 | *OCCC/4C/3=O0133 | isobutyric acid |
| iBut | 59 | 38 | [CH3][CH]([CH3])[C](=O)O addd | |||
| iC13 | mva* | lip | 2 | 2 | *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 | 21 | 10 | *OCCCCCCCCCCCCCC/15C/3=O022222222222133 | iso-pentadecanoic acid |
| iC15 | 23 | 23 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| IdoA | hex | ald | 18 | 7 | ?1212A111110 | iduronic acid |
| a-L-IdopA ?-?-Ido?A a-?-IdopA a-D-IdopA ?-?-IdopA | 19 2 1 1 1 | 19 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 | |||
| 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) | |||||
| iGln | nsu | pep | 1 | 1 | 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 | 1 | 1 | 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 | |||
| INO | nsu* | 10 | 2 | QQQQQQ | superclass: any inositol | |
| INO | 142 | 140 | <ANY> | |||
| iPam | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCC/16C/3=O0222222222222133 | isopalmitic acid |
| iPam | 19 | 13 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| iPr | mva* | alk | 1 | 1 | *OCC/3C133 | isopropanol |
| iPr | 3 | 3 | [CH]([CH3])([CH3])O odd | |||
| iVl | mva* | lip | 4 | 3 | *OCCCC/5C/3=O02133 | isovaleric acid |
| iVl | 19 | 19 | [CH3][CH]([CH3])[CH2][C](=O)O adddd | |||
| Kaempferol | nsu* | 5 | 5 | @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 | 31 | 19 | 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 | 919 | 384 | 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 | 3207 653 299 273 95 28 9 4 1 | 1957 639 256 207 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 | |||
| Kdo8N | oct* | ket | 3 | 2 | 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 | 39 | 28 | A?11122h00111112 | ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) |
| a-Kop ?-Kop a-Ko? ?-Ko? | 172 6 5 2 | 172 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 | 145 | 91 | *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 64 | 98 88 62 | [CH3][C@@H](O)[C](=O)O aod [CH3][C@H](O)[C](=O)O aod[CH3][CH](O)[C](=O)O aod | |||
| Lau | mva* | lip | 279 | 141 | *OCCCCCCCCCCCC/3=O022222222223 | lauric acid (dodecanoic acid) |
| Lau | 589 | 473 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddd | |||
| LDHEP | hep* | sug | 0 | 0 | QQQQ21Q | superclass: LD-heptose |
| no configuration variants are populated | ||||||
| LDidoHep | hep* | ald | 3 | 3 | ?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 | 1168 | 224 | ?11221h1111112 | L-glycero-D-manno-heptose |
| a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 5999 74 49 32 19 | 2306 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 | 54 | 29 | 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? | 69 13 5 5 4 2 | 68 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 | |||
| Leu | nsu | pep | 8 | 4 | 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 | 5 | 4 | *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 | 14 | 4 | *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 | 1282 | 190 | A | superclass: lipid residue |
| LIP | 1431 | 821 | <ANY> | |||
| LLmanHep | hep* | ald | 144 | 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 | |||
| Lys | nsu | pep | 33 | 15 | 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 | 5 | 4 | ?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 | 10 | 5 | h112h21112 | lyxitol |
| D-Lyx-ol | 8 | 8 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooo | |||
| 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* | 12 | 6 | *OCCCO*/5=O/3=O020 | malonic acid (HOOC-CH2-COOH) | |
| Mal | 123 | 122 | [C](=O)(O)[CH2][C](=O)(O) ada | |||
| Man | hex | ald | 21489 | 2458 | ?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 | 19510 4236 751 590 223 176 138 127 92 49 33 29 19 15 10 8 4 3 1 1 1 | 5118 2955 236 377 53 175 116 83 86 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 | 99 | 59 | 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 | 19 | 10 | 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 | 7 | 3 | ?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 | |||
| ManA | hex | ald | 36 | 13 | ?1122A111110 | mannuronic acid |
| b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA | 100 4 1 1 1 1 | 67 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 | 596 | 133 | ?1122h_2*N111112 | 2-amino-2-deoxymannose |
| b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN | 279 109 28 16 1 | 225 80 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 | 102 | 34 | ?1122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxymannuronic acid |
| b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA | 215 2 1 1 | 148 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 | 182 | 66 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
| b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 168 4 3 2 2 | 147 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 | 1 | 1 | *OCCCCCCCCCCCCCCCCC/3=O02222222222222223 | margaric acid (heptadecanoic acid) |
| Mar | 27 | 19 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd | |||
| Me | mva* | alk | 1320 | 590 | *OC3 | methanol |
| Me | 6408 | 3646 | [CH3]O o | |||
| Mon | mva* | lip | 13 | 5 | *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 | 9 | 5 | 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 | 18 | 13 | ?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? | 86 78 30 24 5 4 2 | 62 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 | |||
| 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 | 191 | 8 | *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223 | corynomycolic acid (C32) |
| Mycolic | 57 | 19 | [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 | 309 | 123 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] |
| myoIno | 542 | 539 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo | |||
| Myr | mva* | lip | 285 | 129 | *OCCCCCCCCCCCCCC/3=O02222222222223 | myristic acid (tetradecanoic acid) |
| Myr | 539 | 444 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddd | |||
| Myricetin | nsu* | 1 | 1 | @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) | |||||
| Neu | non* | ket | 478 | 124 | 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? | 1058 18 14 11 4 1 | 768 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 | |||
| NH2 | mva* | 119 | 59 | *N | ammonia | |
| NH2 | 306 | 209 | [1NH3] n | |||
| Nle | nsu | pep | 0 | 0 | A2dddm_2*N012223 | norleucine |
| no configuration variants are populated | andddd (acyclic) | |||||
| 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* | 61 | 11 | 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* | 19 | 7 | 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* | 15 | 3 | 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 | |||
| nucdG | nsu* | 9 | 3 | 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* | 13 | 7 | 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* | 13 | 2 | 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* | 40 | 7 | 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* | 17 | 4 | 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* | 40 | 16 | 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 | 20 | 8 | *OCCCCCCCC22222223 | octanol |
| Oc | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddd | |||
| Oco | mva* | lip | 50 | 14 | *OCCCCCCCC/3=O02222223 | octanoic acid |
| Oco | 76 | 58 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd | |||
| 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 | 42 | 14 | *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 | |||
| Oli | hex | ald | 14 | 10 | ?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 | |||
| Orn | nsu | pep | 5 | 2 | 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* | 15 | 13 | @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* | 4994 | 1296 | *OPO*/3O/3=O | phosphoric acid | |
| P | 11454 | 6219 | [1P](O)(O)(O)=O a | |||
| Pam | mva* | lip | 283 | 106 | *OCCCCCCCCCCCCCCCC/3=O0222222222222223 | palmitic acid (hexadecanoic acid) |
| Pam | 606 | 511 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| Par | hex* | ald | 83 | 16 | ?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 | 25 | 10 | ?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 | |||
| PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
| no configuration variants are populated | ||||||
| Pen | pen | sug | 0 | 0 | alias: pentose | |
| no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
| Phe | nsu | pep | 5 | 3 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111 | phenylalanine |
| D-Phe ?-Phe L-Phe | 42 25 11 | 42 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* | 1 | 1 | *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 | 4 | 2 | *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> | |||
| phSphC18 | nsu* | sph | 66 | 21 | *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 | 12 | 3 | *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 | 7 | 2 | *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 | |||
| 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) | |||||
| Pp | mva* | 45 | 12 | *OCCC/3=O023 | propanoic acid | |
| Pp | 82 | 43 | [CH3][CH2][C](=O)O add | |||
| Pr | mva* | alk | 11 | 7 | *OCCC223 | propanol |
| Pr | 62 | 62 | [CH3][CH2][CH2]O odd | |||
| Pro | nsu | pep | 4 | 2 | 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* | 16 | 6 | @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* | 5 | 5 | @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 | 138 | 65 | 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? | 104 65 16 15 9 7 | 100 63 16 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 | |||
| Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
| Pyr | nsu | 434 | 207 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
| ?-Pyr R-Pyr S-Pyr | 255 161 159 | 222 149 152 | [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* | 85 | 24 | @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 | 4 | 3 | ?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 | 2 | 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 | 71 | 54 | ?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 | 139 45 16 2 2 2 2 1 1 | 126 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 | |||
| Qui4N | hex | ald | 80 | 44 | ?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 | 178 37 8 4 2 2 1 1 | 175 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 | |||
| QuiN | hex | ald | 256 | 134 | ?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 | 253 118 109 16 9 6 2 2 | 248 83 101 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 | |||
| QuiN1N4N | hex | ald | 1 | 1 | ?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 | |||
| QuiN4N | hex | ald | 261 | 114 | ?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 | 1 | 1 | 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 | 5125 | 1312 | ?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? | 9564 677 606 176 175 123 116 81 33 18 17 4 4 4 3 2 2 1 1 | 5899 292 546 126 78 103 69 81 32 14 14 4 4 4 3 2 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 | 7 | 6 | 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 | |||
| Rha3CMe | hep | ald | 3 | 2 | ?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 | |||
| Rha3N | hex | ald | 13 | 7 | ?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 | 263 | 28 | ?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 | 424 19 16 10 7 1 | 178 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 | 13 | 7 | ?1122m_2*N111113 | 2-amino-2,6-dideoxymannose |
| a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N | 7 3 3 1 | 7 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 | 12 | 8 | ?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 | 2 | 2 | ?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 | 14 | 10 | ?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 | 3 | 3 | ?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 | 350 | 154 | ?222h11112 | ribose |
| b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf ?-D-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribp | 294 63 45 5 5 4 4 2 1 1 | 239 60 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 | 304 | 135 | h222h21112 | ribitol |
| D-Rib-ol ?-Rib-ol | 299 147 | 252 126 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ooooo2 variants possible; use an icon → ooooo | |||
| RibA | pen | ald | 1 | 1 | ?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 | |||
| 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* | 2 | 1 | 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) | |||||
| RRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | RR-sphinganine C22 |
| no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
| Rul | pen | ket | 0 | 0 | h?22h20112 | erythro-pent-2-ulose (ribulose) |
| no configuration variants are populated | oxooo (acyclic), ooood (furanose) | |||||
| S | nsu* | 297 | 47 | *OSO*/3=O/3=O | sulfuric acid | |
| S | 700 | 402 | [1S](O)(O)(=O)=O a | |||
| Sal | nsu* | 3 | 1 | *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 | |||
| Sec | nsu | pep | 0 | 0 | A2h_2*N_3*Se012 | selenocysteine |
| no configuration variants are populated | anh (acyclic) | |||||
| Ser | nsu | pep | 69 | 33 | A2h_2*N012 | serine |
| ?-Ser L-Ser D-Ser | 172 91 9 | 125 69 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 | |||
| Sor | hex | ket | 3 | 2 | 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 | |||
| SPH | nsu* | lip | 5 | 3 | @SPHINGOID | superclass: sphyngoid |
| SPH | 6 | 6 | <ANY> | |||
| Sph | nsu* | sph | 25 | 10 | *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> | |||
| SphC16 | nsu* | sph | 5 | 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 | 11 | 5 | *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 | |||
| 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 | 24 | 10 | *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 | any 4E,8E-sphingadienine |
| Sphd | 35 | 35 | <ANY> | |||
| SphdC18 | nsu* | sph | 5 | 3 | *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 | |||
| Spht | nsu* | sph | 6 | 2 | *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 | any 4E,8E,10E-sphingatrienine |
| Spht | 5 | 5 | <ANY> | |||
| SR9b1SphdC18 | nsu* | sph | 1 | 1 | *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 | 131 | 37 | *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 | 15 | 5 | 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 | 1 | 1 | *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 | 6 | 4 | *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 | 6 | 2 | *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 | 1 | 1 | 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 | 109 | 38 | *OCCCCCCCCCCCCCCCCCC/3=O022222222222222223 | stearic acid (octadecanoic acid) |
| Ste | 217 | 185 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddd | |||
| Subst1 | * | 264 | 124 | @Subst1 | alias: another substituent | |
| peptidoglycan hydroxypyridylhomothreonine < untitled 0 > fusicoccin A aglycon sordaricin glutaminol 2-methylhexa-2Z,4Z-dienoic acid < untitled 1 > 2R,31-dihydroxy dotriacontanoic acid 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid gabosine E 5-(hydroxymethyl)benzene-1,3-diol (2S,3R,4R)-4-hydroxysphinganine-C18 2,5-dihydroxyterephthalic acid 2-methylhexa-2Z,4E-dienoic acid 6-amino-hexanol fusicoccin Q aglycon ISIR-050 aglycon sordaricin B hexa-2Z,4E-dienoic acid (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid 16-O-demethyl 3-epifusicoccin J aglycon 2,3-dihydroxy-undec-4-enoic acid 2,4-dihydroxyhexanedioic acid 2-((S)-oxiran-2-yl)propane-1,2-diol 2-amino-6-methyldec-6-en-1-ol 2-methylhexa-2E,4E-dienoic acid 2-methylhexa-2E,4Z-dienoic acid 2R-hydroxy-pentadec-3E-enoic acid 3,4-dihydroxybenzoic acid, protocatehuic acid 3-methylbut-2-en-1-ol 3-α-hydroxyfusicoccin J aglycon 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 5-pentylbenzene-1,3-diol 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid deacetylfusicoccin A aglycon FC-THF aglycon fusicoccin R aglycon ISIR-005 aglycon tyramine (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 (2R,3R)-2-methylbutane-1,2,3-triol (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,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 (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 2,3-butanediol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-methylbut-3-en-2-ol 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 2R-hydroxynonadecanoic acid 4,6-dimethyl-2-hydroxypyrimidine 5-aminopentanol 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid carnemycin H aglycon crotonic acid hexa-2E,4Z-dienoic acid iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) O-antigen (ID11207) O-linked carbamic acid sebacic acid TBDPS β-D-1-deoxy-amicetose | 42 20 17 16 12 10 9 9 8 8 8 5 4 4 4 4 4 4 4 3 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 | SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O 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[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 NC(=O)CC{4}C(N){5}CO SMILES C\C=C/C=C(/C)\{1}C(=O)O SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}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 O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES CCCCCCCCCCCCCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO SMILES O=C(O)c1cc(O)c({7}C(=O)O)cc1O SMILES C/C=C/C=C(/C)\{1}C(=O)O SMILES O{1}CCCCCC{6}N 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 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 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 C/C=C/C=C\{1}C(=O)O SMILES C/C(CCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C){1}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 CCCCCC/C=C/C(O)C(O){1}C(=O)O SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O SMILES C{2}C(O)([C@H]1OC1){1}CO SMILES CCC/C=C(C)/CCC{2}[C@@H](N){1}CO SMILES C\C=C/C=C(/C)/{1}C(=O)O SMILES C/C=C/C=C(\C)\{1}C(=O)O SMILES CCCCCCCCCCC/C=C/[C@@H](O)C{1}(O)=O SMILES O={7}C(O)C1=CC(O)=C(O)C=C1 SMILES O{1}C/C=C(C)/C 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(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 O{1}C1=CC(CCCCC)=C{3}C(O)=C1 SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O 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 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 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 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 N{1}CCc1cc{6}c(O)cc1 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 C{3}[C@H]({2}[C@@](O)(C){1}CO)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 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 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 C{2}C(O)C(O)C SMILES O{7}C(CCCC[C@H](N){1}C(O)=O)=O SMILES C{2}C(C=C)(C)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 CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES Cc1cc(C)n{2}c(O)n1 SMILES {5}NCCCCC{1}O SMILES C/C=C/C=C/{7}C(O)C/C=C/C=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 C/C=C/{1}C(O)=O SMILES C/C=C\C=C\{1}C(=O)O SMILES CC(C)CCCCC[C@@H](O)C{1}C(O)=O SMILES C({1}O)(N)=O SMILES O={1}C(O)CCCCCCCC{10}C(=O)O SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 | ||||
| Subst2 | * | 113 | 34 | @Subst2 | alias: another substituent | |
