CSDB monomer namespace
Please note! The statistics on this page is from 2016 (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 | 1 | 1 | *OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233 | tuberculostearic acid (10-methyl-octadecanoic acid) |
| ?-10b1C19 R-10b1C19 | 9 1 | 8 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 | |||
| 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 | 4 | 3 | *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 | 280 | 76 | *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O022222221122222213 | 17-hydroxy-cis-9-octadecenoic acid |
| ?-17HOOle R-17HOOle S-17HOOle | 95 21 4 | 95 21 4 | [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 | 25 | 8 | *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 | 28 | 19 | [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 | |||
| 1dEry-ol | tet | ol | 11 | 10 | 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 1 | 5 1 | [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? a-D-1dGlcp ?-?-1dGlc? ?-D-1dGlcp | 182 4 2 2 1 | 173 4 2 2 1 | [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)[C@@H](O)1 dooodo4 variants possible; use an icon → doo??o[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 dooodo | |||
| 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 | 11 | 3 | *1OCC^XCCO*4/4O*2/3=O0122 | 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) |
| S-2,4HOBut R-2,4HOBut | 154 15 | 66 6 | [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 | 16 10 4 1 | 16 10 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 | 2 | 2 | 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 | 27 | 12 | *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213 | 27-hydroxy-octacosanoic acid |
| ?-27HOMon | 88 | 80 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddod | |||
| 27oxoMon | nsu* | lip | 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 | |||
| 2b14b1Pam | mva* | lip | 3 | 1 | *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O0121222222222333 | 2,4-dimethyl-tetradecanoic acid |
| 2b14b1Pam | 12 | 5 | [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O addddddddddddddd | |||
| 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 | 2 | 1 | ?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 | |||
| 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 | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddd | |||
| 2HOC15 | nsu | lip | 10 | 5 | *1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223 | 2-hydroxy-pentadecanoic acid |
| R-2HOC15 ?-2HOC15 | 7 1 | 7 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddd | |||
| 2HOC16={t3} | nsu | lip | 34 | 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 | 48 | 17 | *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 | 64 | 38 | *1OCC^XCCCCCCCCCC/4O*2/3=O012222222223 | 2-hydroxy-dodecanoic acid |
| ?-2HOLau S-2HOLau R-2HOLau | 68 17 2 | 61 11 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddd | |||
| 2HOLig | nsu | lip | 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 | 73 | 27 | *1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223 | 2-hydroxy-tetradecanoic acid |
| ?-2HOMyr S-2HOMyr R-2HOMyr | 45 13 4 | 45 13 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddd | |||
| 2HOPam | nsu | lip | 120 | 33 | *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223 | 2-hydroxy-hexadecanoic acid |
| ?-2HOPam R-2HOPam S-2HOPam | 51 43 2 | 51 43 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddd[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddd | |||
| 2HOSte | nsu | lip | 88 | 24 | *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 | 7 | 3 | *1OCC^XCCO*4/6=O/4O*2/3=O0120 | malic acid (2-hydroxysuccinic acid) | |
| ?-2HOSuc S-2HOSuc R-2HOSuc | 12 6 6 | 12 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 | 4 | 4 | [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 | 55 | 6 | ?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) | |||||
| 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 | 6 | 5 | AaXdA-2x_2-5*N*_2*C_3*C0002033 | 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown) | |
| ?-3HO2,3MePro-5-oxo | 16 | 16 | [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O) anodNdd | |||
| 3HO3MeGlt | nsu | 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 | 24 | 7 | *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223 | 3-hydroxy-icosanoic acid |
| ?-3HOAch R-3HOAch | 43 6 | 23 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddddd | |||
| 3HOaiVl | nsu | lip | 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 | 4 | 2 | *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223 | 3-hydroxy-docosanoic acid |
| ?-3HOBeh | 6 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddd | |||
| 3HOBut | nsu | lip | 276 | 142 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
| ?-3HOBut R-3HOBut S-3HOBut | 202 157 112 | 153 153 102 | [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 | 6 | 5 | *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 | 4 | 3 | *1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223 | 3-hydroxy-pentadecanoic acid |
| R-3HOC15 ?-3HOC15 | 8 3 | 8 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
| 3HODco | nsu | lip | 233 | 84 | *1OCCC^XCCCCCCC/5O*3/3=O0212222223 | 3-hydroxy-decanoic acid |
| ?-3HODco R-3HODco | 234 113 | 135 51 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddd | |||
| 3HOHxo | nsu | lip | 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 | 17 | 11 | *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133 | 3-hydroxy-iso-pentadecanoic acid |
| R-3HOiC15 ?-3HOiC15 | 15 12 | 13 11 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
| 3HOiMar | nsu | lip | 62 | 22 | *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133 | 3-hydroxy-iso-heptadecanoic acid |
| ?-3HOiMar R-3HOiMar | 42 39 | 23 22 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
| 3HOiMyr | nsu | lip | 4 | 2 | *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133 | 3-hydroxy-iso-tetradecanoic acid |
| ?-3HOiMyr R-3HOiMyr | 10 2 | 5 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd | |||
| 3HOiVl | nsu* | lip | 1 | 1 | *1OCCCC/5C/5O*3/3=O02033 | 3-hydroxy-isovaleric acid |
| 3HOiVl | 16 | 16 | [CH3][C]([CH3])(O)[CH2][C](=O)O adodd | |||