| linker uracil-5-carboxylic acid 5-hydroxymethyluracil thymine uracil 25-hydroxy-hexacosanoic acid < untitled 0 > < untitled 1 > 3S-hydroxy-L-asparagine 5-(hydroxymethyl)benzene-1,3-diol carbamic acid methyl ester isolauric acid < untitled 2 > < untitled 3 > (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid 15-hydroxypentadecanoic acid 2,4,6,8-tetramethylhexacosanoic acid 2-(p-tolyl)ethylamine 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxybenzyl alcohol 6-deoxy-HexN biotin heptylamine, 1-aminoheptane isononanoic acid (iso-9:0) < untitled 4 > < untitled 5 > | 42 12 8 8 8 3 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES Cc1c{1}[nH]c(=O)[nH]c1=O SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES CO{1}C(N)=O SMILES CC(C)CCCCCCCC{1}C(=O)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 {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O SMILES Cc1ccc(C{1}CN)cc1 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 CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O SMILES OCc1{7}cc(O)cc(O){2}c1 SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES CCCCCC{1}CN SMILES CC(C)CCCCC{1}C(O)=O SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O | ||||
| Subst3 | * | 12 | 3 | @Subst3 | alias: another substituent | |
| 4-hydroxyphenyl-glycine 2-(4-fluorophenyl)ethanamine < untitled 0 > | 2 1 1 | SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1 SMILES N{1}CCc1ccc(F)cc1 SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O | ||||
| Subst4 | * | 3 | 2 | @Subst4 | alias: another substituent | |
| 3-chloro-4-hydroxyphenyl-L-glycine < untitled 0 > | 2 1 | SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1 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 | * | 3122 | 1452 | @Subst | alias: another substituent | |
| 2-aminobenzamide 2-aminopyridine adenine O-methyl phosphamide (OHPO(NH2)OMe) 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] sordaricin phloretin protein ginsenoside Rh2(R) aglycon 2-methylbut-3-en-2-ol cholesterol < untitled 0 > 3,5-dihydroxydecanoic acid 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol 2-heptyl-4,6-dihydroxybenzoic acid Ac or O-linked Cm β-sitosterol cotylenol isopimara-7,15-diene-2α,3β,19-triol isopimara-7,15-diene-3β,19-diol 3-aminopropanol ergosterol propanolamine rogerson aglycon (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one emodin paulic acid polypeptide α-1,6-mannan backbone (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 caloporoside aglycon egonol flavonol naringenin luteolin mycosporine 4-methylumbelliferone, hymecromone daidzein O-antigen (ID 11994) OPS linker hypoxanthine (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 genistein HT2 toxin N-methyl-4-propyl-L-proline (R)-3-aminobutyric acid (Z)-N-hydroxybut-3-enimidothioic acid 16-hydroxyisopimar-7-en-19-oic acid 2-methyl-hypoxanthine 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol epipyrone aglycon pinoresinol purine < untitled 1 > unidentified C4H8N5 zearalenone (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 17-hydroxy-ricinoleic acid 17-hydroxyoctadec-9E-enoic acid 2,2-dihydroxypropane 6,8-dihydroxy-3-hydroxymethylisocoumarin biotin-PEG6-amine cytogenin eriodictyol F-16438 A aglycon heptane-1,2,3,4,5,6,7-heptol phialotide A, B, C, D aglycon repeating units of teichoic acid (IDs 12361-12363) virescenoside V, Z14 aglycon (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 2-methylbenzene-1,4-diol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid ascosteroside C aglycon (2R,3S,4E)-4-sphingenine-C18 3,4'-dihydroxyflavone 4'-hydroxy-6-methylflavone 4,15'-dihydroxyfarnesyltoluquinol 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 6-hydroxyflavone 6-hydroxypurine 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7-hydroxyflavone 7-oxoisopimara-8(9),15-diene-3β,19β-diol 8-hydroxy-6-methylflavone citronellal corynomycolic acid ECA (ID 32158) erinacine A aglycon mogrol O-antigen phenylacetic acid phialotide F, G, H aglycon R-(-)-mellein resveratrol tetradecane-1,13-diol (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (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 (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (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 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 16-hydroxynorisopimar-7-en-4-ol 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-hydroxyoleic acid 3-phenylpropanoic acid 9-decen-1-ol cerebronic acid deoxyneofusapyrone aglycon dimerumic acid epicoccamide A, B, C aglycon fusapyrone aglycon nicotinic acid nicotinic acid (N-linked) oleandolide oxalic acid piceol < untitled 2 > teichoic acid (ID 12057) tyrosol xanthohumol (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one 11-chloroarcyriaflavin A 2'-hydroxyflavone 2,4-dihydroxyphenol 2-hydroxyoctadeca-6,10-dienoic acid 2R-hydroxy-tetracos-17Z-enoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 3',4'-dihydroxyflavone 3,6-diisopropylpyrazine-2,5-diol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 4'-hydroxyflavone 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 5,4'-dihydroxyflavone 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,8-dihydroxy-3-methylisocoumarin acremonin A akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon alternariol arcyriaflavin A arm-biotin branched arabinan burnettramic acid A aglycon carnemycin A, B, C aglycon citral colletobredin aglycon dermocybin diorcinol dolichol flavaprenin fusicoccin Q aglycon galactomannan honokiol imperialine malfilamentoside A aglycon malvidin-4-vinylcatechol naphtalene-1,6-diol naphthalene-1,8-diol oxidized xylose deuterated derivative protein (VSG) pyridin-1-ium-3-carboxamide sandaracopimara-8(14),15-diene-3β,7α,19-triol < untitled 3 > sporuloside aglycon stillingic acid taurine trichobrasilenol unspecified moiety uracil virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon (+)-corynomycolic acid (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid 2,3-butanediol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-hydroxy-21-methyltricosanoic acid 25R-furost-5-en-3β,22α,26-triol 3,5,7-trihydroxy-coumarin 3,7β-dihydroxy-18β-glycyrrhetinic acid 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid aspergillusene A biotin brassicasterol chrysin djalonensone dodecan-2S-ol ent-16β-hydroxybeyeran-19-oic acid erinacine B aglycon erinacine C aglycon erinacine Q aglycon fomitoside H, I aglycon fomitoside K aglycon isoxanthohumol lumichrome metacrylic acid N-methyl-L-proline neosolaniol pinocembrin propane-2,2-diol scirpenol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > stemphol tetradecan-2-ol tetradecane-2,13-diol urdamycinone E aglycon virgineone aglycon α-mycolic acid (+)-taxifolin (2-hydroxyethyl)trimethylammonium (2-methoxy-6-vinylphenyl)methanol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (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,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (R)-3-hydroxy-undecanoic acid (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (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-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (Z)-6-hydroxyaurone 1,2-dehydrovirgineone aglycon 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-O-demethyl 3-epifusicoccin J aglycon 18-hydroxylinoleic acid 19-hydroxyisopimara-7,15-dien-3-one 2',5'-dihydroxyflavanone 2'-hydroxyflavanol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4,5-trimethylresorcinol 2,4-dihydroxybenzophenone 2,5,6-trimethylresorcinol 2,5-dimethylresorcinol 2,6-naphthalenediol 2-(2-hydroxyphenyl)-ethanol 2-(2-hydroxyphenyl)acetic acid 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-chloroadenine 2-deoxystreptamine 2-octyl-4,6-dihydroxybenzoic acid 2-phenyl-4-hydroxy-6-methylchromane 22-dihydroergosterol 2E,4E-decadienoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 3'-hydroxyflavanol 3,15,16-trihydroxyhexadecanoic acid 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,4-dehydro-6-hydroxymellein 3,4-dihydroxybenzaldehyde 3,5,7-trihydroxychromone 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3-aminobutyric acid 3-hydroxy-26-oxo-kijanolide 3-methoxy-8-methylnaphthalene-1,2-diol 4',5'-dihydro-4'-hydroxyascochlorin 4'-hydroxy-6-methylflavanone 4'-hydroxyflavanone 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 5,6,8-trihydroxy-3-methylisocoumarin 5-hydroxy-2-decenoic acid 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6-hydroxyflavanone 7-hydroxy-4-methylcoumarin 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methylocta-2Z,4E-dienoic acid 9-dehydroxyeurotinone a-pyrrolidinose form of Pse5Ac7NR3HOBut acrylic acid Am,1-cyclo-D-ManaN3NAmA aquayamycin-type angucycline baicalein burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 carnemycin H aglycon caryan (ID 12525) chrysopanol cichorigenin cladosporin colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon cotylenol epimer curcumin 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 deca-4,6,8-triyne-1-ol desmethylasporyergosterol desmethylasporyergosteron di(2-hydroxyethyl)amine dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon enfumafungin aglycon epifusicoccin H aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon eurobenzophenone C fisetin fomitoside E aglycon formononetin fridamycin E 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 H aglycon fusicoccin S aglycon geraniol gliocladinin C aglycon glucan moiety gotjawaside aglycon H or O-methylphosphamide halorosellin B aglycon hydroquinone TIIA hypoxyloside G aglycon indigotide A aglycon indigotide G, H aglycon inner core isobutanol isorhamnetin L-erythronic acid 1,4-lactone L-threonic acid 1,4-lactone macrosporin magnolol malvidin mericeramide A aglycon mericeramide B aglycon morusin mutilin myrothecoside aglycon N-(2-hydroxybenzyl)acetamide N-(2-hydroxyphenyl)-2-hydroxyacetamide N-(2-hydroxyphenyl)acetamide N-(3,4-dihydroxyphenyl)acetamide neoruscogenin norlichexanthone O-antigen (ID 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 30648) O-antigen ID 11706 O-antigen ID 11708, 11710 octadec-9E-ene-1,18-diol octadecane-1,2-diol orthosporin peptide phenylethanol phialotide E aglycon questin resorcinoside A aglycon rubrofusarin Saccharomyces glycoprotein scyllo-quercitol (1-deoxy-scyllo-inositol) < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > solasodine sordarin C aglycon sordarin E aglycon sporormielloside aglycon sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon stigmasterol teichulosonic acid (ID 11779) unidentified 12-hydroxytridecenoic acid urdamycinone B aglycon vibo-quercitol (1-deoxy-myo-inositol) virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z5 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon xylapapuside B aglycon (+)-abscisic acid (10E,12Z)-carnemycin B aglycon (10Z,12E)-carnemycin B aglycon (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 (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (2R,3E)-2-hydroxy-3-decenoic acid (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S) or (2R) O-methylphosphamide (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (2S,3R,4E,8E)-2-amino-9-methylheptadeca-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-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,4S)-N-(1-carboxyethyl)alanine (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (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 (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (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 (E)-2-ethylbut-2-enoic acid (E,E)-farnesol (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3-hydroxyundecanoic acid (S)-torosachrysone (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one -3,4)aDGlcp(1- moiety 1,11-dichloroarcyriaflavin A 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxyversicolorin B 1-tetradecanol 10-hydroxyundecanoic acid 10R-hydroxystearic acid 11-hydroxyoctadeca-7E,9E-dienoic acid 12',13'-trans-14',15'-dihydrobacillaene B aglycon 12-hydroxytrichobrasilenol 12β-hydroxyisorhodeasapogenin 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) 14R-hydroxypalmitic acid 15,16-dihydroxyisopimar-7-en-19-oic acid 1α-hydroxy-ent-13-epi-manoyl oxide 2',3-dihydroxy-5'-methylchalcone 2,2-dihydroxyacetic acid 2,2-dimethylchromen-6-ol 2,3,4-trihydroxybutanoic acid 2,3-butandiol 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-nonyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-phenylethanamine 2-sulfomalonic acid 21β-hydroxyursolic acid 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 23-amino-tetracosane-2,3,22-triol 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxynonadecanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3'-hydroxy-6-hydroxymethylflavanone 3,4-dihydroxybenzoic acid, protocatehuic acid 3,5-dihydroxycinnamic acid 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-aminopropan-1-ol 3-dihydroalisol A 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-13E-eicosenoic acid 3-hydroxy-5-methyl phenol 3-methyl-acetobenzene-2,4-diol 3-methylnaphthalene-1,6,8-triol 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3′-azido-3′-deoxythymidine 4'-hydroxy-6-hydroxymethylflavanone 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,8,12,16,20-pentamethyltricosanol 4-aminobutyric acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-methylresorcinol 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one 5,6-dihydroxymellein 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2-methylchroman-4-one 5,7-dihydroxy-2-propylchromone 5,8-tetradecadienoic acid 5-(hydroxymethyl)benzene-1,3-diol 5-chloro-6-hydroxymellein 5-ethyl-2-methylbenzene-1,3-diol 5-heptylresorcinol 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid 5-hydroxymethyluracil 5-hydroxypentanoic acid 5-hydroxyurdamycin B aglycon 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one 5α-lanosta-8,24-diene-3α,21-diol 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-hydroxymusizin 6-prenylapigenin 7-desmethyldeoxyneofusapyrone aglycon 7-hydroxycoumarin 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 8-aminooctanol 8-hydroxydeca-2E,4Z-dienoic acid 8-methoxynaphthalene-1,6-diol 8-prenylapigenin 9-methoxycarbonylnonyl alaninol alisol F alisol G alizarin asperalacid E aglycon asperflavin asperfuran Aspergillus glycoprotein auxarthonoside aglycon batatasin III beauverichelin A aglycon brasilane E aglycon burnettramic acid B aglycon but-3-enohydroximol calcitriol campesterol carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan chartarlactam D aglycon chromane moiety cordyol C dactylfungin A aglycon dactylfungin B aglycon debenzoylpaeoniflorigenin deca-2E,4E,6E-trienoic acid decarboxyhydroxycitrinone delphinidin denthyrsinin dermochrysone digoxigenin diplopimarane dodec-2E-enoic acid dodecan-2-ol dodecane-1,11S-diol dunnianoside B aglycon ECA (ID 11055) elaeicolaside A aglycon epicoccamide D aglycon erinacine P aglycon erinacine R aglycon fomitoside C aglycon fulicinerine fumigatoside B aglycon fumigatoside C aglycon fumigatoside D aglycon fumihopaside A aglycon fumihopaside B aglycon ganosinoside A aglycon gigantol gliocladinin D aglycon glycyrrhetinic acid glyscavin A aglycon glyscavin B aglycon glyscavin C H, sugar residue or OS unit halosmysin C aglycon hebevinoside aglycon heptadec-8E-ene-2,16-diol heptadec-9E-ene-1,16-diol hexadec-7Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol hexadecanol hormodin 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 indigotide B aglycon indole-3-acetic acid iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) isoangustone A isocoumarin moiety isotorachrysone juglanthraquinone A krasilnikolide A aglycon kurarinone L-leucinol lactyl-peptide machaerinic acid macrolactin A mannan backbone polysaccharide (ID 12034) mannan core matairesinol methoxycarbonyldiorcinol methylacetophenone morin mycophenolic acid myrotheside C aglycon myrotheside D aglycon N-(2-hydroxyethyl)-2-aminoethylphosphonic acid N-(diaminomethylidene)formamide naphtalene-1,8-diol nerolidol nidurufin nigakinone nigrosphaerin A aglycon nitrile O-polysaccharide octa-2E,4E,6E-trienoic acid oleanolic acid ophioglonin orbiocrellin A aglycon pelargonidin penostatin F penostatin I pentadecan-7-ol pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon phenolphtiocerol phlorobutyrophenone pinicolic acid C pityriacitrin D aglycon porphyra-334 protein CSP, MSP-1 to MSP-10 protobioside aglycon puniceusine O aglycon R-(-)-5-hydroxymellein R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one raffinose aldehyde in hydrate form regiolone repeat unit of EPS (ID 12344) repeating units of teichoic acid (IDs 12356-12359) resorcinoside V aglycon Rh4 aglycon S39163/F–I aglycon scillarenin A silybin A silybin B < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > < 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 > solamargine aglycon sordarin D aglycon sordarin F aglycon sphinga-4E,8E-dienine spirosta-5,20-diene-3β-ol stigma-5-ene-3β-ol strophanthidin teichoic acid (ID 12445) teichoic acid (ID 12447) teichoic acid (ID 12449) teichoic acid (ID 12451) teichulosonic acid (ID 11774) tenellin terezine L aglycon tetrabromobisphenol A tetradecane-1,14-diol torosachrysone trachyloban-19-oic acid tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichoacorside A aglycon trichosordarin A aglycon urdamycin A aglycon 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 vanillic acid versicolorin B water elimination product of the aldehyde xanthorin xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon YM-202204 aglycon α-D-5-deoxy-5-methylthio-xylofuranose ω-hydroxyxanthorin | 253 78 74 66 44 38 36 33 32 28 28 27 26 25 19 19 18 18 17 17 17 16 16 16 16 15 15 15 15 15 14 14 14 14 14 13 13 12 12 12 12 11 10 10 10 10 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 C1=CC={2}C(C(=C1)C(=O)N)N SMILES N{2}c1ccccn1 SMILES Nc1ncnc2[nH]{9}cnc12 SMILES C1=NC2=NC=NC(={9}C2N1)N SMILES {1}OP(OC)(N)=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 O=C(C1={6}C(C={4}C(C={2}C1O)O)O)CCC2=CC={54}C(O)C=C2 SMILES C/C(C)=C\CC{20}[C@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@@](C)(C)C2CC[C@]34C SMILES C=C{2}C(C)(C)O 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 C/C(=C\C[n+]2cnc1[nH]{5}cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C 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 CCCCC{5}C(O)CC(O)C{1}C(O)=O 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 CCCCCCCCC/C(C)=C/{7}C(O)C/C=C/{3}C(O){2}C(N){1}CO SMILES O{6}C1={5}C{4}C(O)=CC(CCCCCCC)=C1{7}C(O)=O 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 COC{1}[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3{6}[C@@H](O){5}[C@H](O)[C@@H]2C SMILES C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3({19}CO)C)O)C3CC=C2C1)C=C SMILES C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CC{3}C(O)[C@]3(C){19}CO SMILES NCC{1}CO SMILES O{3}[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 SMILES O{1}CCCN 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 C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)={7}C(O){6}C(O)=C2 SMILES O{1}C(C=C(C=C1C(C2=C3{8}C(O)=C{6}C(O)=C2)=O)C)=C1C3=O SMILES C/C=C(N=C=S)/{1}C(=O)O SMILES CC({28}CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4{7}[C@H](O)[C@@H]2O[C@@]23C{3}[C@@H](O)CC[C@]3(C)C4CC[C@@]56C SMILES C{23}[C@H](CCCCCCCCCCCCCCCC1=C({1}C(O)=O){3}C(O)=CC=C1)O SMILES COC1=C2C(=CC(=C1)CC{10}CO)C=C(O2)C3=CC4=C(C=C3)OCO4 SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3 SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13 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 CO/C1={3}C(O)/CC(O)(CO)CC1=O SMILES CC1=CC(OC2=C1C=C{7}C(O)=C2)=O SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3 SMILES O=c1[nH]cnc2{9}[nH]cnc12 SMILES O=c1nc[nH]c2{9}[nH]cnc12 SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3 SMILES CC1=C[C@@H]2[C@]([C@@]3(C){4}[C@H](O){3}[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=O SMILES CCC[C@@H]1C[C@@H]({1}C(=O)O)N(C)C1 SMILES C[C@H](CC(=O){1}O)N SMILES C{3}[C@@H](N)C{1}C(O)=O SMILES C=CC/C({1}S)=N/O SMILES C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C{16}CO)C3 SMILES Cc2n{9}c1[nH]cnc1c(=O)[nH]2 SMILES C[C@@]1(CCC2[C@@](C)(CCC([C@@]3({19}CO)C)=O)C3CC=C2C1)C=C SMILES CC(CCC{32}(O){33}C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1 SMILES CCC(CC(/C=C({28}C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=C{4}C(O)={3}C(C(O1)=O))C)C)C SMILES O{54}C1=C(OC)C=C(C2C3COC(C4=CC(OC)={104}C(O)C=C4)C3CO2)C=C1 SMILES c2ncc1nc{9}[nH]c1n2 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O SMILES C[C@H]1CCCC(CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)=O SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C{17}C(O)CCCC{12}C(O)C/C=C/CCCCCCC{1}C(=O)O SMILES C{17}C(O)CCCCCC/C=C/CCCCCCC{1}C(O)=O SMILES C{2}C({52}O)(O)C SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12 SMILES O=c1oc(CO)cc2c{6}c(O)cc(O)c12 SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO)[C@@]1([H])NC(=O)N2 SMILES COc2cc(O)c1c(=O)oc({9}CO)cc1c2 SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12 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 C{23}[C@H](CCCCCCCCCCCCCC(=O)CC1=C({1}C(O)=O){3}C(O)=CC=C1)O SMILES O{1}CC(O){3}C(O)C(O)C(O)C(O)CO SMILES O{17}C(C(CC)C)C(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 C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)({19}CO){3}[C@@H](O){2}[C@H](O)C[C@]1(C)[C@H]2CC3 SMILES Cc1cc(O)cc{1}c1O SMILES O={10}C(O)CCCCCCC{2}[C@H](O){1}C(=O)O SMILES O=C(O)CCCCCCC{2}[C@H](O){1}C(=O)O 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 CCCCCCCCCCCCC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)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 C/C(CC/C=C(C)/CC/C=C(C)\{65}CO)=C\CC1=C{1}C(O)=C(C)C={4}C1O SMILES N=c1cc{1}[nH]cc1C(=O)O SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC=CC=C3 SMILES OC1=NC=NC2=C1N={9}CN2 SMILES O{6}C1=NC=NC2=C1N={9}CN2 SMILES O=C1CC(C2=CC=CC=C2)OC3=C1{5}C(CO)=C{7}C(O)={8}C3O SMILES O=C1C=C(OC2=C1C=C{7}C(O)=C2)C3=CC=CC=C3 SMILES C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CC{3}C(O)[C@]2(C){19}CO)=C1C3=O SMILES O=C1C=C(OC2=C1C=C(C)C={8}C2O)C3=CC=CC=C3 SMILES C/C({8}CO)=C/CCC(C{1}C(O)=O)C SMILES CCCCCCCCCCCCCCCC{2}C(O)C(CCCCCCCCCCCCCC){1}C(=O)O SMILES CC(C)/C3=C/2\C1=C\C=C(C=O)/C{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 SMILES C[C@@H](CC{24}[C@H](O){25}C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC{3}[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C SMILES O={8}C(O)CC1=CC=CC=C1 SMILES C1=CC=C(C=C1)CC(=O){1}O SMILES O{17}C(/C(C)=C/C({21}C(O)C(CC)C)C)C(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 C[C@@H]1CC2=CC=C{8}C(O)=C2C(O1)=O SMILES O{54}C1=CC=C(/C=C/C2=C{3}C(O)=C{5}C(O)=C2)C=C1 SMILES C{13}C(O)CCCCCCCCCCC{1}CO 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@]25/C=C\[C@]34OO5 SMILES C/C(CCCCCCCCCCCC)=C\CC/C=C/{3}[C@H]({2}[C@H]({1}CO)N)O SMILES O{3}[C@@H]({2}[C@H]({1}CO)N)C/C=C/CC/C=C\CCCCCCCCC SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=C{4}C(O)={3}C(O)C1=O SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=C{4}C(O)={3}C(O)C1=O)C SMILES C/C=C/CCC1=CC2=C(C(O1)=O){8}C(O)={7}C(O){6}C(O)=C2 SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)=C{6}C(O)={5}C2O SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)=C{6}C(O)=C2 SMILES O={1}C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 SMILES C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(C{16}CO)C3)([H]){4}[C@](C)(O)CCC1 SMILES CCCCCCCCCCCCCCCC1=C({7}C(O)=O){2}C(O)=C{4}C(O)=C1 SMILES CCCCCCCC/C=C\CCCCCC{2}C(O){1}C(O)=O SMILES O={1}C(CCC1=CC=CC=C1)O SMILES C=CCCCCCCC{1}CO SMILES CCCCCCCCCCCCCCC/C=C/{2}[C@@H](O){1}C(O)=O SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=C{4}C(O)={3}CC(O1)=O)C)C)C)C SMILES C/C(C{11}CO)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(C{61}CO)\C)=O)O)=O)O)=O SMILES CC1C(/C(C(N1C)=O)={6}C(O)\C(CCCCCCCCCCCCC{21}CO)C)=O SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=CC({3}C={2}C(O)O1)=O)C)C){27}CO)C SMILES O={1}C(O)C1=CN=CC=C1 SMILES O=C(O)C1=C{51}[N+]([H])=CC=C1 SMILES C[C@H]2C[C@@]1(CO1)C(=O)[C@H](C){6}[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C){12}[C@@H](O)[C@H](C){14}[C@H]2O SMILES O=C(O){1}C(=O)O SMILES CC(C1=CC={4}C(O)C=C1)=O SMILES CCCCCC{8}[C@@H](O)C/C=C\CCC{1}C(=O)O SMILES 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| Suc | nsu* | 106 | 24 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
| Suc | 85 | 73 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda | |||
| Sug | sug | 219 | 109 | alias: any monosaccharide | ||
| 5-methylthio-xylose Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C 6-deoxy-3-hydroxy-arabino-hexose anhKdo xylo-hexos-4-ulose derivative 5-methylthioribose 2,3,4-triamino-2,3,4-trideoxy-L-arabinose 2,3,6-trideoxy-3-amino-D-ribopyranose ??anhKdo? tricyclic uronic acid β-D-1-amino-1-deoxyribofuranose D-gluconic acid methylthiolincosamide anhMan-ol1d bD4dthrHexp4enodialdose (2-amino-2-carboxyethyl)thiolincosamide 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose 2-hydroxyethylthiolincosamide 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) 6-deoxy-5C-methyl-lyxo-hexose 1-amino-1,6-dideoxymannose, 1-aminorhamnose 1-deoxy-amicetose 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid 3,6-dideoxy-ribo-heptose 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid D-erythronic acid 1,4-lactone D-xylonic nitrile < untitled 0 > xDManaN1N (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose 1-deoxy-tetritol 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid 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-hexos-4-ulose 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose 3-deoxy-D-manno-heptulosonic acid 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-Hepp 6-deoxy-Hex cinerulose A cinerulose B Glc or Gal (unclear) Glc, Man or Gal glucitol diacetal L-aculose < untitled 1 > < untitled 2 > α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose β-D-1-amino-1-deoxyribopyranose β-D-5-methylgalacturonic acid | 25 17 14 10 10 7 6 6 6 6 6 5 5 4 4 3 3 3 3 3 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 | SMILES O{1}[C@@H]1[C@@H]([C@H]([C@@H](CSC)O1)O)O SMILES OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O){3}[C@@H](O){4}[C@@H]3O SMILES C[C@H]1O{1}[C@@H](O)[C@@H](O){3}C(O)(O){4}[C@@H]1O SMILES CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O){1}[C@@H](O)O[C@@H]4{6}CO SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCCl SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCO SMILES CSC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O{1}[C@@H]1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)CO1 SMILES C[C@H]([C@H]({3}[C@H]1N)O)O{1}C(C1)O SMILES O{6}[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3{2}[C@H]2O SMILES OC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O=C(O)[C@H](O)[C@@H](O){4}[C@H](O)[C@H](O)CO 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 O{1}[C@@H]1OC(C=O)=C{3}[C@@H](O){2}[C@@H]1O SMILES C[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}[C@H](N){11}C(=O)O)[C@H](O)[C@@H](O)[C@H]1O SMILES C[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O SMILES O{1}C1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)[C@@H](C)O1 SMILES C{7}[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}CO)[C@H](O)[C@@H](O)[C@H]1O SMILES O{1}[C@@H]1[C@@H]([C@H]([C@]2([C@@H](C{7}[C@H]([C@]([C@H]2O)(C)O)O)O1)O)O)O SMILES C[C@@]1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES C[C@@H]1O{1}C(O)[C@H](O)[C@H](O)[C@H]1O SMILES C[C@@H](O1)[C@@H](O)CC{1}C1 SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 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 O{1}[C@@H]1[C@@H]({3}[C@H]([C@@]([C@@H](C)O1)({5}[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O SMILES N{3}[C@H]1C=C(C(O)=O)O{1}[C@@H](O){2}[C@H]1N SMILES O{1}[C@H]1{2}[C@H](C{4}[C@H](C(C{7}CO)O1)O)O SMILES O{7}CC[C@H]({4}[C@H](C1)O)O{1}C(O){2}[C@@H]1O 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 O{8}[C@H]({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO SMILES O=C1[C@H](O){3}[C@H](O)CO1 SMILES N#C{2}[C@H](O){3}[C@@H](O){4}[C@H](O){5}CO SMILES O[C@@H]1{1}[C@@H]O[C@@H](C)[C@@H]1O SMILES O{1}[C@H]1{2}[C@H]([C@H](C{5}[C@](CO)(O)O1)O)N SMILES O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O SMILES C{2}C(O)C(O)CO SMILES O=C([C@@]12OC[C@@H](O)[C@H](O2){4}[C@H](O)C1)O SMILES O{1}[C@@H]1{2}[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N SMILES O{1}C1{2}C(N){3}C(C(C(C)O1)=O)O SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N SMILES O{1}[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O SMILES O=C([C@]1(C[C@H]({4}[C@H]([C@H](O1)CO)O)O)O)O SMILES C[C@H]1O{1}[C@@H](O)C[C@](C)(N){4}[C@H]1N SMILES C[C@H]1O{1}[C@@H](O)C[C@](C)(N(=O)=O){4}[C@H]1N SMILES CC({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)N)N SMILES CC1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES C[C@H]1C(=O)CC{1}[CH](O1)O SMILES O{1}C(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O SMILES C[C@@H]1O{1}[C@@H](O)CCC1=O 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 NC[C@H]1O{1}[C@H](O)[C@H](N)C[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 O={6}C(O)[C@](C)1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O){4}[C@H]1O | ||||
| SUG | * | sug | 77 | 37 | superclass: any monosaccharide | |
| SUG | 154 | 94 | <ANY> | |||
| Tag-onic | hex | ket | 2 | 1 | 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 | 1 | 1 | ?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) | |||||
| 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) | |||||
| Tet | tet | sug | 0 | 0 | alias: tetrose | |
| no configuration variants are populated | ???? (acyclic), ???? (furanose) | |||||
| Thr | nsu | pep | 64 | 25 | A21m_2*N0113 | threonine (2S,3R) |
| ?-Thr L-Thr D-Thr | 206 72 1 | 160 65 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 | 18 | 11 | 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 | 4 | 4 | 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) | |||||
| Tig | mva* | lip | 4 | 1 | *OCC=^ECC/4C/3=O00133 | tiglic acid ((E)-2-methylbut-2-enoic acid) |
| Tig | 61 | 57 | [CH3]/[CH]=[C]([CH3])/[C](=O)O aDDdd | |||
| Tyr | nsu | pep | 3 | 3 | 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 | 43 | 19 | ?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 | |||
| Und | mva* | alk | 12 | 8 | *OCCCCCCCCCCC22222222223 | undecanol |
| Und | 27 | 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd | |||
| Vac | mva* | lip | 6 | 3 | *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 | 8 | 3 | 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 | |||
| Vl | mva* | lip | 3 | 3 | *OCCCCC/3=O02223 | valeric acid |
| Vl | 7 | 7 | [CH3][CH2][CH2][CH2][C](=O)O adddd | |||
| Xul | pen | ket | 14 | 10 | 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 | 946 | 228 | ?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 | 3346 808 147 133 73 56 42 40 18 10 10 6 4 3 3 2 1 1 | 2216 352 116 109 38 54 26 27 7 8 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 | 7 | 7 | 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 | |||
| XylN-onic | pen | opn | 16 | 3 | 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 | 9 | 6 | ?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 15 7 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
1,6anhGlc 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 1 1 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
1,6dGul hex ald 1 1 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 3 3 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 14 7 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 8 5 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 8 5 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
15HOPam nsu lip 5 3 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
17HOBeh nsu lip 8 8 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 2 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
17HOLin mva lip 43 7 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 312 79 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 10 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 6 3 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 2 1 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 26 11 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
1dEry-ol tet ol 29 11 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]
1dGal hex ald 2 2 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 34 20 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 10 10 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 1 1 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
1dThre-ol tet ol 1 1 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
2,15,16HOPam nsu lip 14 7 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
2,4HO3,3,4MePro-5-oxo nsu 1 1 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 13 5 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 11 11 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 10 4 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 4 3 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
2,6daraHex 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
2,6dlyxHex3N 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-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 23 9 0222222222222222222222222213 1 *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O 27-hydroxy-octacosanoic acid
-> ?-27HOMon 84 77 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 2 2 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
2daraHexA hex ald 5 4 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
2dRib pen ald 11 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 2 2 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
2HOC13 nsu lip 3 1 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 7 4 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
2HOC16={t3} nsu lip 35 13 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 58 18 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
2HOGlt nsu 1 1 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 56 31 012222222223 1,2 *1OCC^XCCCCCCCCCC/4O*2/3=O 2-hydroxy-dodecanoic acid
-> ?-2HOLau 60 53 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 56 16 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 3 3 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 56 17 01222222222223 1,2 *1OCC^XCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-tetradecanoic acid
-> ?-2HOMyr 36 36 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> S-2HOMyr 12 12 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 139 35 0122222222222223 1,2 *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-hexadecanoic acid
-> ?-2HOPam 50 50 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 102 32 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 8 4 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* 1 1 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* 4 4 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 7 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)
3,4HOiC15 nsu lip 1 1 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 6 5 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
3deryPen pen ald 73 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
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 1 1 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)
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
3HO2,3MePro-5-oxo nsu 4 4 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 15 15 anodNdd 1 [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O)
3HO3MeGlt nsu 2 2 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 18 5 02122222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-icosanoic acid
-> ?-3HOAch 41 22 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 3 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 2 1 0212222222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-docosanoic acid
-> ?-3HOBeh 4 2 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 291 143 0213 1 *1OCCC^XC/5O*3/3=O 3-hydroxybutanoic acid
-> ?-3HOBut 198 150 adod 1 [CH3][CH](O)[CH2][C](=O)O
-> R-3HOBut 170 166 adod 1 [CH3][C@@H](O)[CH2][C](=O)O
-> S-3HOBut 137 127 adod 1 [CH3][C@H](O)[CH2][C](=O)O
3HOC13 nsu lip 6 3 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 5 4 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 2 2 021222222222223 1 *1OCCC^XCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-pentadecanoic acid
-> R-3HOC15 7 7 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
3HODco nsu lip 207 77 0212222223 1 *1OCCC^XCCCCCCC/5O*3/3=O 3-hydroxy-decanoic acid
-> ?-3HODco 222 129 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HODco 107 48 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOHxo nsu lip 11 7 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 6 4 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 11 8 021222222222133 1 *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O 3-hydroxy-iso-pentadecanoic acid
-> R-3HOiC15 12 11 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOiC15 11 10 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOiMar nsu lip 47 19 02122222222222133 1 *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O 3-hydroxy-iso-heptadecanoic acid
-> ?-3HOiMar 40 22 adodddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOiMar 34 19 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 2 1 02122222222133 1 *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O 3-hydroxy-iso-tetradecanoic acid
-> ?-3HOiMyr 8 4 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 1 1 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 326 103 021222222223 1 *1OCCC^XCCCCCCCCC/5O*3/3=O 3-hydroxy-dodecanoic acid
-> ?-3HOLau 320 148 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOLau 231 95 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOMar nsu lip 15 5 02122222222222223 1 *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-heptadecanoic acid
-> ?-3HOMar 10 8 adodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOMyr nsu lip 1177 218 02122222222223 1 *1OCCC^XCCCCCCCCCCC/5O*3/3=O 3-hydroxy-tetradecanoic acid
-> ?-3HOMyr 1475 503 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOMyr 796 274 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOOco nsu lip 11 7 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 294 64 0212222222222223 1 *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-hexadecanoic acid
-> ?-3HOPam 197 125 adoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOPam 104 64 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 1 1 022 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 103 23 021222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-stearic acid
-> ?-3HOSte 179 92 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 52 23 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 12 8 02022222222223 1 *OCCCCCCCCCCCCCC/5=O/3=O 3-oxo-tetradecanoic acid
-> 3oxoMyr 29 22 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
4,7anhKdo oct* ket 15 5 00211112 2 A?d1122h_4-7 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
-> ?-4,7anhKdo? 4 4 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 3 2 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 15 8 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 1 1 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)
4deryHex4enA hex ald 6 6 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 3 3 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