| 3HOLau | nsu | lip | 415 | 122 | *1OCCC^XCCCCCCCCC/5O*3/3=O021222222223 | 3-hydroxy-dodecanoic acid |
| ?-3HOLau R-3HOLau | 360 240 | 165 99 | [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 | 19 | 7 | *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223 | 3-hydroxy-heptadecanoic acid |
| ?-3HOMar R-3HOMar | 11 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
| 3HOMyr | nsu | lip | 1531 | 278 | *1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradecanoic acid |
| ?-3HOMyr R-3HOMyr | 1539 790 | 527 271 | [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 | 329 | 78 | *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223 | 3-hydroxy-hexadecanoic acid |
| ?-3HOPam R-3HOPam | 210 116 | 131 72 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddd | |||
| 3HOPro | nsu* | lip | 1 | 1 | *1OCCCO*3/3=O022 | beta-lactic acid (3-hydroxypropanoic acid) |
| 3HOPro | 11 | 9 | [CH2](O)[CH2][C](=O)O ado | |||
| 3HOSte | nsu | lip | 124 | 29 | *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223 | 3-hydroxy-stearic acid |
| ?-3HOSte R-3HOSte | 189 60 | 97 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddd | |||
| 3oxoMyr | mva* | lip | 15 | 10 | *OCCCCCCCCCCCCCC/5=O/3=O02022222222223 | 3-oxo-tetradecanoic acid |
| 3oxoMyr | 30 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O addddddddddddd | |||
| 4,6daraHexN | hex | ald | 0 | 0 | ?12d2m_2*N111213 | 2-amino-2,4,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Anodod (acyclic), onoddd (pyranose) | |||||
| 4,7anhKdo | oct* | ket | 20 | 7 | A?d1122h_4-700211112 | 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-4,7anhKdo? 4,7anhKdoa | 6 4 | 6 4 | 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) axdxooxo | |||
| 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 | 7 | ?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 | |||
| 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 | 11 | 10 | ?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 | 4 1 | 4 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 | 1 | 1 | *1OCCCCO*4/3=O0222 | 4-hydroxybutanoic acid |
| 4HOBut | 35 | 35 | [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 | 41 | 35 | [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 | 7 | 7 | [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O DDDNDDa | |||
| 6dAllN | hex | ald | 0 | 0 | ?2222m_2*N111113 | 2-amino-2,6-dideoxyallose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6dallHep | hep | ald | 0 | 0 | ?2222dh1111122 | 6-deoxy-allo-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6dAlt | hex | ald | 52 | 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 | |||
| 6daltHep | hep | ald | 17 | 11 | ?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 | |||
| 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) | |||||
| 6dGulN | hex | ald | 0 | 0 | ?2212m_2*N111113 | 2-amino-2,6-dideoxygulose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6dgulHep | hep | ald | 9 | 2 | ?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) | |||||
| 6dIdoN | hex | ald | 0 | 0 | ?1212m_2*N111113 | 2-amino-2,6-dideoxyidose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6didoHep | hep | ald | 9 | 5 | ?1212dh1111122 | 6-deoxy-ido-heptose |
| b-D-6didoHepp a-D-6didoHepp | 7 1 | 6 1 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo | |||
| 6dmanHep | hep | ald | 46 | 12 | ?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 | |||
| 6dTal | hex | ald | 247 | 90 | ?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? | 318 50 14 13 10 7 6 4 3 2 1 | 246 37 12 13 7 7 5 4 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 | 6 | ?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 | 2 | 2 | ?21U2m111013 | 6-deoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo b-D-6dxylHexp-4-ulo | 2 1 1 | 2 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 oooxdd | |||
| 6dxylHexN-4-ulo | hex | ald | 44 | 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 | 6 | 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) |
| a-8eAcip ?-8eAcip b-8eAcip | 2 1 1 | 2 1 1 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
| 8eLeg | non* | ket | 18 | 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 | 4 | 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 | 69 | 13 | *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 | 34 | 16 | ?2d12m112113 | 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul |
| a-Abep a-Abe? ?-Abep ?-Abe? | 164 3 3 1 | 143 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* | 17142 | 3211 | *OCC/3=O03 | acetic acid | |
| Ac | 24758 | 11469 | [CH3][C](=O)O ad | |||
| Ach | mva* | lip | 2 | 2 | *OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223 | arachidic acid (icosanoic acid) |
| Ach | 11 | 11 | [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 | 2 | 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 | 4 1 | 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 | |||
| 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 | |||
| Ala | nsu | pep | 364 | 103 | A2m_2*N013 | alanine |
| L-Ala D-Ala ?-Ala | 349 287 150 | 320 201 98 | [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 | 31 | 12 | @ALKYL | superclass: alcohol residue (alkyl) |
| ALK | 86 | 78 | <ANY> | |||
| All-ol | hex | ol | 0 | 0 | h2222h211112 | allitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| All1N5NA | hex | ald | 9 | 3 | ?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) | |||||
| AllA | hex | ald | 0 | 0 | ?2222A111110 | alluronic acid |
| no configuration variants are populated | Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose) | |||||
| AllN | hex | ald | 1 | 1 | ?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* | 7 | 3 | *OCC=C212 | allyl alcohol | |
| Allyl | 81 | 81 | [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 | 53 | 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 | 41 | 18 | ?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* | 115 | 65 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
| Am | 233 | 217 | [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 | |||
| ANY | * | 7 | 3 | superclass: any residue | ||
| ANY | 200 | 111 | <ANY> | |||
| 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 | 117 | 117 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3 .DDxODODDDDDDODD | |||