4dthrHex4en hex ald 4 2 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 13 11 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 7 4 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 2 2 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 3 2 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 3 3 0222 1 *1OCCCCO*4/3=O 4-hydroxybutanoic acid
-> 4HOBut 37 37 addo 1 [CH2](O)[CH2][CH2][C](=O)O
4HOBz nsu* 2 1 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* 1 1 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
6dallHep hep ald 0 0 1111122 1 ?2222dh 6-deoxy-allo-heptose
6dAlt hex ald 51 22 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 10 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 1 1 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 18 12 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
6daraHexN-4-ulo hex ald 1 1 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
6dgalHep hep ald 3 2 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
6dgulHep hep ald 5 3 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 7 4 1111122 1 ?1212dh 6-deoxy-ido-heptose
-> b-D-6didoHepp 6 5 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
6dmanHep hep ald 48 17 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 2 2 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 258 95 111113 1 ?1112m 6-deoxytalose
-> a-L-6dTalp 360 284 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
6dTal3N hex ald 0 0 111113 1 ?1112m_3*N 3-amino-3,6-dideoxytalose
6dTalN hex ald 15 5 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
6dxylHex-4-ulo hex ald 1 1 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
6dxylHexN-4-ulo hex ald 45 9 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 5 3 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 19 10 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 3 3 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)
9b1SphdC19 nsu* sph 84 14 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
Abe hex* ald 48 23 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
Ac mva* 18421 3381 03 1 *OCC/3=O acetic acid
-> Ac 28632 13603 ad 1 [CH3][C](=O)O
Ach mva* lip 2 2 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 13 4 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* 22 6 022 1 *1OPCCN*3/3O/3=O 2-amino-ethylphosphonic acid
-> Aep 38 32 adn 1 [CH2](N)[CH2][1P](=O)(O)O
aiVl mva lip 12 4 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 437 125 013 1,2 A2m_2*N alanine
-> D-Ala 443 261 and 1 [CH3][C@@H](N)[C](=O)O
-> L-Ala 437 389 and 1 [CH3][C@H](N)[C](=O)O
-> ?-Ala 223 136 and 1 [CH3][CH](N)[C](=O)O
ALK mva* alk 26 15 1 @ALKYL superclass: alcohol residue (alkyl)
-> ALK 83 75 <ANY> 1
All-ol hex ol 0 0 211112 1 h2222h allitol
All1N5NA hex ald 37 9 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 4 3 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* 9 5 212 1 *OCC=C allyl alcohol
-> Allyl 88 88 oDD 1 [CH2]=[CH][CH2]O
aLnn mva* lip 1 1 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 84 26 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 47 21 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
Am mva* 113 62 13 1 *OCC/3=N acetimidic acid (HO-C(=NH)-CH3)
-> Am 230 214 ad 1 [CH3][C](=N)O
Ami hex ald 1 1 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
Api pen ald 1 1 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
Apigenin nsu* 8 7 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 3024 158 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 749 160 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-Araf 748 476 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-D-Araf 207 99 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-D-Araf 113 62 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 99 80 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 43 40 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Arap 43 18 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 42 36 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 25 20 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 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-?-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? 1 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-?-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 68 36 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)
Ara4N pen ald 220 71 11112 1 ?122h_4*N 4-amino-4-deoxyarabinose
-> b-L-Arap4N 435 340 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
-> a-L-Arap4N 17 14 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-?-Arap4N 16 12 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
-> 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
Asc hex* ald 9 6 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 77 52 0120 1,2,4 A2dA_2*N_4*N asparagine
-> ?-Asn 206 205 andN 1 [C](=O)(N)[CH2][CH](N)[C](=O)O
-> L-Asn 97 90 andN 1 [C](=O)(N)[CH2][C@H](N)[C](=O)O
Asp nsu pep 6 6 0120 1,2,4 A2dA_2*N aspartic acid
-> D-Asp 16 16 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 4 4 anda 1 [C](=O)(O)[CH2][C@H](N)[C](=O)O
aThr nsu pep 11 6 0113 1,2 A22m_2*N allothreonine (2S,3S)
-> D-aThr 64 63 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
-> L-aThr 2 2 anod 1 [CH3][C@H](O)[C@H](N)[C](=O)O
Beh mva* lip 3 2 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* 29 8 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
Bu mva* alk 11 8 2223 1 *OCCCC butanol
-> Bu 24 24 oddd 1 [CH3][CH2][CH2][CH2]O
But mva* lip 55 20 0223 1 *OCCCC/3=O butyric acid
-> But 38 38 addd 1 [CH3][CH2][CH2][C](=O)O
Bz mva* 5 1 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
C12={5} mva* lip 2 2 022211222223 1 *OCCCCC=^XCCCCCCC/3=O dodec-5-enoic acid
-> C12={5} 9 9 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
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 2 2 0222222222223 1 *OCCCCCCCCCCCCC/3=O tridecanoic acid
-> C13 4 4 adddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={5} mva* lip 1 1 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 3 2 02222112222223 1 *OCCCCCC=^XCCCCCCCC/3=O tetradec-6-enoic acid
-> C14={6} 2 2 addddDDddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C14={7} mva* lip 6 4 02222211222223 1 *OCCCCCCC=^XCCCCCCC/3=O tetradec-7-enoic acid
-> C14={7} 8 8 adddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={8} mva* lip 1 1 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={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 8 4 022222222222223 1 *OCCCCCCCCCCCCCCC/3=O pentadecanoic acid
-> C15 31 24 adddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C16={11} mva* lip 4 2 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={6} mva* lip 6 4 0222211222222223 1 *OCCCCCC=^XCCCCCCCCCC/3=O hexadec-6-enoic acid
-> C16={6} 4 4 addddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C16={?,?} mva* lip 2 2 0??????????????3 1 @C16{=,=} hexadecadienoic acid
-> C16={?,?} 17 15 a??????????????? 1
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={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 30 13 0????????????????3 1 @C18{=} octadecenoic acid
-> C18={?} 37 36 a????????????????? 1
C18={t9} mva* lip 32 2 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
C nsu* 2 1 0 1 *OCO*/3=O carbonic acid
-> C 41 7 a 1 [C](O)(O)=O
Caf nsu* 3 3 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 8 5 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 2 1 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
cdPam mva* lip 3 3 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 19 11 1 @CERAMIDE superclass: ceramide (N-acylated sphyngoid)
-> CER 267 267 <ANY> 1
Ceroplastic mva* lip 0 0 02222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O ceroplastic acid (pentatriacontanoic acid)
CetEtN nsu 2 2 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
Cho nsu* 115 37 22? 1 *OCCNC/5C/5C choline (2-(trimethylammonio)ethanol)
-> Cho 351 277 odx 1 C[N+](C)(C)[CH2][CH2]O
Cin nsu* 7 3 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-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* 31 13 0 1 *NCO/3=O carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
-> Cm 205 177 ? 1 [C](=O)(O)N
Col hex* ald 51 26 112113 1 ?1d21m 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul
-> a-Colp 135 89 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 15 8 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 1 1 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* 1 1 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 19 5 012 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)
Dco mva* lip 38 20 0222222223 1 *OCCCCCCCCCC/3=O capric acid (decanoic acid)
-> Dco 88 67 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
DD3,9dthraltNon-onic non* opn 1 1 012111113 1 A1d22212m 3,9-dideoxy-D-threo-D-altro-nononic acid
-> DD3,9dthraltNon-onic 3 3 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 4 4 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 24 3 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 3 3 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
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 321 89 1111112 1 ?11222h D-glycero-D-manno-heptose
-> a-DDmanHepp 1059 683 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 6 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 dec* sug 0 0 1 QQQQQQQQQQ superclass: decose
Dec mva* alk 7 4 2222222223 1 *OCCCCCCCCCC decanol
-> Dec 14 14 oddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Des oct* ald 0 0 11121333 1 ?21d2m_3*NC/2C 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine)
Dig hex ald 17 11 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 76 36 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 42 30 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 13 12 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
DL3,9dgalNon5N7N-ulosonic non* ket 3 3 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 11 6 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 31 11 1111112 1 ?12112h D-glycero-L-gluco-heptose
-> a-DLglcHepp 9 9 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
dPam mva* lip 10 6 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
epiIno nsu* ino 0 0 111111 1 122222 epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
Eru tet ket 0 0 2012 2 hO2h erythrulose
Erwiniose dec* ald 6 4 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
Ery-ol tet ol 372 61 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 7 5 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 31 17 23 1 *OCC ethanol
-> Et 53 53 od 1 [CH3][CH2]O
EtN nsu* 707 284 22 1 *1OCCN*2 2-aminoethanol (ethanolamine)
-> EtN 2068 1565 on 1 [CH2](N)[CH2](O)
Etg di* ol 7 4 22 1 hh ethylene glycol
-> Etg 38 31 oo 1 [CH2](O)[CH2](O)
Fo mva* 266 43 0 1 *OC=O formic acid
-> Fo 303 184 a 1 [CH](=O)O
Fru hex ket 636 88 201112 2 h?122h fructose (arabino-hex-2-ulose)
-> b-D-Fruf 587 403 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 970 396 111113 1 ?2112m 6-deoxygalactose (fucose)
-> a-L-Fucp 2088 1593 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 160 134 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Fucp 73 58 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 72 59 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Fucp 58 47 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? 33 27 ?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? 25 25 ?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
Fuc1N-ol hex ol 1 1 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 153 58 111113 1 ?2112m_3*N 3-amino-3,6-dideoxygalactose
-> a-D-Fucp3N 128 103 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
-> b-D-Fucp3N 69 68 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 61 22 111113 1 ?2112m_4*N 4-amino-4,6-dideoxygalactose (thomosamine if D)
-> a-D-Fucp4N 62 59 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 513 238 111113 1 ?2112m_2*N 2-amino-2,6-dideoxygalactose
-> a-L-FucpN 439 381 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-FucpN 146 142 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-FucpN 90 90 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
-> b-L-FucfN 4 4 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> a-D-Fuc?N 3 3 ?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
-> ?-D-FucpN 3 3 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](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
FucN4N hex ald 116 63 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose
-> b-D-FucpN4N 110 93 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-FucpN4N 101 95 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-L-FucpN4N 6 6 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 12 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 11390 3076 111112 1 ?2112h galactose
-> b-D-Galp 9713 6457 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Galp 5989 4244 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Galf 1936 1037 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Galp 482 277 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-Galp 291 113 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 180 141 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Gal? 131 126 ?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
-> ?-?-Galp 128 48 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
-> 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? 101 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-?-Galp 92 55 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 55 43 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 10 5 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)
Gal3N hex ald 0 0 111112 1 ?2112h_3*N 3-amino-3-deoxygalactose
GalA hex ald 633 275 111110 1 ?2112A galacturonic acid
-> a-D-GalpA 1424 1063 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-GalpA 441 394 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
-> ?-?-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-?-GalpA 4 3 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-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
GalN hex ald 2156 867 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose
-> a-D-GalpN 2097 1798 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-GalpN 1928 1663 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-GalpN 96 81 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 20 20 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 3 3 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 1 1 111112 1 ?2112h_1*N_2*N 1,2-diamino-1,2-dideoxygalactose (used for N-glycans)
-> ?-D-GalpN1N 2 2 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1
-> b-D-GalpN1N 2 2 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1
GalN3N hex ald 0 0 111112 1 ?2112h_2*N_3*N 2,3-diamino-2,3-dideoxygalactose
GalN3NA hex ald 4 2 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 331 122 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid
-> a-D-GalpNA 418 290 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
Gc nsu* lip 11 5 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)
Glc hex ald 19591 4101 111112 1 ?2122h glucose
-> b-D-Glcp 24190 14429 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Glcp 9427 5398 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Glcp 870 632 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-D-Glc? 235 227 ?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 136 67 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 85 56 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? 82 25 ?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 64 39 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? 24 20 ?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-D-Glcf 4 3 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-L-Glcp 3 3 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[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 84 19 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 20 16 111112 1 ?2122h_1*N 1-amino-1-deoxyglucose (used for N-glycans)
-> b-D-Glcp1N 49 49 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
Glc1S hex ald 10 2 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 2 2 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
Glc3NA hex ald 1 1 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 2 2 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 1781 736 111110 1 ?2122A glucuronic acid
-> b-D-GlcpA 3042 2687 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-GlcpA 737 688 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 44 33 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 9583 2879 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose
-> b-D-GlcpN 9496 6795 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-GlcpN 4612 4084 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN 595 541 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 54 54 ?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 20 18 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 346 79 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 6 2 011112 1 A2122h_2*N 2-amino-2-deoxygluconic acid
-> ?-GlcN-onic 23 23 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 83 59 111112 1 ?2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucose (used for N-glycans)
-> b-D-GlcpN1N 207 207 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
GlcN3N hex ald 119 57 111112 1 ?2122h_2*N_3*N 2,3-diamino-2,3-dideoxyglucose
-> b-D-GlcpN3N 90 87 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1
-> a-D-GlcpN3N 69 69 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 155 60 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid
-> b-D-GlcpN3NA 164 137 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
GlcNA hex ald 44 25 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 6 6 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
Glt nsu* 0 0 02220 1,5 *OCCCCCO*/7=O/3=O glutaric acid (HOOC-CH2-CH2-CH2-COOH)
Glu nsu pep 19 11 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 78 35 02 1,2 Ah_2*N glycine
-> Gly 189 159 an 1 [CH2](N)[C](=O)O
Gro tri ol 1141 355 212 1 h2h glycerol
-> ?-Gro 1182 958 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 18 13 112 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 37 25 012 1,2 A2h glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
-> D-GroA 35 32 aoo 1 [CH2](O)[C@@H](O)[C](=O)O
-> ?-GroA 33 33 aoo 1 [CH2](O)[CH](O)[C](=O)O
-> L-GroA 23 22 aoo 1 [CH2](O)[C@H](O)[C](=O)O
GroN tri ol 61 20 212 1,2 h2h_2*N 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
-> ?-GroN 49 44 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 1 1 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
GulA hex ald 21 9 111110 1 ?2212A guluronic acid
-> a-L-GulpA 71 59 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
GulN3N hex ald 0 0 111112 1 ?2212h_2*N_3*N 2,3-diamino-2,3-dideoxygulose
GulN3NA hex ald 11 5 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 17 17 111110 1 ?2212A_2*N 2-amino-2-deoxyguluronic acid
-> a-L-GulpNA 43 39 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
HEP hep* sug 8 1 1 QQQQQQQ superclass: heptose
-> HEP 35 25 <ANY> 1
Hep hep sug 47 12 1,2 alias: heptose
-> a-?-Hepp 59 30 ??????? 1
-> ?-?-Hepp 40 22 ??????? 1
-> b-?-Hepp 20 11 ??????? 1
-> a-?-Hep 4 1 ??????? 1
-> ?-D-Hepp 3 1 ??????? 1
-> a-D-Hepp 2 2 ??????? 1
HEX hex* sug 52 6 1 QQQQQQ superclass: hexose
-> HEX 24 10 <ANY> 1
Hex hex sug 6 3 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
Hp mva* alk 0 0 2222223 1 *OCCCCCCC heptanol
HSer nsu pep 1 1 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 6 3 222223 1 *OCCCCCC hexanol
-> Hx 11 11 oddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]O
Hxo mva* lip 33 14 022223 1 *OCCCCCC/3=O hexanoic acid
-> Hxo 65 43 addddd 1 [CH3][CH2][CH2][CH2][CH2][C](=O)O
iBut mva* lip 15 6 0133 1 *OCCC/4C/3=O isobutyric acid
-> iBut 59 38 addd 1 [CH3][CH]([CH3])[C](=O)O
iC13 mva* lip 2 2 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 21 10 022222222222133 1 *OCCCCCCCCCCCCCC/15C/3=O iso-pentadecanoic acid
-> iC15 23 23 adddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
IdoA hex ald 18 7 111110 1 ?1212A iduronic acid
-> a-L-IdopA 19 19 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
IdoN3N hex ald 0 0 111112 1 ?1212h_2*N_3*N 2,3-diamino-2,3-dideoxyidose
iGln nsu pep 1 1 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 1 1 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
INO nsu* 10 2 1 QQQQQQ superclass: any inositol
-> INO 142 140 <ANY> 1
iPam mva* lip 1 1 0222222222222133 1 *OCCCCCCCCCCCCCCC/16C/3=O isopalmitic acid
-> iPam 19 13 addddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
iPr mva* alk 1 1 133 1 *OCC/3C isopropanol
-> iPr 3 3 odd 1 [CH]([CH3])([CH3])O
iVl mva* lip 4 3 02133 1 *OCCCC/5C/3=O isovaleric acid
-> iVl 19 19 adddd 1 [CH3][CH]([CH3])[CH2][C](=O)O
Kaempferol nsu* 5 5 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 31 19 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 919 384 00211112 2 A?d1122h ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid)
-> a-Kdop 3207 1957 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? 299 256 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 273 207 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)
Kdo8N oct* ket 3 2 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 39 28 00111112 2 A?11122h ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid)
-> a-Kop 172 172 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 145 91 013 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 64 62 aod 1 [CH3][CH](O)[C](=O)O
Lau mva* lip 279 141 022222222223 1 *OCCCCCCCCCCCC/3=O lauric acid (dodecanoic acid)
-> Lau 589 473 addddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
LDHEP hep* sug 0 0 1 QQQQ21Q superclass: LD-heptose
LDidoHep hep* ald 3 3 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 1168 224 1111112 1 ?11221h L-glycero-D-manno-heptose
-> a-LDmanHepp 5999 2306 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 54 29 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 69 68 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)
Leu nsu pep 8 4 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 5 4 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 14 4 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 1282 190 1 A superclass: lipid residue
-> LIP 1431 821 <ANY> 1
LLmanHep hep* ald 144 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
Lys nsu pep 33 15 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 5 4 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 10 5 21112 1 h112h lyxitol
-> D-Lyx-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)
LyxN2CMe-onic hex opn 0 0 001123 1 A512h_2*N_2*C 2-amino-2-deoxy-2-C-methyllyxonic acid
Mal nsu* 12 6 020 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 21489 2458 111112 1 ?1122h mannose
-> a-D-Manp 19510 5118 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Manp 4236 2955 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-?-Manp 751 236 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 590 377 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> a-?-Man? 223 53 ?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? 176 175 ?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 138 116 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 92 86 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 99 59 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 19 10 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 7 3 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
ManA hex ald 36 13 111110 1 ?1122A mannuronic acid
-> b-D-ManpA 100 67 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 596 133 111112 1 ?1122h_2*N 2-amino-2-deoxymannose
-> b-D-ManpN 279 225 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> a-D-ManpN 109 80 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 102 34 111110 1 ?1122A_2*N_3*N 2,3-diamino-2,3-dideoxymannuronic acid
-> b-D-ManpN3NA 215 148 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 182 66 111110 1 ?1122A_2*N 2-amino-2-deoxymannuronic acid
-> b-D-ManpNA 168 147 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 1 1 02222222222222223 1 *OCCCCCCCCCCCCCCCCC/3=O margaric acid (heptadecanoic acid)
-> Mar 27 19 adddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Me mva* alk 1320 590 3 1 *OC methanol
-> Me 6408 3646 o 1 [CH3]O
Mon mva* lip 13 5 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 9 5 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 18 13 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 86 62 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
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 191 8 01122222222222222322222222222223 1 *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O corynomycolic acid (C32)
-> Mycolic 57 19 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 309 123 111111 1 111212 myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
-> myoIno 542 539 oooooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
Myr mva* lip 285 129 02222222222223 1 *OCCCCCCCCCCCCCC/3=O myristic acid (tetradecanoic acid)
-> Myr 539 444 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Myricetin nsu* 1 1 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)
Neu non* ket 478 124 002111112 2 A?d21122h_5*N neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Neup 1058 768 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)
NH2 mva* 119 59 0 1 *N ammonia
-> NH2 306 209 n 1 [1NH3]
Nle nsu pep 0 0 012223 1,2 A2dddm_2*N norleucine
NON non* sug 0 0 1 QQQQQQQQQ superclass: nonose
Non non sug 0 0 1,2 alias: nonose
nucA nsu* 61 11 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* 19 7 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* 15 3 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
nucdG nsu* 9 3 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* 13 7 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* 13 2 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* 40 7 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* 17 4 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* 40 16 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 20 8 22222223 1 *OCCCCCCCC octanol
-> Oc 29 29 oddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Oco mva* lip 50 14 02222223 1 *OCCCCCCCC/3=O octanoic acid
-> Oco 76 58 addddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Oct oct sug 0 0 1,2 alias: octose
OCT oct* sug 0 0 1 QQQQQQQQ superclass: octose
Ole mva* lip 42 14 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
Oli hex ald 14 10 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
Orn nsu pep 5 2 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* 15 13 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* 4994 1296 0 0 *OPO*/3O/3=O phosphoric acid
-> P 11454 6219 a 1 [1P](O)(O)(O)=O
Pam mva* lip 283 106 0222222222222223 1 *OCCCCCCCCCCCCCCCC/3=O palmitic acid (hexadecanoic acid)
-> Pam 606 511 addddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Par hex* ald 83 16 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 25 10 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
PEN pen* sug 0 0 1 QQQQQ superclass: pentose
Pen pen sug 0 0 1,2 alias: pentose
Phe nsu pep 5 3 012011111 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3) phenylalanine
-> D-Phe 42 42 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* 1 1 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 4 2 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
phSphC18 nsu* sph 66 21 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 12 3 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 7 2 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
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)
Pp mva* 45 12 023 1 *OCCC/3=O propanoic acid
-> Pp 82 43 add 1 [CH3][CH2][C](=O)O
Pr mva* alk 11 7 223 1 *OCCC propanol
-> Pr 62 62 odd 1 [CH3][CH2][CH2]O
Pro nsu pep 4 2 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* 16 6 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* 5 5 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 138 65 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 104 100 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 16 16 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)
Psyllic mva* lip 0 0 022222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O psyllic acid (tritriacontanoic acid)
Pyr nsu 434 207 003 2 *OC^XO*/3CO/6=O/3C pyruvic acetal (2-oxopropanoic acid acetal)
-> ?-Pyr 255 222 aAd 1 [CH3][C](O)(O)[C](=O)O
-> R-Pyr 161 149 aAd 1 [CH3][C](O)(O)[C](=O)O
-> S-Pyr 159 152 aAd 1 [CH3][C](O)(O)[C](=O)O
Quercetin nsu* 85 24 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 4 3 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 2 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 71 54 111113 1 ?2122m_3*N 3-amino-3,6-dideoxyglucose
-> b-D-Quip3N 139 126 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
Qui4N hex ald 80 44 111113 1 ?2122m_4*N 4-amino-4,6-dideoxyglucose (viosamine if D)
-> b-D-Quip4N 178 175 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
QuiN hex ald 256 134 111113 1 ?2122m_2*N 2-amino-2,6-dideoxyglucose
-> b-D-QuipN 253 248 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-L-QuipN 118 83 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-QuipN 109 101 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
QuiN1N4N hex ald 1 1 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
QuiN4N hex ald 261 114 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 1 1 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 5125 1312 111113 1 ?1122m 6-deoxymannose (rhamnose)
-> a-L-Rhap 9564 5899 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Rhap 677 292 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-L-Rhap 606 546 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 123 103 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 18 14 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? 2 2 ?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 7 6 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)
Rha3CMe hep ald 3 2 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
Rha3N hex ald 13 7 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 263 28 111113 1 ?1122m_4*N 4-amino-4,6-dideoxymannose (perosamine if D)
-> a-D-Rhap4N 424 178 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 13 7 111113 1 ?1122m_2*N 2-amino-2,6-dideoxymannose
-> a-L-RhapN 7 7 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 12 8 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 2 2 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 14 10 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 3 3 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 350 154 11112 1 ?222h ribose
-> b-D-Ribf 294 239 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Ribf 63 60 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 304 135 21112 1 h222h ribitol
-> D-Rib-ol 299 252 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> ?-Rib-ol 147 126 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 1 1 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
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* 2 1 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)
RRSphnC22 nsu* sph 0 0 2112222222222222222223 1 *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 RR-sphinganine C22
Rul pen ket 0 0 20112 2 h?22h erythro-pent-2-ulose (ribulose)
S nsu* 297 47 0 0 *OSO*/3=O/3=O sulfuric acid
-> S 700 402 a 1 [1S](O)(O)(=O)=O
Sal nsu* 3 1 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
Sec nsu pep 0 0 012 1,2 A2h_2*N_3*Se selenocysteine
Ser nsu pep 69 33 012 1,2 A2h_2*N serine
-> ?-Ser 172 125 ano 1 [CH2](O)[CH](N)[C](=O)O
-> L-Ser 91 69 ano 1 [CH2](O)[C@H](N)[C](=O)O
-> D-Ser 9 7 ano 1 [CH2](O)[C@@H](N)[C](=O)O
Sor hex ket 3 2 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)
SPH nsu* lip 5 3 1 @SPHINGOID superclass: sphyngoid
-> SPH 6 6 <ANY> 1
Sph nsu* sph 25 10 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
SphC16 nsu* sph 5 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 11 5 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
SphC22 nsu* sph 0 0 2111122222222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*2 sphingosine C22
Sphd nsu* sph 24 10 1 *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 any 4E,8E-sphingadienine
-> Sphd 35 35 <ANY> 1
SphdC18 nsu* sph 5 3 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
Spht nsu* sph 6 2 1 *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 any 4E,8E,10E-sphingatrienine
-> Spht 5 5 <ANY> 1
SR9b1SphdC18 nsu* sph 1 1 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 131 37 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 15 5 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 1 1 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 6 4 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 6 2 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 1 1 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 109 38 022222222222222223 1 *OCCCCCCCCCCCCCCCCCC/3=O stearic acid (octadecanoic acid)
-> Ste 217 185 addddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Subst1 * 264 124 1 @Subst1 alias: another substituent
-> peptidoglycan (atypical) 42 0
-> hydroxypyridylhomothreonine (atypical) 20 1 C[C@@H]([C@H](N)C(N)=O)[C@H](O)c1ccc(O)cn1
-> < untitled 0 > (atypical) 17 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O
-> fusicoccin A aglycon (atypical) 16 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]
-> 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
-> glutaminol (atypical) 10 1 NC(=O)CCC(N)CO
-> 2-methylhexa-2Z,4Z-dienoic acid (atypical) 9 1 C\C=C/C=C(/C)\C(=O)O
-> < untitled 1 > (atypical) 9 1 C/C(=C\CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C
-> 2R,31-dihydroxy dotriacontanoic acid (atypical) 8 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 8 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O
-> gabosine E (atypical) 8 1 O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@@H]1O
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 5 1 OC1=CC(O)=CC(CO)=C1
-> (2S,3R,4R)-4-hydroxysphinganine-C18 (atypical) 4 1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
-> 2,5-dihydroxyterephthalic acid (atypical) 4 1 O=C(O)c1cc(O)c(C(=O)O)cc1O
-> 2-methylhexa-2Z,4E-dienoic acid (atypical) 4 1 C/C=C/C=C(/C)\C(=O)O
-> 6-amino-hexanol (atypical) 4 1 OCCCCCCN
-> fusicoccin Q aglycon (atypical) 4 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
-> ISIR-050 aglycon (atypical) 4 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
-> 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
-> hexa-2Z,4E-dienoic acid (atypical) 3 1 C/C=C/C=C\C(=O)O
-> (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
-> (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
-> 16-O-demethyl 3-epifusicoccin J 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
-> 2,3-dihydroxy-undec-4-enoic acid (atypical) 2 1 CCCCCC/C=C/C(O)C(O)C(=O)O
-> 2,4-dihydroxyhexanedioic acid (atypical) 2 1 O=C(O)CC(O)CC(O)C(=O)O
-> 2-((S)-oxiran-2-yl)propane-1,2-diol (atypical) 2 1 CC(O)([C@H]1OC1)CO
-> 2-amino-6-methyldec-6-en-1-ol (atypical) 2 1 CCC/C=C(C)/CCC[C@@H](N)CO
-> 2-methylhexa-2E,4E-dienoic acid (atypical) 2 1 C\C=C/C=C(/C)/C(=O)O
-> 2-methylhexa-2E,4Z-dienoic acid (atypical) 2 1 C/C=C/C=C(\C)\C(=O)O
-> 2R-hydroxy-pentadec-3E-enoic acid (atypical) 2 1 CCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C=C1
-> 3-methylbut-2-en-1-ol (atypical) 2 1 OC/C=C(C)/C
-> 3-α-hydroxyfusicoccin J 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)[C@@H](O)C3
-> 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol (atypical) 2 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
-> 5-pentylbenzene-1,3-diol (atypical) 2 1 OC1=CC(CCCCC)=CC(O)=C1
-> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 2 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O
-> deacetylfusicoccin A aglycon (atypical) 2 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]
-> FC-THF aglycon (atypical) 2 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 R aglycon (atypical) 2 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
-> ISIR-005 aglycon (atypical) 2 1 COC[C@@H]2CCC\3C[C@H](O)[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23
-> tyramine (atypical) 2 1 NCCc1ccc(O)cc1
-> (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
-> (2R,3R)-2-methylbutane-1,2,3-triol (atypical) 1 1 C[C@H]([C@@](O)(C)CO)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,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
-> (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
-> 2,3-butanediol (atypical) 1 1 CC(O)C(O)C
-> 2-aminoheptanedioic acid, 2-aminopimelic acid (atypical) 1 1 OC(CCCC[C@H](N)C(O)=O)=O
-> 2-methylbut-3-en-2-ol (atypical) 1 1 CC(C=C)(C)O
-> 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCCC[C@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCC[C@@H](O)C(=O)O
-> 2R-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 4,6-dimethyl-2-hydroxypyrimidine (atypical) 1 1 Cc1cc(C)nc(O)n1
-> 5-aminopentanol (atypical) 1 1 NCCCCCO
-> 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
-> carnemycin H aglycon (atypical) 1 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1
-> crotonic acid (atypical) 1 1 C/C=C/C(O)=O
-> hexa-2E,4Z-dienoic acid (atypical) 1 1 C/C=C\C=C\C(=O)O
-> iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) (atypical) 1 1 CC(C)CCCCC[C@@H](O)CC(O)=O
-> O-antigen (ID11207) (atypical) 1 0
-> O-linked carbamic acid (atypical) 1 1 C(O)(N)=O
-> sebacic acid (atypical) 1 1 O=C(O)CCCCCCCCC(=O)O
-> TBDPS (atypical) 1 1 CC(C)([Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C
-> β-D-1-deoxy-amicetose (atypical) 1 1 C[C@@H](O1)[C@@H](O)CCC1
Subst2 * 113 34 1 @Subst2 alias: another substituent
-> linker (atypical) 42 0
-> uracil-5-carboxylic acid (atypical) 12 1 O=C(O)c1c[nH]c(=O)[nH]c1=O
-> 5-hydroxymethyluracil (atypical) 8 1 O=c1[nH]cc(CO)c(=O)[nH]1
-> thymine (atypical) 8 1 Cc1c[nH]c(=O)[nH]c1=O
-> uracil (atypical) 8 1 O=c1cc[nH]c(=O)[nH]1
-> 25-hydroxy-hexacosanoic acid (atypical) 3 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
-> < untitled 0 > (atypical) 3 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
-> < untitled 1 > (atypical) 3 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> 3S-hydroxy-L-asparagine (atypical) 2 1 N[C@H](C(=O)O)[C@H](O)C(=O)O
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 2 1 OC1=CC(O)=CC(CO)=C1
-> carbamic acid methyl ester (atypical) 2 1 COC(N)=O
-> isolauric acid (atypical) 2 1 CC(C)CCCCCCCCC(=O)O
-> < untitled 2 > (atypical) 2 1 C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\CO
-> < untitled 3 > (atypical) 2 1 c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1
-> (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
-> 15-hydroxypentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO
-> 2,4,6,8-tetramethylhexacosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O
-> 2-(p-tolyl)ethylamine (atypical) 1 1 Cc1ccc(CCN)cc1
-> 2R,17S,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
-> 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O
-> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1
-> 6-deoxy-HexN (atypical) 1 0