| Ara | pen | ald | 3146 | 125 | ?122h11112 | arabinose |
| a-L-Arap a-D-Araf a-L-Araf b-D-Araf ?-L-Araf ?-D-Araf ?-?-Araf b-L-Araf b-L-Arap ?-?-Arap b-D-Arap ?-?-Ara? a-L-Ara? a-D-Arap ?-L-Arap ?-L-Ara? a-?-Araf a-?-Arap b-?-Arap ?-D-Ara? b-?-Araf ?-D-Arap b-L-Ara? a-D-Ara? a-?-Ara? b-?-Ara? | 1167 772 704 211 105 96 67 45 44 44 43 39 37 26 26 24 23 17 11 4 4 3 2 2 1 1 | 1077 144 432 83 55 45 32 32 40 19 37 23 24 21 16 23 12 17 11 4 3 3 1 2 1 1 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ooodo2 variants possible; use an icon → 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 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??[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 ooood3 variants possible; use an icon → ?oo??2 variants possible; use an icon → ooodo2 variants possible; use an icon → ooood2 variants possible; use an icon → ooood3 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 ooood2 variants possible; use an icon → ?oo??2 variants possible; use an icon → ?oo??4 variants possible; use an icon → ?oo??4 variants possible; use an icon → ?oo?? | |||
| Ara-ol | pen | ol | 57 | 30 | h122h21112 | arabinitol |
| D-Ara-ol ?-Ara-ol L-Ara-ol | 78 20 6 | 74 20 6 | [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 | 263 | 85 | ?122h_4*N11112 | 4-amino-4-deoxyarabinose |
| b-L-Arap4N ?-L-Arap4N ?-?-Arap4N a-L-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N | 453 40 21 13 4 3 1 1 1 | 351 28 15 10 3 3 1 1 1 | [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooond2 variants possible; use an icon → ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?[CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ?oon?[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ?oon?2 variants possible; use an icon → ?oon?[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon? | |||
| Asc | hex* | ald | 5 | 4 | ?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 | 71 | 47 | A2dA_2*N_4*N0120 | asparagine |
| ?-Asn L-Asn | 117 89 | 116 84 | [C](=O)(N)[CH2][CH](N)[C](=O)O andN [C](=O)(N)[CH2][C@H](N)[C](=O)O andN | |||
| Asp | nsu | pep | 7 | 7 | A2dA_2*N0120 | aspartic acid |
| D-Asp ?-Asp L-Asp | 15 6 5 | 15 6 5 | [C](=O)(O)[CH2][C@@H](N)[C](=O)O anda [C](=O)(O)[CH2][CH](N)[C](=O)O anda[C](=O)(O)[CH2][C@H](N)[C](=O)O anda | |||
| aThr | nsu | pep | 10 | 6 | A22m_2*N0113 | allothreonine (2S,3S) |
| D-aThr L-aThr ?-aThr | 65 3 2 | 64 3 2 | [CH3][C@@H](O)[C@@H](N)[C](=O)O anod [CH3][C@H](O)[C@H](N)[C](=O)O anod2 variants possible; use an icon → anod | |||
| Beh | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223 | behenic acid (docosanoic) |
| Beh | 13 | 12 | [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* | 17 | 5 | *OC(CC^ZCC^ZCC^Z$4)0111112 | benzoic alcohol | |
| Bn | 34 | 34 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O DDDDDDo | |||
| Bu | mva* | alk | 11 | 8 | *OCCCC2223 | butanol |
| Bu | 18 | 18 | [CH3][CH2][CH2][CH2]O oddd | |||
| But | mva* | lip | 55 | 20 | *OCCCC/3=O0223 | butyric acid |
| But | 36 | 36 | [CH3][CH2][CH2][C](=O)O addd | |||
| Bz | mva* | 5 | 1 | *OC(CC^ZCC^ZCC^Z$4)/3=O0111110 | benzoic acid | |
| Bz | 172 | 149 | [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O DDDDDDa | |||
| C12={5} | mva* | lip | 22 | 7 | *OCCCCC=^XCCCCCCC/3=O022211222223 | dodec-5-enoic acid |
| C12={5} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddd | |||
| C12={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCC/3=O022221122223 | dodec-6-enoic acid |
| C12={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddd | |||
| 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 | 6 | 4 | *OCCCCCCCCCCCCC/3=O0222222222223 | tridecanoic acid |
| C13 | 8 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
| C14={5} | mva* | lip | 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 | 5 | 3 | *OCCCCCC=^XCCCCCCCC/3=O02222112222223 | tetradec-6-enoic acid |
| C14={6} | 4 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddd | |||
| C14={7} | mva* | lip | 23 | 8 | *OCCCCCCC=^XCCCCCCC/3=O02222211222223 | tetradec-7-enoic acid |
| C14={7} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdddddd | |||
| C14={8} | mva* | lip | 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 | 22 | 5 | *OCCCCCCCCCCCCCCC/3=O022222222222223 | pentadecanoic acid |
| C15 | 33 | 26 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| C16={11} | mva* | lip | 5 | 3 | *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 | 8 | 5 | *OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223 | hexadec-6-enoic acid |
| C16={6} | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddd | |||
| C16={?,?} | mva* | lip | 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} | 19 | 17 | [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 | 39 | 5 | [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 | 262 | 260 | [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 | |||
| Ccr | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223 | carboceric acid (heptacosanoic acid) |
| Ccr | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddd | |||
| cdPam | mva* | lip | 3 | 3 | *OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223 | cis-palmitoleic (hexadecenoic) acid |
| cdPam | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd | |||
| CER | nsu* | lip | 17 | 9 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
| CER | 190 | 190 | <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* | 110 | 34 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
| Cho | 311 | 234 | 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 | 92 | 89 | [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* | 20 | 12 | *NCO/3=O | carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) | |
| Cm | 204 | 176 | [C](=O)(O)N ? | |||
| Col | hex* | ald | 53 | 27 | ?1d21m112113 | 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul |
| a-Colp a-Col? ?-Colp b-Colp | 138 10 1 1 | 91 10 1 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 oododd[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd | |||
| Crt | mva* | lip | 15 | 8 | *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223 | cerotic acid (hexacosanoic acid) |
| Crt | 28 | 25 | [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 | |||
| Cyanidin | nsu* | 1 | 1 | @cyanidin~0001010100010011 | 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) | |
| Cyanidin | 86 | 86 | 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 | 3 | 3 | A2h_2*N_3*S012 | cysteine |
| L-Cys ?-Cys | 10 4 | 10 4 | [CH2](S)[C@H](N)[C](=O)O anh [CH2](S)[CH](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 | 55 | 29 | *OCCCCCCCCCC/3=O0222222223 | capric acid (decanoic acid) |
| Dco | 97 | 72 | [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 | 2 | 2 | A1d22212m012111113 | 3,9-dideoxy-D-threo-D-altro-nononic acid |
| DD3,9dthraltNon-onic | 4 | 4 | [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O) aodoooood | |||
| DDaltHep | hep* | ald | 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 | 25 | 4 | ?21122h1111112 | D-glycero-D-galacto-heptose |
| b-DDgalHepp a-DDgalHepp | 28 4 | 10 4 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo | |||
| 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 | 318 | 87 | ?11222h1111112 | D-glycero-D-manno-heptose |
| a-DDmanHepp b-DDmanHepp ?-DDmanHepp ?-DDmanHep? | 1030 22 19 3 | 668 22 13 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[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 | |||
| 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 | 11 | 11 | [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 | 38 | 8 | ?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? | 598 78 46 31 15 5 2 | 298 38 32 16 14 3 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd2 variants possible; use an icon → odoodd[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd2 variants possible; use an icon → odoodd[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Adoood3 variants possible; use an icon → ?do??d | |||
| 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 | 8-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic) |
| b-DL3,9dglcNonp5N7N-ulosonic | 6 | 6 | [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 | 23 | 11 | ?12112h1111112 | D-glycero-L-gluco-heptose |
| a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep? | 10 6 1 1 | 10 6 1 1 | [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodoo3 variants possible; use an icon → ?oo??oo | |||
| DLmanHep | hep* | ald | 0 | 0 | ?22112h1111112 | D-glycero-L-manno-heptose |
| no configuration variants are populated | Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose) | |||||
| dPam | mva* | lip | 10 | 6 | *OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123 | palmitoleic acid (hexadecenoic acid) |
| dPam | 22 | 22 | [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 | 8 | 5 | ?2d21d2m_4*1C^RC/2O*21120121313 | 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose |
| b-Erwiniose? a-Erwiniose? | 8 2 | 8 1 | [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odo?dodod[CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odoodod?d | |||
| Ery-ol | tet | ol | 304 | 51 | h22h2112 | erythritol |
| D-Ery-ol ?-Ery-ol L-Ery-ol | 125 36 28 | 125 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 | 5 | 4 | 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 | 29 | 16 | *OCC23 | ethanol |
| Et | 46 | 46 | [CH3][CH2]O od | |||
| EtN | nsu* | 596 | 281 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
| EtN | 1988 | 1501 | [CH2](N)[CH2](O) on | |||
| Etg | di* | ol | 7 | 4 | hh22 | ethylene glycol |
| Etg | 38 | 31 | [CH2](O)[CH2](O) oo | |||
| Fo | mva* | 268 | 45 | *OC=O | formic acid | |
| Fo | 216 | 161 | [CH](=O)O a | |||
| Fru | hex | ket | 626 | 88 | h?122h201112 | fructose (arabino-hex-2-ulose) |
| b-D-Fruf a-D-Fruf b-D-Frup ?-D-Fru? ?-D-Fruf b-?-Fruf ?-D-Frup | 545 25 9 9 5 1 1 | 351 24 9 9 5 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) oooood3 variants possible; use an icon → o?oo??[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooodo2 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 | 969 | 377 | ?2112m111113 | 6-deoxygalactose (fucose) |
| a-L-Fucp b-D-Fucp a-D-Fucp a-?-Fucp b-L-Fucp ?-L-Fucp a-?-Fuc? a-D-Fucf ?-L-Fuc? a-L-Fuc? ?-?-Fucp ?-?-Fuc? b-D-Fucf ?-D-Fuc? ?-D-Fucp b-L-Fuc? b-?-Fucp a-D-Fuc? b-?-Fucf | 1582 427 157 74 69 51 44 32 25 22 19 18 5 4 4 2 2 1 1 | 1174 418 131 59 56 42 40 26 25 18 19 16 5 4 4 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 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??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??d2 variants possible; use an icon → ?oo??d2 variants possible; use an icon → oooodd4 variants possible; use an icon → ?oo??d[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[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 → oooodd2 variants possible; use an icon → ?oo??d2 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 | 89 | 51 | ?2112m_3*N111113 | 3-amino-3,6-dideoxygalactose |
| a-D-Fucp3N b-D-Fucp3N ?-?-Fucp3N a-?-Fucp3N a-L-Fucp3N ?-D-Fucp3N b-L-Fucp3N ?-D-Fuc?3N | 130 61 5 5 4 2 2 1 | 105 60 4 4 4 2 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 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)[CH](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 | 59 | 22 | ?2112m_4*N111113 | 4-amino-4,6-dideoxygalactose (thomosamine if D) |
| a-D-Fucp4N a-L-Fucp4N a-D-Fuc?4N b-D-Fucp4N b-?-Fucp4N ?-D-Fucp4N | 62 4 3 3 2 1 | 59 4 3 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 ?oon?d[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd2 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 | 540 | 212 | ?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 a-D-Fuc?N b-L-FucfN ?-D-FucpN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN | 426 131 92 10 6 5 4 4 4 2 1 1 1 1 1 | 360 127 92 8 6 5 4 4 4 2 1 1 1 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 onoodd3 variants possible; use an icon → ?no??d2 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](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 | 118 | 59 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
| b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N | 111 104 7 3 | 94 98 7 3 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd | |||
| Fucl | hex | ket | 0 | 0 | h?112m201113 | 6-deoxy-tagatose (fucolose when L) |
| no configuration variants are populated | oxoood (acyclic), oooodd (furanose) | |||||