-> biotin (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> heptylamine, 1-aminoheptane (atypical) 1 1 CCCCCCCN
-> isononanoic acid (iso-9:0) (atypical) 1 1 CC(C)CCCCCC(O)=O
-> < untitled 4 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1(C(N)=O)C(=O)O
-> < untitled 5 > (atypical) 1 1 C[C@@H](c1ccccc1)[C@H](N)C(=O)O
Subst3 * 12 3 1 @Subst3 alias: another substituent
-> 4-hydroxyphenyl-glycine (atypical) 2 1 NC(C(=O)O)c1ccc(O)cc1
-> 2-(4-fluorophenyl)ethanamine (atypical) 1 1 NCCc1ccc(F)cc1
-> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1(C(N)=O)C(=O)O
Subst4 * 3 2 1 @Subst4 alias: another substituent
-> 3-chloro-4-hydroxyphenyl-L-glycine (atypical) 2 1 N[C@H](C(=O)O)c1ccc(O)c(Cl)c1
-> < 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 * 3122 1452 1 @Subst alias: another substituent
-> 2-aminobenzamide (atypical) 253 1 C1=CC=C(C(=C1)C(=O)N)N
-> 2-aminopyridine (atypical) 78 1 Nc1ccccn1
-> adenine (atypical) 74 2 Nc1ncnc2[nH]cnc12 ; C1=NC2=NC=NC(=C2N1)N
-> O-methyl phosphamide (OHPO(NH2)OMe) (atypical) 66 1 OP(OC)(N)=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) 44 0
-> sordaricin (atypical) 38 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
-> phloretin (atypical) 36 1 O=C(C1=C(C=C(C=C1O)O)O)CCC2=CC=C(O)C=C2
-> protein (atypical) 33 0
-> ginsenoside Rh2(R) aglycon (atypical) 32 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
-> 2-methylbut-3-en-2-ol (atypical) 28 1 C=CC(C)(C)O
-> cholesterol (atypical) 28 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
-> < untitled 0 > (atypical) 27 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
-> 3,5-dihydroxydecanoic acid (atypical) 26 3 CCCCCC(O)CC(O)CC(O)=O ; CCCCC[C@@H](O)C[C@@H](O)CC(=O)O ; CCCCCC(O)CC(O)CC(O)=O
-> 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (atypical) 25 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
-> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (atypical) 19 1 CCCCCCCCC/C(C)=C/C(O)C/C=C/C(O)C(N)CO
-> 2-heptyl-4,6-dihydroxybenzoic acid (atypical) 19 1 OC1=CC(O)=CC(CCCCCCC)=C1C(O)=O
-> Ac or O-linked Cm (atypical) 18 0
-> β-sitosterol (atypical) 18 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]
-> cotylenol (atypical) 17 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
-> isopimara-7,15-diene-2α,3β,19-triol (atypical) 17 1 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3(CO)C)O)C3CC=C2C1)C=C
-> isopimara-7,15-diene-3β,19-diol (atypical) 17 1 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CCC(O)[C@]3(C)CO
-> 3-aminopropanol (atypical) 16 1 NCCCO
-> ergosterol (atypical) 16 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
-> propanolamine (atypical) 16 1 OCCCN
-> rogerson aglycon (atypical) 16 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
-> (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 15 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2
-> emodin (atypical) 15 1 OC(C=C(C=C1C(C2=C3C(O)=CC(O)=C2)=O)C)=C1C3=O
-> paulic acid (atypical) 15 1 C/C=C(N=C=S)/C(=O)O
-> polypeptide (atypical) 15 0
-> α-1,6-mannan backbone (atypical) 15 0
-> (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) 14 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
-> caloporoside aglycon (atypical) 14 1 C[C@H](CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1)O
-> egonol (atypical) 14 1 COC1=C2C(=CC(=C1)CCCO)C=C(O2)C3=CC4=C(C=C3)OCO4
-> flavonol (atypical) 14 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3
-> naringenin (atypical) 14 1 O=C1CC(C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13
-> luteolin (atypical) 13 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
-> mycosporine (atypical) 13 1 CO/C1=C(O)/CC(O)(CO)CC1=O
-> 4-methylumbelliferone, hymecromone (atypical) 12 1 CC1=CC(OC2=C1C=CC(O)=C2)=O
-> daidzein (atypical) 12 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(O)=C3
-> O-antigen (ID 11994) (atypical) 12 0
-> OPS linker (atypical) 12 0
-> hypoxanthine (atypical) 11 2 O=c1[nH]cnc2[nH]cnc12 ; O=c1nc[nH]c2[nH]cnc12
-> (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 10 1 CCCCCCCCC/C(C)=C/CC/C=C/[C@@H]([C@@H](CO)N)O
-> genistein (atypical) 10 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C(O)=CC(O)=C3
-> HT2 toxin (atypical) 10 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
-> N-methyl-4-propyl-L-proline (atypical) 10 1 CCC[C@@H]1C[C@@H](C(=O)O)N(C)C1
-> (R)-3-aminobutyric acid (atypical) 9 2 C[C@H](CC(=O)O)N ; C[C@@H](N)CC(O)=O
-> (Z)-N-hydroxybut-3-enimidothioic acid (atypical) 9 1 C=CC/C(S)=N/O
-> 16-hydroxyisopimar-7-en-19-oic acid (atypical) 9 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(CCO)C3
-> 2-methyl-hypoxanthine (atypical) 9 1 Cc2nc1[nH]cnc1c(=O)[nH]2
-> 3-oxo-isopimara-7(8),15-diene-19-ol (atypical) 9 1 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3(CO)C)=O)C3CC=C2C1)C=C
-> 34-carboxyl-bacteriohopane-32,33-diol (atypical) 9 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
-> epipyrone aglycon (atypical) 9 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
-> pinoresinol (atypical) 9 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1
-> purine (atypical) 9 1 c2ncc1nc[nH]c1n2
-> < untitled 1 > (atypical) 9 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O
-> unidentified C4H8N5 (atypical) 9 0
-> zearalenone (atypical) 9 1 C[C@H]1CCCC(CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=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
-> 17-hydroxy-ricinoleic acid (atypical) 8 1 CC(O)CCCCC(O)C/C=C/CCCCCCCC(=O)O
-> 17-hydroxyoctadec-9E-enoic acid (atypical) 8 1 CC(O)CCCCCC/C=C/CCCCCCCC(O)=O
-> 2,2-dihydroxypropane (atypical) 8 1 CC(O)(O)C
-> 6,8-dihydroxy-3-hydroxymethylisocoumarin (atypical) 8 2 O=c1oc(CO)cc2cc(O)cc(O)c12 ; O=c1oc(CO)cc2cc(O)cc(O)c12
-> biotin-PEG6-amine (atypical) 8 1 [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO)[C@@]1([H])NC(=O)N2
-> cytogenin (atypical) 8 2 COc2cc(O)c1c(=O)oc(CO)cc1c2 ; O=c1oc(CO)cc2cc(O)cc(O)c12
-> eriodictyol (atypical) 8 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3
-> F-16438 A aglycon (atypical) 8 1 C[C@H](CCCCCCCCCCCCCC(=O)CC1=C(C(O)=O)C(O)=CC=C1)O
-> heptane-1,2,3,4,5,6,7-heptol (atypical) 8 1 OCC(O)C(O)C(O)C(O)C(O)CO
-> 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
-> repeating units of teichoic acid (IDs 12361-12363) (atypical) 8 0
-> virescenoside V, Z14 aglycon (atypical) 8 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
-> (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) 7 0
-> 2-methylbenzene-1,4-diol (atypical) 7 1 Cc1cc(O)ccc1O
-> 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
-> ascosteroside C aglycon (atypical) 7 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
-> (2R,3S,4E)-4-sphingenine-C18 (atypical) 6 1 CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O
-> 3,4'-dihydroxyflavone (atypical) 6 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 4'-hydroxy-6-methylflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC=C(O)C=C3
-> 4,15'-dihydroxyfarnesyltoluquinol (atypical) 6 1 C/C(CC/C=C(C)/CC/C=C(C)\CO)=C\CC1=CC(O)=C(C)C=C1O
-> 4-imino-1,4-dihydro-3-pyridinecarboxylic acid (atypical) 6 1 N=c1cc[nH]cc1C(=O)O
-> 6-hydroxyflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC=C3
-> 6-hydroxypurine (atypical) 6 2 OC1=NC=NC2=C1N=CN2 ; OC1=NC=NC2=C1N=CN2
-> 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one (atypical) 6 1 O=C1CC(C2=CC=CC=C2)OC3=C1C(CO)=CC(O)=C3O
-> 7-hydroxyflavone (atypical) 6 1 O=C1C=C(OC2=C1C=CC(O)=C2)C3=CC=CC=C3
-> 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
-> 8-hydroxy-6-methylflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(C)C=C2O)C3=CC=CC=C3
-> citronellal (atypical) 6 1 C/C(CO)=C/CCC(CC(O)=O)C
-> corynomycolic acid (atypical) 6 1 CCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O
-> ECA (ID 32158) (atypical) 6 0
-> erinacine A aglycon (atypical) 6 1 CC(C)/C3=C/2\C1=C\C=C(C=O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> mogrol (atypical) 6 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
-> O-antigen (atypical) 6 0
-> phenylacetic acid (atypical) 6 2 O=C(O)CC1=CC=CC=C1 ; C1=CC=C(C=C1)CC(=O)O
-> 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
-> R-(-)-mellein (atypical) 6 1 C[C@@H]1CC2=CC=CC(O)=C2C(O1)=O
-> resveratrol (atypical) 6 1 OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
-> tetradecane-1,13-diol (atypical) 6 1 CC(O)CCCCCCCCCCCCO
-> (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,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (atypical) 5 1 C/C(CCCCCCCCCCCC)=C\CC/C=C/[C@H]([C@H](CO)N)O
-> (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (atypical) 5 1 O[C@@H]([C@H](CO)N)C/C=C/CC/C=C\CCCCCCCCC
-> (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) 5 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) 5 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
-> (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (atypical) 5 1 C/C=C/CCC1=CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2
-> (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 5 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) 5 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2
-> 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid (atypical) 5 1 O=C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
-> 16-hydroxynorisopimar-7-en-4-ol (atypical) 5 1 C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(CCO)C3)([H])[C@](C)(O)CCC1
-> 2,4-dihydroxy-6-pentadecanoylbenzoic acid (atypical) 5 1 CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC(O)=C1
-> 2-hydroxyoleic acid (atypical) 5 1 CCCCCCCC/C=C\CCCCCCC(O)C(O)=O
-> 3-phenylpropanoic acid (atypical) 5 1 O=C(CCC1=CC=CC=C1)O
-> 9-decen-1-ol (atypical) 5 1 C=CCCCCCCCCO
-> cerebronic acid (atypical) 5 1 CCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O
-> deoxyneofusapyrone aglycon (atypical) 5 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
-> dimerumic acid (atypical) 5 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
-> epicoccamide A, B, C aglycon (atypical) 5 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCO)C)=O
-> fusapyrone aglycon (atypical) 5 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
-> nicotinic acid (atypical) 5 1 O=C(O)C1=CN=CC=C1
-> nicotinic acid (N-linked) (atypical) 5 1 O=C(O)C1=C[N+]([H])=CC=C1
-> oleandolide (atypical) 5 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
-> oxalic acid (atypical) 5 1 O=C(O)C(=O)O
-> piceol (atypical) 5 1 CC(C1=CC=C(O)C=C1)=O
-> < untitled 2 > (atypical) 5 1 CCCCCC[C@@H](O)C/C=C\CCCC(=O)O
-> teichoic acid (ID 12057) (atypical) 5 0
-> tyrosol (atypical) 5 1 OCCC1=CC=C(O)C=C1
-> xanthohumol (atypical) 5 1 C/C(C)=C\CC1=C(O)C(C(/C=C/C2=CC=C(C=C2)O)=O)=C(OC)C=C1O
-> (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 4 1 O=C(O)/C1=C/O[C@@H](O)C2[C@@H](O)CCC12
-> (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 4 1 C/C=C/C=C/[C@H]1CC2=CC(O)=C(C(O)=C2C(O1)=O)O
-> (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 4 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2C(O1)=O
-> 11-chloroarcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4c(Cl)cccc4c56
-> 2'-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=C(O)C=CC=C3
-> 2,4-dihydroxyphenol (atypical) 4 1 OC1=CC=C(O)C(O)=C1
-> 2-hydroxyoctadeca-6,10-dienoic acid (atypical) 4 1 CCCCCCC/C=C/CC/C=C/CCCC(O)C(=O)O
-> 2R-hydroxy-tetracos-17Z-enoic acid (atypical) 4 1 O=C(O)[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC
-> 2S,17,18S,22R-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCC[C@@H](O)CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(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
-> 3',4'-dihydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O
-> 3,6-diisopropylpyrazine-2,5-diol (atypical) 4 1 CC(C)c1nc(O)c(C(C)C)nc1O
-> 3,7-dioxo-isopimara-8(14),15-diene-19-ol (atypical) 4 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) 4 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O
-> 3-oxo-isopimara-8(14),15-diene-7α,19-diol (atypical) 4 1 C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C)CO)=O)(C3C[C@@H](O)C2=C1)C
-> 4'-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 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
-> 5,4'-dihydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C(O)=CC=C2)C3=CC=C(C=C3)O
-> 6,3',4'-trihydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O
-> 6,4'-dihydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O
-> 6,8-dihydroxy-3-methylisocoumarin (atypical) 4 1 Cc2cc1cc(O)cc(O)c1c(=O)o2
-> acremonin A (atypical) 4 1 C=C(C)[C@H]2Cc1c(O)ccc(O)c12
-> akanthopyrone A aglycon (atypical) 4 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCC)o1
-> akanthopyrone B aglycon (atypical) 4 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCCO)o1
-> akanthopyrone C aglycon (atypical) 4 1 O=c1c(C)c(OC)cc([C@@H](O)CCCCCCCCCO)o1
-> akanthopyrone D aglycon (atypical) 4 1 CCCCCCC[C@H](O)c(o1)cc(OC)c(CO)c1=O
-> alternariol (atypical) 4 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
-> arcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4ccccc4c56
-> arm-biotin (atypical) 4 1 O=C(CCCCCO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12
-> branched arabinan (atypical) 4 0
-> burnettramic acid A aglycon (atypical) 4 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
-> carnemycin A, B, C aglycon (atypical) 4 1 CC/C=C/C=C/CCC1=C(C(O)=O)C(O)=CC(O)=C1
-> citral (atypical) 4 1 C/C(CO)=C/CC/C(C)=C/C(O)=O
-> colletobredin aglycon (atypical) 4 1 CCCCC[C@H]1CC2=C(C(O)=C(C(O)=C2CO1)C)C
-> dermocybin (atypical) 4 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C(O)=C3O)C2=O)=O)C(O)=C1
-> diorcinol (atypical) 4 1 CC1=CC(OC2=CC(O)=CC(C)=C2)=CC(O)=C1
-> dolichol (atypical) 4 0
-> flavaprenin (atypical) 4 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3
-> fusicoccin Q aglycon (atypical) 4 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
-> galactomannan (atypical) 4 0
-> honokiol (atypical) 4 1 C=CCC1=CC(C2=CC=C(C(CC=C)=C2)O)=C(O)C=C1
-> imperialine (atypical) 4 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
-> malfilamentoside A aglycon (atypical) 4 1 O=C1OC(C(CC2=CC=CC=C2)=C1C3=CC=CC=C3)O
-> malvidin-4-vinylcatechol (atypical) 4 1 COC1=CC(C(OC2=CC(C=C3OC(C4=CC=C(O)C(O)=C4)=CC5=C32)=O)=C5O)=CC(OC)=C1O
-> naphtalene-1,6-diol (atypical) 4 1 Oc2ccc1c(O)cccc1c2
-> naphthalene-1,8-diol (atypical) 4 2 Oc1cccc2cccc(O)c12 ; Oc1cccc2cccc(O)c12
-> oxidized xylose deuterated derivative (atypical) 4 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO
-> protein (VSG) (atypical) 4 0
-> pyridin-1-ium-3-carboxamide (atypical) 4 1 NC(=O)c1ccc[nH+]c1
-> sandaracopimara-8(14),15-diene-3β,7α,19-triol (atypical) 4 1 C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3(CO)C)O)C3C[C@H]2O)C=C
-> < untitled 3 > (atypical) 4 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
-> sporuloside aglycon (atypical) 4 1 CC1=C(C)C(C)=C(CCC[C@@]2(CO)C)C2=C1
-> stillingic acid (atypical) 4 1 CCCCC/C=C\C=C\C(=O)O
-> taurine (atypical) 4 1 OS(=O)(CCN)=O
-> trichobrasilenol (atypical) 4 1 C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C(CO)\C
-> unspecified moiety (atypical) 4 0
-> uracil (atypical) 4 1 O=c1cc[nH]c(=O)[nH]1
-> virescenoside M aglycon (atypical) 4 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) 4 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) 4 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) 4 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) 4 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) 4 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) 4 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
-> (+)-corynomycolic acid (atypical) 3 1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O
-> (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
-> (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (atypical) 3 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (atypical) 3 1 COc2c(O)c(O)cc1C[C@@H](C)OCc12
-> (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (atypical) 3 1 CCCCCCCCCC/C=C\CC/C=C/C(O)C(N)CO
-> (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (atypical) 3 1 CCCCCCCCCC/C(C)=C/CC/C=C(O)/C(O)C(N)CO
-> (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid (atypical) 3 1 O=C(O)/C=C/c1ccc(O)cc1
-> 2,3-butanediol (atypical) 3 1 CC(O)C(O)C
-> 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol (atypical) 3 1 CCCC1=C(CO)C(O)=C(C/C=C(C)\C)C=C1
-> 2-hydroxy-21-methyltricosanoic acid (atypical) 3 1 CCC(C)CCCCCCCCCCCCCCCCCCC(O)C(=O)O
-> 25R-furost-5-en-3β,22α,26-triol (atypical) 3 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
-> 3,5,7-trihydroxy-coumarin (atypical) 3 1 O=c2oc1cc(O)cc(O)c1cc2O
-> 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
-> 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid (atypical) 3 1 OC(C1=CC=CC(OC2=C3C(O)=CC(C)=C2)=C1C3=O)=O
-> aspergillusene A (atypical) 3 1 C/C(C1=C(O)C=C(CO)C=C1)=C\CCC(C)C
-> biotin (atypical) 3 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> brassicasterol (atypical) 3 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
-> chrysin (atypical) 3 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3
-> djalonensone (atypical) 3 1 COC1=CC(OC(C2=C3C=C(O)C=C2O)=O)=C3C(C)=C1
-> dodecan-2S-ol (atypical) 3 1 CCCCCCCCCC[C@H](C)O
-> ent-16β-hydroxybeyeran-19-oic acid (atypical) 3 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
-> erinacine B aglycon (atypical) 3 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) 3 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 Q aglycon (atypical) 3 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
-> 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
-> isoxanthohumol (atypical) 3 1 C/C(C)=C\CC1=C2C(C(CC(C3=CC=C(O)C=C3)O2)=O)=C(OC)C=C1O
-> lumichrome (atypical) 3 1 CC1=CC(N=C2C(N3)=O)=C(C=C1C)NC2=NC3=O
-> metacrylic acid (atypical) 3 1 C=C(C)C(=O)O
-> N-methyl-L-proline (atypical) 3 1 CN1CCC[C@H]1C(=O)O
-> neosolaniol (atypical) 3 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
-> pinocembrin (atypical) 3 1 O=C1CC(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3
-> propane-2,2-diol (atypical) 3 1 CC(C)(O)O
-> scirpenol (atypical) 3 1 C/C2=C/[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]1(CO)CC2)[C@@]34CO4
-> < untitled 4 > (atypical) 3 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 5 > (atypical) 3 1 CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
-> < untitled 6 > (atypical) 3 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 7 > (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
-> stemphol (atypical) 3 1 CCCCCC1=CC(O)=C(C(O)=C1)CCCC
-> tetradecan-2-ol (atypical) 3 1 CCCCCCCCCCCCC(O)C
-> tetradecane-2,13-diol (atypical) 3 1 CC(O)CCCCCCCCCCC(O)C
-> urdamycinone E aglycon (atypical) 3 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
-> 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
-> α-mycolic acid (atypical) 3 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC
-> (+)-taxifolin (atypical) 2 1 O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O
-> (2-hydroxyethyl)trimethylammonium (atypical) 2 1 C[N+](C)(C)CCO
-> (2-methoxy-6-vinylphenyl)methanol (atypical) 2 1 COC1=CC=CC(C=C)=C1CO
-> (22E)-ergosta-7,22-diene-3β,5α,6β-triol (atypical) 2 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) 2 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
-> (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
-> (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,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (atypical) 2 1 CCCCCCCCCC(O)(C)/C=C/C/C=C/[C@@H](O)[C@@H](N)CO