| Fus | non* | ket | 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 | 10897 | 2375 | ?2112h111112 | galactose |
| b-D-Galp a-D-Galp b-D-Galf ?-D-Galp a-D-Galf ?-D-Gal? ?-?-Galp b-D-Gal? b-?-Galp b-?-Galf a-D-Gal? a-?-Galp ?-?-Gal? ?-D-Galf b-?-Gal? a-?-Gal? ?-?-Galf a-L-Galp a-?-Galf ?-L-Galp | 8035 5564 1980 440 183 132 132 124 120 109 106 95 67 55 41 33 29 18 10 8 | 5365 3755 1050 225 144 127 48 91 77 53 51 56 42 42 21 10 18 14 8 5 | [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 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 → oooodo2 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 | |||
| Gal-ol | hex | ol | 10 | 5 | h2112h211112 | galactitol |
| D-Gal-ol ?-Gal-ol | 87 13 | 87 13 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo2 variants possible; use an icon → oooooo | |||
| Gal1N | hex | ald | 1 | 1 | ?2112h_1*N111112 | 1-amino-1-deoxygalactose (used for N-glycans) |
| b-D-Galp1N | 3 | 3 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo | |||
| 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 | 620 | 261 | ?2112A111110 | galacturonic acid |
| a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A b-?-GalpA ?-?-Gal?A ?-D-Gal?A b-L-GalpA | 1365 400 110 75 20 9 7 5 4 2 | 1008 355 28 36 16 5 5 4 4 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda2 variants possible; use an icon → ooooda[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda2 variants possible; use an icon → ooooda2 variants possible; use an icon → ?oo??a2 variants possible; use an icon → ooooda4 variants possible; use an icon → ?oo??a3 variants possible; use an icon → ?oo??a[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda | |||
| GalN | hex | ald | 1968 | 733 | ?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-D-Gal?N ?-?-Gal?N a-?-GalpN b-D-Gal?N a-D-GalfN L-GalaN ?-?-GalpN b-?-Gal?N | 1635 1489 68 57 29 20 15 7 6 6 5 3 2 1 1 | 1421 1282 60 57 29 20 15 7 5 3 5 3 2 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 → ?no??o6 variants possible; use an icon → ?no??o2 variants possible; use an icon → onoodo2 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 onodoo[CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O Anoooo2 variants possible; use an icon → onoodo4 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 | 11 1 | 11 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 | 5 | 5 | ?2112h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) |
| b-D-GalpN1N ?-D-GalpN1N | 6 1 | 6 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 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 | 357 | 131 | ?2112A_2*N111110 | 2-amino-2-deoxygalacturonic acid |
| a-D-GalpNA a-L-GalpNA b-D-GalpNA a-?-GalpNA b-L-GalpNA ?-D-GalpNA ?-?-GalpNA | 372 69 11 2 2 2 2 | 260 68 11 2 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 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 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 | |||
| Gc | nsu* | lip | 9 | 4 | *1OCCO*2/3=O02 | glycolic acid (2-hydroxyacetic acid) |
| Gc | 78 | 56 | [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 | 19032 | 3464 | ?2122h111112 | glucose |
| b-D-Glcp a-D-Glcp ?-D-Glcp ?-D-Glc? b-?-Glcp ?-?-Glc? a-?-Glcp b-?-Glc? ?-?-Glcp a-D-Glc? b-D-Glc? a-?-Glc? b-D-Glcf a-L-Glcp a-D-Glcf b-L-Glcp ?-L-Glcp | 23460 9140 605 236 143 111 87 84 70 58 43 28 11 6 4 2 1 | 13736 5049 368 228 67 24 57 26 42 42 43 21 5 6 3 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo3 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo6 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo4 variants possible; use an icon → ?oo??o2 variants possible; use an icon → oooodo2 variants possible; use an icon → ?oo??o2 variants possible; use an icon → ?oo??o4 variants possible; use an icon → ?oo??o[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo | |||
| Glc-ol | hex | ol | 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 | 6 | 6 | ?2122h_1*N111112 | 1-amino-1-deoxyglucose (used for N-glycans) |
| b-D-Glcp1N ?-D-Glcp1N | 46 7 | 46 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 | 9 | 1 | ?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 | 1 | 1 | ?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 | 1709 | 754 | ?2122A111110 | glucuronic acid |
| b-D-GlcpA a-D-GlcpA ?-D-GlcpA b-?-GlcpA b-D-Glc?A a-?-GlcpA ?-?-GlcpA ?-D-Glc?A ?-?-Glc?A b-?-Glc?A a-L-GlcpA | 2840 701 72 24 13 10 8 5 5 3 2 | 2509 654 53 23 13 10 4 5 3 3 2 | [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 | |||
| GlcN | hex | ald | 9347 | 2297 | ?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 | 8090 4192 433 342 76 54 41 27 20 20 15 10 1 1 | 5817 3683 392 340 69 54 25 20 18 20 15 10 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 onoodo | |||
| 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 | 7 | 3 | A2122h_2*N011112 | 2-amino-2-deoxygluconic acid |
| ?-GlcN-onic D-GlcN-onic | 24 5 | 24 5 | 2 variants possible; use an icon → anoooo[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O anoooo | |||
| GlcN1N | hex | ald | 59 | 35 | ?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 | 169 13 12 6 5 4 1 1 | 169 13 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 | 171 | 44 | ?2122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyglucose |
| b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N | 102 79 4 1 | 98 79 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnodo[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnodo3 variants possible; use an icon → ?nn??o | |||
| GlcN3NA | hex | ald | 173 | 65 | ?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 | 168 9 5 2 1 | 142 9 5 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 | 26 | 15 | ?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 | 40 32 1 1 1 1 1 1 | 32 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 | 4 | 4 | A2ddA_2*N_5*N01220 | glutamine |
| D-Gln ?-Gln | 6 3 | 6 2 | [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O anddN [C](=O)(N)[CH2][CH2][CH](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 | 18 | 10 | A2ddA_2*N01220 | glutamic acid |
| D-Glu ?-Glu L-Glu | 55 39 27 | 46 28 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 | 69 | 34 | Ah_2*N02 | glycine |
| Gly | 140 | 133 | [CH2](N)[C](=O)O an | |||
| Gro | tri | ol | 1103 | 327 | h2h212 | glycerol |
| ?-Gro D-Gro L-Gro S-Gro R-Gro | 1180 320 105 31 13 | 950 277 70 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 D-Gro-al L-Gro-al | 28 2 1 | 28 2 1 | [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 | 45 | 30 | A2h012 | glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac |
| ?-GroA D-GroA L-GroA | 37 28 21 | 37 28 21 | [CH2](O)[CH](O)[C](=O)O aoo [CH2](O)[C@@H](O)[C](=O)O aoo[CH2](O)[C@H](O)[C](=O)O aoo | |||
| GroN | tri | ol | 30 | 19 | h2h_2*N212 | 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. |
| ?-GroN D-GroN L-GroN | 51 5 1 | 46 5 1 | [CH2](O)[CH](N)[CH2](O) ono[CH2](O)[C@@H](N)[CH2](O) ono[CH2](O)[C@H](N)[CH2](O) ono | |||
| Gul-ol | hex | ol | 0 | 0 | h2212h211112 | gulitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| GulA | hex | ald | 28 | 10 | ?2212A111110 | guluronic acid |
| a-L-GulpA ?-L-Gul?A a-L-Gul?A b-L-GulpA | 34 6 3 1 | 25 6 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 | |||
| 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 | 35 2 2 | 34 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 | 18 | 18 | ?2212A_2*N111110 | 2-amino-2-deoxyguluronic acid |
| a-L-GulpNA b-L-GulpNA | 44 1 | 40 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda | |||
| Hep | hep | sug | 37 | 12 | alias: heptose | |
| a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp | 58 41 20 4 3 2 | 29 22 11 1 1 2 | ?????????????????????????????????????????? | |||
| HEP | hep* | sug | 8 | 1 | QQQQQQQ | superclass: heptose |
| HEP | 33 | 23 | <ANY> | |||
| HEX | hex* | sug | 52 | 6 | QQQQQQ | superclass: hexose |
| HEX | 23 | 9 | <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 | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd | |||
| Hxo | mva* | lip | 27 | 14 | *OCCCCCC/3=O022223 | hexanoic acid |
| Hxo | 59 | 39 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd | |||
| iBut | mva* | lip | 2 | 2 | *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 | 24 | 11 | *OCCCCCCCCCCCCCC/15C/3=O022222222222133 | iso-pentadecanoic acid |
| iC15 | 24 | 24 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
| IdoA | hex | ald | 19 | 8 | ?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 | 11 2 | 8 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 |
| L-Ile D-Ile ?-Ile | 5 2 1 | 5 2 1 | [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O andddd [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O andddd2 variants possible; use an icon → andddd | |||
| INO | nsu* | 8 | 2 | QQQQQQ | superclass: any inositol | |
| INO | 139 | 137 | <ANY> | |||
| iPam | mva* | lip | 2 | 2 | *OCCCCCCCCCCCCCCC/16C/3=O0222222222222133 | isopalmitic acid |
| iPam | 20 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| iPr | mva* | alk | 1 | 1 | *OCC/3C133 | isopropanol |
| iPr | 3 | 3 | [CH]([CH3])([CH3])O odd | |||
| iVl | mva* | lip | 2 | 1 | *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 | 246 | 246 | 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 | 16 | A?d21122h002111112 | ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Kdnp b-Kdnp b-Kdn? ?-Kdnp ?-Kdn? | 26 23 4 1 1 | 26 23 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 | 789 | 330 | A?d1122h00211112 | ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) |
| a-Kdop ?-Kdo? ?-Kdop a-Kdo? b-Kdop b-Kdo? ?-Kdof b-Kdof a-Kdof | 3120 652 271 250 95 13 9 4 1 | 1904 638 203 227 88 8 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??oo[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](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 | 47 | 30 | A?11122h00111112 | ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) |
| a-Kop ?-Kop a-Ko? ?-Ko? | 175 6 2 2 | 175 6 2 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 | 142 | 87 | *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 | 97 86 62 | 96 85 60 | [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 | 360 | 174 | *OCCCCCCCCCCCC/3=O022222222223 | lauric acid (dodecanoic acid) |
| Lau | 607 | 485 | [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 | 964 | 193 | ?11221h1111112 | L-glycero-D-manno-heptose |
| a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 5798 74 49 32 18 | 2197 43 31 30 18 | [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? ?-Leg? a-Leg? ?-Legp | 58 12 5 4 2 1 | 57 12 5 4 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) 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) 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 | |||
| Leu | nsu | pep | 4 | 2 | A2ddm_2*N_4*C012133 | leucine |
| L-Leu D-Leu | 6 4 | 4 2 | [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 | 21 | 21 | [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 | 31 | 21 | [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 | 1111 | 167 | A | superclass: lipid residue |
| LIP | 1227 | 663 | <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 | 30 | 13 | A2dddh_2*N_6*N012222 | lysine |
| L-Lys ?-Lys | 61 17 | 55 17 | [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddn [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O andddn | |||
| Lyx | pen | ald | 5 | 4 | ?112h11112 | lyxose |
| a-D-Lyxp b-D-Lyxp a-L-Lyxp | 11 8 4 | 10 5 4 | [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 | |||
| 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* | 13 | 7 | *OCCCO*/5=O/3=O020 | malonic acid (HOOC-CH2-COOH) | |
| Mal | 113 | 112 | [C](=O)(O)[CH2][C](=O)(O) ada | |||
| Man | hex | ald | 20040 | 1808 | ?1122h111112 | mannose |
| a-D-Manp b-D-Manp a-?-Manp ?-D-Manp a-?-Man? ?-D-Man? b-?-Manp a-D-Man? ?-?-Manp a-L-Manp ?-?-Man? b-?-Man? b-D-Man? a-L-Man? b-D-Manf a-D-Manf b-L-Manp ?-L-Man? ?-L-Manp a-?-Manf b-?-Manf | 18200 3800 723 478 238 175 138 127 47 43 32 29 19 15 10 4 2 2 1 1 1 | 4515 2527 232 282 54 175 112 83 39 36 17 19 19 3 6 4 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 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??o2 variants possible; use an icon → oooodo[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 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](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 oooodo3 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 | 81 | 47 | h1122h211112 | mannitol |