-> (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,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (atypical) 2 1 CCCCCCCCCC(C)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO
-> (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (atypical) 2 1 O[C@H]([C@H](CO)N)/C=C/CCC(C(CCCCCCCCC)=C)=O
-> (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (atypical) 2 1 OC[C@@H]([C@H](/C=C/CCC/C=C(CCCCCCCCC)\C)O)N
-> (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (atypical) 2 1 CCCCCCCC/C(C)=C/CCC/C=C/[C@H](O)[C@@H](N)CO
-> (2S,4E,8E)-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C=C/CC/C=C/C(O)[C@@H](N)CO
-> (2S,4E,8Z)-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C=C\CC/C=C/C(O)[C@@H](N)CO
-> (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 2 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@](C)(O)CO)C2)C(C)=C1
-> (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (atypical) 2 1 C/C(C)=C\CCC1=C(CO)C(C)=CC=C1C
-> (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (atypical) 2 1 CC(=O)c1c(O)cc(O)c2C(=O)O[C@H](/C=C/C=C/C=O)Cc12
-> (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 2 1 [H][C@@]1(C)O[C@]1([H])[C@]2([H])O[C@@]2([H])/C=C(C)/C(=O)O
-> (R)-3-hydroxy-undecanoic acid (atypical) 2 1 CCCCCCCC[C@@H](O)CC(O)=O
-> (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-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (atypical) 2 1 C/C=C/C=C/C=C/[C@@H]1CC2=C(C(O)=CC(O)=C2C(O1)=O)C
-> (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
-> (Z)-6-hydroxyaurone (atypical) 2 1 O=C1/C(CC2=C1C(O)=CC(O)=C2O)=C/C3=CC=C(C=C3)O
-> 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
-> 1,5-deutero-2-amino-4,6-dideoxy-hexitol (atypical) 2 1 [2H]C(O)[C@H](N)[C@@H](O)CC([2H])(C)O
-> 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol (atypical) 2 1 Oc1cccc2cccc(O)c12
-> 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol (atypical) 2 1 OC(OC(CO)CO)C(O)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-O-demethyl 3-epifusicoccin J 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
-> 18-hydroxylinoleic acid (atypical) 2 1 O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO
-> 19-hydroxyisopimara-7,15-dien-3-one (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\CC2[C@@](C)(CO)C(=O)CC[C@]12C)C3
-> 2',5'-dihydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=CC=C2)C3=C(O)C=CC(O)=C3
-> 2'-hydroxyflavanol (atypical) 2 1 OC1=C(C=CC=C1)C2CC(O)C3=C(C=CC=C3)O2
-> 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
-> 2,3-dihydroxy-undec-4-enoic acid (atypical) 2 1 CCCCCC/C=C/C(O)C(O)C(=O)O
-> 2,4,5-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C
-> 2,4-dihydroxybenzophenone (atypical) 2 1 O=C(C1=C(O)C=C(O)C=C1)C2=CC=CC=C2
-> 2,5,6-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C
-> 2,5-dimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1
-> 2,6-naphthalenediol (atypical) 2 1 C1=CC2=C(C=CC(=C2)O)C=C1O
-> 2-(2-hydroxyphenyl)-ethanol (atypical) 2 1 OC1=CC=CC=C1CCO
-> 2-(2-hydroxyphenyl)acetic acid (atypical) 2 1 O=C(O)Cc1ccccc1O
-> 2-amino-3-hydroxycyclopent-2-enon (atypical) 2 1 N/C1=C(O)/CCC1=O
-> 2-amino-6-methyldec-6-en-1-ol (atypical) 2 1 CCC/C=C(C)/CCC[C@@H](N)CO
-> 2-chloroadenine (atypical) 2 1 Nc1nc(Cl)nc2[nH]cnc12
-> 2-deoxystreptamine (atypical) 2 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
-> 2-octyl-4,6-dihydroxybenzoic acid (atypical) 2 1 OC1=CC(O)=CC(CCCCCCCC)=C1C(O)=O
-> 2-phenyl-4-hydroxy-6-methylchromane (atypical) 2 1 CC1=CC2=C(OC(C3=CC=CC=C3)CC2O)C=C1
-> 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
-> 2E,4E-decadienoic acid (atypical) 2 1 CCCCC/C=C/C=C/C(=O)O
-> 2R,3-dihydroxy-tetracos-17Z-enoic acid (atypical) 2 1 O=C(O)[C@H](O)C(O)CCCCCCCCCCCCC/C=C\CCCCCC
-> 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid (atypical) 2 1 CCCCC[C@@H](O)CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[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
-> 3'-hydroxyflavanol (atypical) 2 1 OC1=CC(C2CC(C3=C(O2)C=CC=C3)O)=CC=C1
-> 3,15,16-trihydroxyhexadecanoic acid (atypical) 2 1 O=C(O)CC(O)CCCCCCCCCCCC(O)CO
-> 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
-> 3,4-dehydro-6-hydroxymellein (atypical) 2 1 Cc2cc1cc(O)cc(O)c1c(=O)o2
-> 3,4-dihydroxybenzaldehyde (atypical) 2 1 O=Cc1ccc(O)c(O)c1
-> 3,5,7-trihydroxychromone (atypical) 2 1 OC1=CC(O)=C2C(OC=C(O)C2=O)=C1
-> 3,5-dichlorobenzene-1,2-diol (atypical) 2 1 OC1=CC(Cl)=CC(Cl)=C1O
-> 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) (atypical) 2 1 CCCCCC(O)CC(O)C(C)C(O)=O
-> 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-aminobutyric acid (atypical) 2 1 CC(N)CC(O)=O
-> 3-hydroxy-26-oxo-kijanolide (atypical) 2 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-methoxy-8-methylnaphthalene-1,2-diol (atypical) 2 1 CC1=CC=CC2=C1C(O)=C(O)C(OC)=C2
-> 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'-hydroxy-6-methylflavanone (atypical) 2 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C=C3)O
-> 4'-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C=C3)O
-> 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-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol (atypical) 2 1 CC1=C(O)C(CO)=C(C)C(C)=C1O
-> 4-hydroxy-15′-carboxylfarnesyltoluquinol (atypical) 2 1 C/C(CC/C=C(C)/CC/C=C(C)\C(O)=O)=C\CC1=CC(O)=C(C)C=C1O
-> 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol (atypical) 2 1 OC1=CC=C(CO)C=C1
-> 5,6,8-trihydroxy-3-methylisocoumarin (atypical) 2 1 CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2O
-> 5-hydroxy-2-decenoic acid (atypical) 2 1 CCCCCC(O)C/C=C/C(=O)O
-> 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien (atypical) 2 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
-> 6,3',4'-trihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O
-> 6,3'-dihydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3
-> 6,3'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3
-> 6,4'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O
-> 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one (atypical) 2 1 O=c1oc(CO)cc2cc(O)cc(O)c12
-> 6-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC=C3
-> 7-hydroxy-4-methylcoumarin (atypical) 2 1 Cc1cc(=O)oc2cc(O)ccc12
-> 7-hydroxy-5-methoxy-4,6-dimethylphthalide (atypical) 2 1 COc2c(C)c(O)c1C(=O)OCc1c2C
-> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 2 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O
-> 7-methylocta-2Z,4E-dienoic acid (atypical) 2 1 CC(C)C/C=C/C=C\C(=O)O
-> 9-dehydroxyeurotinone (atypical) 2 1 O=C1C2=C(CC(C=C(C=C3O)O)=C3O1)C=C(C)C=C2O
-> a-pyrrolidinose form of Pse5Ac7NR3HOBut (atypical) 2 1 N[C@](O)([C@H](O)[C@@H]1[C@@H](O)CC(O)(C(O)=O)N1)C
-> acrylic acid (atypical) 2 1 C=CC(=O)O
-> 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
-> 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
-> baicalein (atypical) 2 1 O=C1C=C(C2=CC=CC=C2)OC3=C1C(O)=C(O)C(O)=C3
-> burnettramic acid C aglycon (atypical) 2 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) 2 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) 2 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
-> C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 (atypical) 2 0
-> carnemycin H aglycon (atypical) 2 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1
-> caryan (ID 12525) (atypical) 2 0
-> chrysopanol (atypical) 2 1 O=C1C2=C(C=C(C)C=C2O)C(C3=C1C(O)=CC=C3)=O
-> cichorigenin (atypical) 2 1 OC(C=C(OC1=O)C(C=C1)=C2)=C2O
-> cladosporin (atypical) 2 1 C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(O2)=O)C(O)=CC(O)=C3
-> 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
-> cotylenol epimer (atypical) 2 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
-> curcumin (atypical) 2 1 COC1=CC(/C=C/C(CC(/C=C/C2=CC=C(C(OC)=C2)O)=O)=O)=CC=C1O
-> 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
-> deca-4,6,8-triyne-1-ol (atypical) 2 1 CC#CC#CC#CCCCO
-> desmethylasporyergosterol (atypical) 2 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) 2 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
-> di(2-hydroxyethyl)amine (atypical) 2 1 OCCNCCO
-> 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
-> enfumafungin aglycon (atypical) 2 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
-> epifusicoccin 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
-> erinacine D aglycon (atypical) 2 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) 2 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) 2 1 CC(C)/C3=C/2[C@H]1CC(O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> eurobenzophenone C (atypical) 2 1 OC1=CC(C)=CC(O)=C1C(C2=C(O)C=C(O)C=C2C(O)=O)=O
-> fisetin (atypical) 2 1 O=C1C(O)=C(OC2=C1C=CC(O)=C2)C3=CC=C(C(O)=C3)O
-> fomitoside E aglycon (atypical) 2 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
-> formononetin (atypical) 2 1 O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=CC(O)=C3
-> fridamycin E (atypical) 2 1 O=C1C2=C(C=CC(C[C@@](C)(O)CC(O)=O)=C2O)C(C3=C1C=CC=C3O)=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) 2 0
-> 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 S aglycon (atypical) 2 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
-> geraniol (atypical) 2 1 C/C(C)=C\CC/C(C)=C/CO
-> gliocladinin C aglycon (atypical) 2 1 OC1=CC=C(C2=CC(O)=C(C(O)=C2O)C3=CC=C(O)C=C3)C=C1
-> glucan moiety (atypical) 2 0
-> gotjawaside aglycon (atypical) 2 1 O=C1O[C@H](C([C@@H](C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O
-> H or O-methylphosphamide (atypical) 2 1 OP(OC)(N)=O
-> halorosellin B aglycon (atypical) 2 1 O=C3O/C(=C)C(c2c3c(O)cc(O)c2C)C
-> hydroquinone TIIA (atypical) 2 1 CC1=COC2=C1C(O)=C(O)C3=C2C=CC4=C3CCCC4(C)C
-> 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
-> indigotide A aglycon (atypical) 2 1 C/C=C/C=C/C1=CC2=C(CO1)C(O)=C(O)C(O)=C2
-> indigotide G, H aglycon (atypical) 2 1 C[C@H]1OC2=CC3=C(C(O)=C2C([C@@H]1C)=O)C(O)=CC(O)=C3
-> inner core (atypical) 2 0
-> isobutanol (atypical) 2 1 CC(C)CO
-> isorhamnetin (atypical) 2 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
-> L-erythronic acid 1,4-lactone (atypical) 2 1 O=C1OC[C@@H]([C@@H]1O)O
-> L-threonic acid 1,4-lactone (atypical) 2 1 O=C1OC[C@@H]([C@H]1O)O
-> macrosporin (atypical) 2 1 CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
-> magnolol (atypical) 2 1 C=CCC1=CC=C(C(C2=C(O)C=CC(CC=C)=C2)=C1)O
-> malvidin (atypical) 2 1 OC1=C(C2=CC(OC)=C(O)C(OC)=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> mericeramide A aglycon (atypical) 2 1 OC[C@H](N)[C@H](O)/C=C/CCC(O)C(C)(O)CCCCCCCC
-> mericeramide B aglycon (atypical) 2 1 OC[C@H](N)[C@H](O)/C=C/CCC(Cl)C(C)(O)CCCCCCCC
-> 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
-> mutilin (atypical) 2 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]
-> 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
-> N-(2-hydroxybenzyl)acetamide (atypical) 2 1 CC(=O)NCc1ccccc1O
-> N-(2-hydroxyphenyl)-2-hydroxyacetamide (atypical) 2 1 O=C(CO)Nc1ccccc1O
-> N-(2-hydroxyphenyl)acetamide (atypical) 2 1 CC(=O)Nc1ccccc1O
-> N-(3,4-dihydroxyphenyl)acetamide (atypical) 2 1 CC(=O)Nc1ccc(O)c(O)c1
-> neoruscogenin (atypical) 2 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]
-> norlichexanthone (atypical) 2 1 CC1=CC(O)=CC(OC2=C3C(O)=CC(O)=C2)=C1C3=O
-> O-antigen (ID 11140) (atypical) 2 0
-> O-antigen (ID 11143) (atypical) 2 0
-> O-antigen (ID 11269) (atypical) 2 0
-> O-antigen (ID 11901) (atypical) 2 0
-> O-antigen (ID 12090) (atypical) 2 0
-> O-antigen (ID 12092) (atypical) 2 0
-> O-antigen (ID 30648) (atypical) 2 0
-> O-antigen ID 11706 (atypical) 2 0
-> O-antigen ID 11708, 11710 (atypical) 2 0
-> octadec-9E-ene-1,18-diol (atypical) 2 1 OCCCCCCCC/C=C/CCCCCCCCO
-> octadecane-1,2-diol (atypical) 2 1 CCCCCCCCCCCCCCCCC(O)CO
-> orthosporin (atypical) 2 1 C[C@@H](CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2)O
-> peptide (atypical) 2 0
-> phenylethanol (atypical) 2 1 OCCC1=CC=CC=C1
-> 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
-> questin (atypical) 2 1 COC1=CC(O)=CC(C(C2=C3C(O)=CC(C)=C2)=O)=C1C3=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
-> rubrofusarin (atypical) 2 1 COc3cc(O)c2c(O)c1c(=O)cc(C)oc1cc2c3
-> Saccharomyces glycoprotein (atypical) 2 0
-> scyllo-quercitol (1-deoxy-scyllo-inositol) (atypical) 2 1 O[C@H]1[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]1O
-> < untitled 8 > (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 9 > (atypical) 2 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 10 > (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 11 > (atypical) 2 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
-> < untitled 12 > (atypical) 2 1 OC1=CC=C(O)C(OC)=C1
-> < untitled 13 > (atypical) 2 1 OC(CO)C1OC(CO)CO1
-> 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]
-> 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
-> sporormielloside aglycon (atypical) 2 1 COC1=C(O)C2=C(C(C3=C(O2)C=C(C)C=C3O)=O)C(O)=C1
-> sporulositol A aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
-> sporulositol B aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2
-> sporulositol C aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
-> sporulositol D aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@H]2O
-> stigmasterol (atypical) 2 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
-> teichulosonic acid (ID 11779) (atypical) 2 0
-> unidentified 12-hydroxytridecenoic acid (atypical) 2 0
-> 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
-> vibo-quercitol (1-deoxy-myo-inositol) (atypical) 2 1 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1
-> virescenoside R1 aglycon (atypical) 2 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) 2 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) 2 0
-> virescenoside Z10 aglycon (atypical) 2 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) 2 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 Z5 aglycon (atypical) 2 1 C[C@@]1(C(CC=C2C1CC[C@@]([C@@H](O)CCl)(C)C2)[C@@]3(C)CO)CCC3=O
-> virescenoside Z6 aglycon (atypical) 2 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) 2 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) 2 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) 2 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
-> xylapapuside B aglycon (atypical) 2 1 [H][C@]/12CC[C@](C)(CCO)CC1=C\C[C@@]3(C)[C@@](C)(O)CCC[C@]23C
-> (+)-abscisic acid (atypical) 1 1 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
-> (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
-> (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
-> (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
-> (2R,3E)-2-hydroxy-3-decenoic acid (atypical) 1 1 CCCCCC/C=C/[C@@H](O)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,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 C[C@H](C[C@H]1O)OC1=O
-> (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,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,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-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,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,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,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 O=C1O[C@H](C)C[C@@H]1O
-> (2S,4S)-N-(1-carboxyethyl)alanine (atypical) 1 1 C[C@H](N[C@H](C(O)=O)C)C(O)=O
-> (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,7E)-7-sphingenine-C16 (atypical) 1 1 OC([C@H](CO)N)CCC/C=C/CCCCCCCC
-> (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
-> (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
-> (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
-> (E)-2-ethylbut-2-enoic acid (atypical) 1 1 C/C=C(CC)/C(=O)O
-> (E,E)-farnesol (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO
-> (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,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-hydroxyundecanoic acid (atypical) 1 1 CCCCCCCC[C@H](O)CC(O)=O
-> (S)-torosachrysone (atypical) 1 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O
-> (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
-> -3,4)aDGlcp(1- moiety (atypical) 1 0
-> 1,11-dichloroarcyriaflavin A (atypical) 1 1 O=c1[nH]c(=O)c6c1c3c2cccc(Cl)c2[nH]c3c5[nH]c4c(Cl)cccc4c56
-> 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
-> 1,4,5-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-dihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C=CC=C3)=O
-> 1,5-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-hydroxy-3-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C=C(OC)C=C2O)C(C3=C1C=CC=C3)=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-tetradecanol (atypical) 1 1 CCCCCCCCCCCCCCO
-> 10-hydroxyundecanoic acid (atypical) 1 1 CC(O)CCCCCCCCC(O)=O
-> 10R-hydroxystearic acid (atypical) 1 1 CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O
-> 11-hydroxyoctadeca-7E,9E-dienoic acid (atypical) 1 1 CCCCCCCC(O)/C=C/C=C/CCCCCC(O)=O
-> 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-hydroxytrichobrasilenol (atypical) 1 1 C[C@H]1CC[C@]2([H])/C(CC(C)(C)C[C@]21[H])=C(CO)\CO
-> 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
-> 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) (atypical) 1 0
-> 14R-hydroxypalmitic acid (atypical) 1 1 CC[C@@H](O)CCCCCCCCCCCCCCCCCCCC(=O)O
-> 15,16-dihydroxyisopimar-7-en-19-oic acid (atypical) 1 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C(O)CO)C3
-> 1α-hydroxy-ent-13-epi-manoyl oxide (atypical) 1 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',3-dihydroxy-5'-methylchalcone (atypical) 1 1 CC1=CC(C(/C=C/C2=CC(O)=CC=C2)=O)=C(O)C=C1
-> 2,2-dihydroxyacetic acid (atypical) 1 1 O=C(O)C(O)O
-> 2,2-dimethylchromen-6-ol (atypical) 1 1 CC1(C=CC2=C(O1)C=CC(O)=C2)C
-> 2,3,4-trihydroxybutanoic acid (atypical) 1 0
-> 2,3-butandiol (atypical) 1 1 CC(O)C(O)C
-> 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-trihydroxyacetophenone (atypical) 1 1 OC1=CC(O)=CC(O)=C1C(C)=O
-> 2,4-dihydroxy-5-chloro-6-propyl-phenol (atypical) 1 1 CCCc1c(O)c(O)cc(O)c1Cl
-> 2,4-dihydroxy-5-chloro-6-propylphenol (atypical) 1 1 CCCc1c(O)c(O)cc(O)c1Cl
-> 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
-> 2,6-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-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol (atypical) 1 1 OCC(C1OCC(CO)O1)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-nonyl-4,6-dihydroxybenzoic acid (atypical) 1 1 OC1=CC(O)=CC(CCCCCCCCC)=C1C(O)=O
-> 2-oxindole-3-acetic acid (atypical) 1 1 O=C(O)CC1C(NC2=C1C=CC=C2)=O
-> 2-phenylethanamine (atypical) 1 1 NCCc1ccccc1
-> 2-sulfomalonic acid (atypical) 1 1 O=C(O)C(OS(=O)(O)=O)C(O)=O
-> 21β-hydroxyursolic 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)[C@@H](O)C[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C
-> 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
-> 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
-> 23-amino-tetracosane-2,3,22-triol (atypical) 1 1 CC(N)C(O)CCCCCCCCCCCCCCCCCCC(O)C(C)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
-> 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-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
-> 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C/C=C/C=C/[C@@H](O)C(O)=O
-> 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid (atypical) 1 1 O=C(O)CCCCCCC[C@H](O)C(=O)O
-> 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'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=CC(O)=C3
-> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C=C1
-> 3,5-dihydroxycinnamic acid (atypical) 1 1 OC1=CC(O)=CC(/C=C/C(O)=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-(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-(hydroxymethyl)-2-pentylphenol (atypical) 1 1 OC1=CC=CC(CO)=C1CCCCC
-> 3-(methylthio)propanoic acid (atypical) 1 1 O=C(O)CCSC