| D-Man-ol ?-Man-ol L-Man-ol | 140 29 2 | 136 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 | 6 | 2 | ?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 | 46 | 14 | ?1122A111110 | mannuronic acid |
| b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA | 66 4 1 1 1 1 | 33 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 | 577 | 136 | ?1122h_2*N111112 | 2-amino-2-deoxymannose |
| b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN | 264 82 28 13 1 | 209 74 7 13 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 | 104 | 36 | ?1122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxymannuronic acid |
| b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA | 216 2 1 1 | 149 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 | 179 | 70 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
| b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 169 4 3 2 2 | 146 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 | 26 | 5 | *OCCCCCCCCCCCCCCCCC/3=O02222222222222223 | margaric acid (heptadecanoic acid) |
| Mar | 37 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd | |||
| Me | mva* | alk | 1274 | 558 | *OC3 | methanol |
| Me | 6321 | 3550 | [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 | 8 | 4 | A2ddd1A_2*N_6*N0122210 | meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
| mPmN2 | 57 | 47 | [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 | 15 | 10 | ?2122h_2*N_3*OC^RCO/4=O/3C111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) |
| b-Murp ?-Mur? ?-Murp a-Murp b-Mur? Mura a-Mur? | 66 29 20 14 5 4 2 | 49 25 16 14 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 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 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 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 | 177 | 4 | *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223 | corynomycolic acid (C32) |
| Mycolic | 62 | 18 | [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 | 284 | 106 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] |
| myoIno | 496 | 493 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo | |||
| Myr | mva* | lip | 399 | 170 | *OCCCCCCCCCCCCCC/3=O02222222222223 | myristic acid (tetradecanoic acid) |
| Myr | 568 | 463 | [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 | 39 | 39 | 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 | 440 | 117 | A?d21122h_5*N002111112 | neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Neup ?-Neup a-Neu? b-Neup ?-Neu? b-Neu? | 655 13 9 7 4 1 | 490 12 6 7 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) 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) 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 | 61 | *N | ammonia | |
| NH2 | 280 | 184 | [1NH3] n | |||
| Nle | nsu | pep | 0 | 0 | A2dddm_2*N012223 | norleucine |
| no configuration variants are populated | andddd (acyclic) | |||||
| Nno | mva* | lip | 1 | 1 | *OCCCCCCCCC/3=O022222223 | pelargonic acid (nonanoic acid) |
| Nno | 8 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddd | |||
| Non | non | sug | 0 | 0 | alias: nonose | |
| no configuration variants are populated | ????????? (acyclic), ????????? (pyranose), ????????? (furanose) | |||||
| NON | non* | sug | 0 | 0 | QQQQQQQQQ | superclass: nonose |
| no configuration variants are populated | ||||||
| nucA | nsu* | 48 | 10 | 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 | 24 | 24 | [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* | 13 | 5 | 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 | 29 | 29 | [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* | 11 | 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 | 3 | 3 | [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 | 3 | 3 | [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 | 24 | 24 | [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* | 7 | 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 | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xdodoxNDD | |||
| nucG | nsu* | 34 | 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 | 37 | 37 | [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* | 11 | 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 | 13 | 13 | [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* | 27 | 10 | 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 | 76 | 76 | [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 | 17 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddd | |||
| Oco | mva* | lip | 51 | 16 | *OCCCCCCCC/3=O02222223 | octanoic acid |
| Oco | 64 | 47 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd | |||
| OCT | oct* | sug | 0 | 0 | QQQQQQQQ | superclass: octose |
| no configuration variants are populated | ||||||
| Oct | oct | sug | 0 | 0 | alias: octose | |
| no configuration variants are populated | ???????? (acyclic), ???????? (pyranose), ???????? (furanose) | |||||
| Ole | mva* | lip | 40 | 13 | *OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223 | oleic acid (cis-9-octadecenoic acid) |
| Ole | 76 | 64 | [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 | 313 39 20 11 2 1 1 | 210 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 | 1 | 1 | 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* | 11 | 10 | @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* | 4873 | 1312 | *OPO*/3O/3=O | phosphoric acid | |
| P | 10130 | 5477 | [1P](O)(O)(O)=O a | |||
| Pam | mva* | lip | 336 | 132 | *OCCCCCCCCCCCCCCCC/3=O0222222222222223 | palmitic acid (hexadecanoic acid) |
| Pam | 549 | 459 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
| Par | hex* | ald | 29 | 13 | ?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 | |||
| Pen | pen | sug | 0 | 0 | alias: pentose | |
| no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
| PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
| no configuration variants are populated | ||||||
| Phe | nsu | pep | 4 | 2 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111 | phenylalanine |
| D-Phe ?-Phe L-Phe | 35 12 8 | 35 12 8 | [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 | 128 | 128 | [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) | |||||
| 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* | 44 | 11 | *OCCC/3=O023 | propanoic acid | |