-> 3-aminopropan-1-ol (atypical) 1 1 C(CN)CO
-> 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-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate (atypical) 1 1 OC1=CC(OC(C2=C(CCCCCCC)C=C(O)C=C2O)=O)=CC(CCCCCCC)=C1
-> 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-13E-eicosenoic acid (atypical) 1 1 CCCCCC/C=C/CCCCCCCCCC(O)CC(O)=O
-> 3-hydroxy-5-methyl phenol (atypical) 1 1 OC1=CC(C)=CC(O)=C1
-> 3-methyl-acetobenzene-2,4-diol (atypical) 1 1 CC(C1=CC=C(O)C(C)=C1O)=O
-> 3-methylnaphthalene-1,6,8-triol (atypical) 1 1 OC1=CC(C)=CC2=C1C(O)=CC(O)=C2
-> 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
-> 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid (atypical) 1 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,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,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-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
-> 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'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C=C3)O
-> 4,5,6-trihydroxy-2-methoxyhexanoic acid (atypical) 1 1 O=C(O)C(OC)CC(O)C(O)CO
-> 4,8,12,16,20-pentamethyltricosanol (atypical) 1 1 CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO
-> 4-aminobutyric acid (atypical) 1 1 O=C(O)CCCN
-> 4-Bromobenzyl alcohol (atypical) 1 1 OCc1ccc(Br)cc1
-> 4-Chlorobenzyl alcohol (atypical) 1 1 OCc1ccc(Cl)cc1
-> 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-methylresorcinol (atypical) 1 1 OC1=CC(O)=C(C)C=C1
-> 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
-> 5,7-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-methylchroman-4-one (atypical) 1 1 OC1=CC(O)=CC(OC(C)C2)=C1C2=O
-> 5,7-dihydroxy-2-propylchromone (atypical) 1 1 CCCC1=CC(C2=C(O1)C=C(O)C=C2O)=O
-> 5,8-tetradecadienoic acid (atypical) 1 1 CCCCCC=CCC=CCCCC(O)=O
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 1 1 OC1=CC(O)=CC(CO)=C1
-> 5-chloro-6-hydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(Cl)c(O)cc(O)c1C(=O)O2
-> 5-ethyl-2-methylbenzene-1,3-diol (atypical) 1 1 OC1=CC(CC)=CC(O)=C1C
-> 5-heptylresorcinol (atypical) 1 1 OC1=CC(CCCCCCC)=CC(O)=C1
-> 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-hydroxymethyluracil (atypical) 1 1 O=c1[nH]cc(CO)c(=O)[nH]1
-> 5-hydroxypentanoic acid (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
-> 5α-lanosta-8,24-diene-3α,21-diol (atypical) 1 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
-> 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-hydroxymusizin (atypical) 1 1 OC1=C(C(C)=O)C(C)=CC2=C1C(O)=CC(O)=C2
-> 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
-> 7-desmethyldeoxyneofusapyrone aglycon (atypical) 1 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-hydroxycoumarin (atypical) 1 1 C1=CC(=CC2=C1C=CC(=O)O2)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
-> 8-aminooctanol (atypical) 1 1 NCCCCCCCCO
-> 8-hydroxydeca-2E,4Z-dienoic acid (atypical) 1 1 CCC(O)CC/C=C\C=C\C(=O)O
-> 8-methoxynaphthalene-1,6-diol (atypical) 1 1 OC1=CC=CC2=C1C(OC)=CC(O)=C2
-> 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
-> 9-methoxycarbonylnonyl (atypical) 1 1 COC(=O)CCCCCCCCO
-> alaninol (atypical) 1 1 NC(C)CO
-> 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
-> asperalacid E aglycon (atypical) 1 1 C[C@]1(CC/2)[C@@H](CCC(C(O)=O)=CC1)C2=C(C)\CO
-> asperflavin (atypical) 1 1 COC1=CC(O)=CC(C=C2C[C@@](C)(C3)O)=C1C(O)=C2C3=O
-> asperfuran (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2O1
-> Aspergillus glycoprotein (atypical) 1 0
-> 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
-> batatasin III (atypical) 1 1 OC1=CC=C(CCC2=CC(O)=CC(OC)=C2)C=C1
-> 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
-> 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]
-> 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
-> but-3-enohydroximol (atypical) 1 1 C=CC/C(O)=N/O
-> 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
-> campesterol (atypical) 1 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
-> 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
-> 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
-> 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
-> chromane moiety (atypical) 1 1 OC1=C([C@H](O)C[C@@H](C)O2)C2=CC=C1
-> cordyol C (atypical) 1 1 CC1=CC(OC2=C(O)C(O)=CC(C)=C2)=CC(O)=C1
-> 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
-> debenzoylpaeoniflorigenin (atypical) 1 1 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O)O
-> deca-2E,4E,6E-trienoic acid (atypical) 1 1 CCC/C=C/C=C/C=C/C(=O)O
-> decarboxyhydroxycitrinone (atypical) 1 1 CC1=C(O)C=C(O)C2=C1C(C)=C(CO)OC2=O
-> delphinidin (atypical) 1 1 OC1=C(C2=CC(O)=C(O)C(O)=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> denthyrsinin (atypical) 1 1 COC1=C(O)C(OC)=C2C(C=CC3=C2C=CC(O)=C3OC)=C1
-> dermochrysone (atypical) 1 1 O=C1C2=C(O)C3=C(C=C(OC)C=C3O)C=C2C[C@@](C1)(O)CC(C)=O
-> digoxigenin (atypical) 1 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
-> diplopimarane (atypical) 1 1 CC1(C)CCCC2=C1C(O)=C(O)C3=C2CC[C@](C)(C=C)[C@@H]3O
-> dodec-2E-enoic acid (atypical) 1 1 CCCCCCCCC/C=C/C(=O)O
-> dodecan-2-ol (atypical) 1 1 CCCCCCCCCCC(C)O
-> dodecane-1,11S-diol (atypical) 1 1 C[C@H](O)CCCCCCCCCCO
-> dunnianoside B aglycon (atypical) 1 1 O=C1C(C)(C)[C@@](C2=CC=C(C)C=C2)(C)C[C@H]1O
-> ECA (ID 11055) (atypical) 1 0
-> elaeicolaside A aglycon (atypical) 1 1 C[C@@]12[C@](C[C@H](O)C3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C)(OO)CCC1
-> epicoccamide D aglycon (atypical) 1 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCCCO)C)=O
-> 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
-> 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
-> 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
-> ganosinoside A aglycon (atypical) 1 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
-> gigantol (atypical) 1 1 COC1=C(O)C=C(CCC2=CC(O)=CC(OC)=C2)C=C1
-> 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
-> 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
-> glyscavin A aglycon (atypical) 1 1 OC1=CC=C(O)C(/C=C/C=C/C)=C1CO
-> glyscavin B aglycon (atypical) 1 1 OC1=CC=C(O)C(/C=C/CCC)=C1CO
-> glyscavin C (atypical) 1 1 OC1=CC=C(O)C(CCCCC)=C1CO
-> H, sugar residue or OS unit (atypical) 1 0
-> 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
-> 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
-> 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
-> 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
-> hexadecanol (atypical) 1 1 CCCCCCCCCCCCCCCCO
-> hormodin (atypical) 1 1 O=C(O)CCCC1=CNC2=C1C=CC=C2
-> 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
-> indigotide B aglycon (atypical) 1 1 C[C@@H]1OC2=CC3=C(C(O)=C2C([C@H]1C)=O)C(O)=CC(O)=C3
-> indole-3-acetic acid (atypical) 1 1 O=C(O)CC1=CNC2=C1C=CC=C2
-> iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) (atypical) 1 1 CC(C)CCCCCCC(O)C(O)=O
-> 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
-> isocoumarin moiety (atypical) 1 1 OC1=C2C(C=C(C)OC2=O)=CC(O)=C1
-> isotorachrysone (atypical) 1 1 COC1=CC(O)=CC2=C1C(O)=C(C(C)=O)C(C)=C2
-> juglanthraquinone A (atypical) 1 1 CCOC(C(C=C(C=C1C(C2C(O)=CC=CC23)=O)C(O)=O)=C1C3=O)=O
-> 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
-> 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-leucinol (atypical) 1 1 CC(C)C[C@H](N)CO
-> lactyl-peptide (atypical) 1 0
-> machaerinic acid (atypical) 1 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
-> 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
-> mannan backbone polysaccharide (ID 12034) (atypical) 1 0
-> mannan core (atypical) 1 0
-> matairesinol (atypical) 1 1 COC1=C(O)C=CC(C[C@H]2COC([C@@H]2CC3=CC(OC)=C(O)C=C3)=O)=C1
-> methoxycarbonyldiorcinol (atypical) 1 1 COC(C1=C(O)C=C(OC2=CC(C)=CC(O)=C2)C=C1C)=O
-> methylacetophenone (atypical) 1 1 CC(=O)c1cc(C)c(O)cc1O
-> morin (atypical) 1 1 O=C1C(O)=C(OC2=C1C(O)=CC(O)=C2)C3=C(O)C=C(O)C=C3
-> mycophenolic acid (atypical) 1 1 COC1=C(C(CO2)=C(C(O)=C1C/C=C(C(CC(O)=O)O)\C)C2=O)C
-> 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-(2-hydroxyethyl)-2-aminoethylphosphonic acid (atypical) 1 1 OP(CCNCCO)(O)=O
-> N-(diaminomethylidene)formamide (atypical) 1 1 N=C(N)NC=O
-> naphtalene-1,8-diol (atypical) 1 1 OC1=CC=CC2=C1C(O)=CC=C2
-> 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
-> O-polysaccharide (atypical) 1 0
-> octa-2E,4E,6E-trienoic acid (atypical) 1 1 C/C=C/C=C/C=C/C(=O)O
-> oleanolic acid (atypical) 1 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
-> 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
-> pelargonidin (atypical) 1 1 OC1=C(C2=CC=C(O)C=C2)[O+]=C3C=C(O)C=C(O)C3=C1
-> 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
-> 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
-> phenolphtiocerol (atypical) 1 1 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1
-> phlorobutyrophenone (atypical) 1 1 CCCC(=O)c1c(O)cc(O)cc1O
-> 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
-> porphyra-334 (atypical) 1 1 CC(O)C(N/C1=C(O)/C(=N/CC(=O)O)CC(O)(CO)C1)C(=O)O
-> protein CSP, MSP-1 to MSP-10 (atypical) 1 0
-> protobioside aglycon (atypical) 1 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
-> puniceusine O aglycon (atypical) 1 1 CC1=C(O)C(C=NC=C2)=C2C=C1OC
-> R-(-)-5-hydroxymellein (atypical) 1 1 C[C@@H]1CC2=C(O)C=CC(O)=C2C(O1)=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
-> 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
-> regiolone (atypical) 1 1 O=C1CC[C@@H](O)c2cccc(O)c12
-> repeat unit of EPS (ID 12344) (atypical) 1 0
-> repeating units of teichoic acid (IDs 12356-12359) (atypical) 1 0
-> 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
-> 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
-> 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
-> scillarenin A (atypical) 1 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
-> silybin A (atypical) 1 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) 1 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
-> < untitled 14 > (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 15 > (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O
-> < untitled 16 > (atypical) 1 1 CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O
-> < untitled 17 > (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 18 > (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 19 > (atypical) 1 1 CC1COC(C(O)CO)O1
-> < untitled 20 > (atypical) 1 1 CC1SC(=S)NC1C(=O)O
-> < untitled 21 > (atypical) 1 1 CC3(C)O[C@H]2OC(CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3
-> < untitled 22 > (atypical) 1 1 CC4(O)C(=O)c3c(O)c2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 23 > (atypical) 1 1 CC4(O)C(=O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 24 > (atypical) 1 1 CC4(O)C(O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O
-> < untitled 25 > (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 26 > (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 27 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1C(N)=O
-> < untitled 28 > (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 29 > (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 30 > (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 31 > (atypical) 1 1 C[C@H]1CC[C@@H]([C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3
-> < untitled 32 > (atypical) 1 1 N=C1NCC([C@H](O)[C@@H](N)C(=O)O)N1
-> < untitled 33 > (atypical) 1 1 O1C(CO)COC1C(O)CO
-> < untitled 34 > (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 35 > (atypical) 1 1 O=C1C(O)=C(C(C)O1)O
-> < untitled 36 > (atypical) 1 1 O[C@@]1(C(O)=O)C[C@@H](O)[C@@H](O)[C@@H](O)C1
-> < untitled 37 > (atypical) 1 1 OC1(C(C)=O)C=CCO1
-> < untitled 38 > (atypical) 1 1 OC1=CC(/C=C/C(O)=O)=CC(OC)=C1
-> < untitled 39 > (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
-> 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
-> 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
-> sphinga-4E,8E-dienine (atypical) 1 1 CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
-> 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
-> 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
-> strophanthidin (atypical) 1 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
-> 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
-> teichulosonic acid (ID 11774) (atypical) 1 0
-> 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
-> tetradecane-1,14-diol (atypical) 1 1 OCCCCCCCCCCCCCCO
-> torosachrysone (atypical) 1 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O
-> 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
-> 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
-> 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
-> urdamycin A aglycon (atypical) 1 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 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
-> vanillic acid (atypical) 1 1 COC1=CC(C(O)=O)=CC=C1O
-> 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
-> water elimination product of the aldehyde (atypical) 1 1 O=C/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1
-> xanthorin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C(O)=C1
-> 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
-> 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
-> α-D-5-deoxy-5-methylthio-xylofuranose (atypical) 1 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
-> ω-hydroxyxanthorin (atypical) 1 1 OC1=CC(CO)=CC2=C1C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O
Suc nsu* 106 24 0220 1,4 *OCCCCO*/6=O/3=O succinic acid (HOOC-CH2-CH2-COOH)
-> Suc 85 73 adda 1 [C](=O)(O)[CH2][CH2][C](=O)(O)
Sug sug 219 109 1,2 alias: any monosaccharide
-> 5-methylthio-xylose (atypical) 25 1 O[C@@H]1[C@@H]([C@H]([C@@H](CSC)O1)O)O
-> Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C (atypical) 17 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) 14 1 C[C@H]1O[C@@H](O)[C@@H](O)C(O)(O)[C@@H]1O
-> anhKdo (atypical) 10 0
-> xylo-hexos-4-ulose derivative (atypical) 10 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
-> 5-methylthioribose (atypical) 7 1 CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> 2,3,4-triamino-2,3,4-trideoxy-L-arabinose (atypical) 6 1 O[C@@H]1[C@H](N)[C@@H](N)[C@@H](N)CO1
-> 2,3,6-trideoxy-3-amino-D-ribopyranose (atypical) 6 1 C[C@H]([C@H]([C@H]1N)O)OC(C1)O
-> ??anhKdo? (atypical) 6 0
-> tricyclic uronic acid (atypical) 6 1 O[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3[C@H]2O
-> β-D-1-amino-1-deoxyribofuranose (atypical) 6 1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> D-gluconic acid (atypical) 5 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-> methylthiolincosamide (atypical) 5 1 CS[C@H]1O[C@H]([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O
-> anhMan-ol1d (atypical) 4 0
-> bD4dthrHexp4enodialdose (atypical) 4 1 O[C@@H]1OC(C=O)=C[C@@H](O)[C@@H]1O
-> (2-amino-2-carboxyethyl)thiolincosamide (atypical) 3 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
-> 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
-> 2-hydroxyethylthiolincosamide (atypical) 3 1 C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SCCO)[C@H](O)[C@@H](O)[C@H]1O
-> 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) (atypical) 3 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
-> 6-deoxy-5C-methyl-lyxo-hexose (atypical) 3 1 C[C@@]1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
-> 1-amino-1,6-dideoxymannose, 1-aminorhamnose (atypical) 2 1 C[C@@H]1OC(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
-> 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose (atypical) 2 1 C[C@H]([C@H]([C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)S)N)O
-> 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-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
-> 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
-> 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 2 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-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
-> D-erythronic acid 1,4-lactone (atypical) 2 1 O=C1[C@H](O)[C@H](O)CO1
-> D-xylonic nitrile (atypical) 2 1 N#C[C@H](O)[C@@H](O)[C@H](O)CO
-> < untitled 0 > (atypical) 2 1 O[C@@H]1[C@@H]O[C@@H](C)[C@@H]1O
-> xDManaN1N (atypical) 2 0
-> (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose (atypical) 1 1 O[C@H]1[C@H]([C@H](C[C@](CO)(O)O1)O)N
-> 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-deoxy-tetritol (atypical) 1 1 CC(O)C(O)CO
-> 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) (atypical) 1 0
-> 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-2,6-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-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
-> 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-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
-> 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 1 1 C[C@H]1O[C@@H](O)C[C@](C)(N)[C@H]1N
-> 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 1 1 C[C@H]1O[C@@H](O)C[C@](C)(N(=O)=O)[C@H]1N
-> 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid (atypical) 1 1 CC([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)N)N
-> 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-Hepp (atypical) 1 0
-> 6-deoxy-Hex (atypical) 1 0
-> cinerulose A (atypical) 1 1 C[C@H]1C(=O)CC[CH](O1)O
-> cinerulose B (atypical) 1 0
-> Glc or Gal (unclear) (atypical) 1 0
-> Glc, Man or Gal (atypical) 1 0
-> glucitol diacetal (atypical) 1 1 OC(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
-> L-aculose (atypical) 1 1 C[C@@H]1O[C@@H](O)CCC1=O
-> < untitled 1 > (atypical) 1 1 C[S+](CCC[NH3+])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> < untitled 2 > (atypical) 1 1 O=C1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O
-> 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-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-5-methylgalacturonic acid (atypical) 1 1 O=C(O)[C@](C)1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
SUG * sug 77 37 1 superclass: any monosaccharide
-> SUG 154 94 <ANY> 1
Tag-onic hex ket 2 1 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 1 1 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
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
Tet tet sug 0 0 1 alias: tetrose
Thr nsu pep 64 25 0113 1,2 A21m_2*N threonine (2S,3R)
-> ?-Thr 206 160 anod 2 [CH3][C@H](O)[C@@H](N)[C](=O)O ; [CH3][C@@H](O)[C@H](N)[C](=O)O
-> L-Thr 72 65 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 18 11 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 4 4 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
Tig mva* lip 4 1 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
Tyr nsu pep 3 3 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 43 19 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
Und mva* alk 12 8 22222222223 1 *OCCCCCCCCCCC undecanol
-> Und 27 27 odddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Vac mva* lip 6 3 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 8 3 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
Vl mva* lip 3 3 02223 1 *OCCCCC/3=O valeric acid
-> Vl 7 7 adddd 1 [CH3][CH2][CH2][CH2][C](=O)O
Xul pen ket 14 10 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 946 228 11112 1 ?212h xylose
-> b-D-Xylp 3346 2216 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Xylp 808 352 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 73 38 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? 10 8 ?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 7 7 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)
XylN-onic pen opn 16 3 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 9 6 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