| Pp | 66 | 35 | [CH3][CH2][C](=O)O add | |||
| Pr | mva* | alk | 8 | 6 | *OCCC223 | propanol |
| Pr | 57 | 57 | [CH3][CH2][CH2]O odd | |||
| Pro | nsu | pep | 4 | 2 | A2ddh_2-5*N*01222 | proline |
| L-Pro ?-Pro | 8 1 | 3 1 | [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O) anddx [CH2]1[CH2][CH2][CH](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) | |||||
| Pse | non* | ket | 133 | 63 | 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 ?-Pse? ?-Psep a-Pse? b-Pse? | 94 58 15 9 8 7 | 90 57 15 9 6 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) 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) 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 | |||
| Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
| Pyr | nsu | 449 | 231 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
| ?-Pyr S-Pyr R-Pyr | 267 169 158 | 233 162 145 | [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* | 80 | 23 | @quercetin~0000010100010011 | 3,5,7,3',4'-pentahydroxyflavone | |
| Quercetin | 249 | 248 | 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 | 68 | 55 | ?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 a-L-Quip3N a-?-Quip3N | 137 45 16 2 2 2 1 1 | 124 45 9 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)[C@H](O)1 oonodd2 variants possible; use an icon → oonodd | |||
| Qui4N | hex | ald | 82 | 46 | ?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 | 169 33 5 3 2 2 1 1 | 167 32 5 3 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 | 215 | 123 | ?2122m_2*N111113 | 2-amino-2,6-dideoxyglucose |
| b-D-QuipN a-L-QuipN a-D-QuipN b-L-QuipN ?-D-QuipN ?-D-Qui?N ?-?-QuipN b-?-QuipN | 247 119 105 9 9 6 2 2 | 243 84 97 9 7 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)[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??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 | 255 | 104 | ?2122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) |
| b-D-QuipN4N a-D-QuipN4N ?-D-Qui?N4N ?-D-QuipN4N a-D-Qui?N4N a-?-QuipN4N | 172 73 5 4 3 1 | 167 72 5 4 3 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 onondd2 variants possible; use an icon → ?non?d[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d2 variants possible; use an icon → 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 | 4717 | 1115 | ?1122m111113 | 6-deoxymannose (rhamnose) |
| a-L-Rhap a-D-Rhap b-L-Rhap ?-?-Rhap ?-L-Rhap b-D-Rhap a-?-Rhap ?-L-Rha? a-L-Rha? b-?-Rhap ?-?-Rha? b-L-Rha? a-?-Rha? b-?-Rha? ?-D-Rha? L-Rhaa ?-D-Rhap b-L-Rhaf a-D-Rha? | 9269 661 515 161 133 128 115 80 33 19 17 4 3 3 3 3 2 1 1 | 5663 283 459 64 84 107 68 80 32 15 14 4 3 3 3 3 2 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd2 variants possible; use an icon → oooodd[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 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??d4 variants possible; use an icon → ?oo??d4 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 Aooood[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 | |||
| Rha3N | hex | ald | 1 | 1 | ?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 | 253 | 23 | ?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 | 335 18 16 10 7 | 155 18 12 4 3 | [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 | |||
| RhaN | hex | ald | 15 | 8 | ?1122m_2*N111113 | 2-amino-2,6-dideoxymannose |
| a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N | 8 3 2 1 | 8 3 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 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 | 267 | 135 | ?222h11112 | ribose |
| b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribf | 289 64 44 5 5 4 2 1 1 | 234 61 42 5 5 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 → ooodo2 variants possible; use an icon → ooood2 variants possible; use an icon → ooodo[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ooodo | |||
| Rib-ol | pen | ol | 288 | 134 | h222h21112 | ribitol |
| D-Rib-ol ?-Rib-ol | 284 149 | 242 127 | [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) | |||||
| S6Fuc | hex | ald | 1 | 1 | ?2112m_6*SO/2=O/2=O111112 | 6-sulphofucose (with C-S bond) |
| b-D-S6Fucp | 3 | 3 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
| S6Qui | hex | ald | 1 | 1 | ?2122m_6*SO/2=O/2=O111112 | 6-sulphoquinovose (with C-S bond) |
| a-D-S6Quip a-D-S6Qui? b-D-S6Quip | 6 3 2 | 6 3 2 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodx2 variants possible; use an icon → ?oo??x[CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
| S | nsu* | 291 | 52 | *OSO*/3=O/3=O | sulfuric acid | |
| S | 567 | 316 | [1S](O)(O)(=O)=O a | |||
| Sec | nsu | pep | 0 | 0 | A2h_2*N_3*Se012 | selenocysteine |
| no configuration variants are populated | anh (acyclic) | |||||
| Ser | nsu | pep | 56 | 25 | A2h_2*N012 | serine |
| L-Ser ?-Ser D-Ser | 76 71 8 | 58 63 6 | [CH2](O)[C@H](N)[C](=O)O ano [CH2](O)[CH](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* | sph | 19 | 6 | *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 | any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) |
| Sph | 36 | 36 | <ANY> | |||
| SPH | nsu* | lip | 5 | 3 | @SPHINGOID | superclass: sphyngoid |
| SPH | 5 | 5 | <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 | 9 | 3 | *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | sphingosine |
| SphC18 | 10 | 10 | [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 | 19 | 6 | *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 | 1 | 1 | *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 | 116 | 35 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 |
| SR9b1SphdC19 | 112 | 112 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDdddddddddd | |||
| SRCetLys | nsu* | pep | 9 | 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 | 1 | 1 | *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223 | SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) |
| SRSphnC18 | 11 | 11 | [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 | |||
| Ste | mva* | lip | 137 | 46 | *OCCCCCCCCCCCCCCCCCC/3=O022222222222222223 | stearic acid (octadecanoic acid) |
| Ste | 193 | 156 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddd | |||
| Subst1 | * | 223 | 110 | @Subst1 | alias: another substituent | |
| peptidoglycan fusicoccin A aglycon sordaricin glutaminol 2-methylhexa-2Z,4Z-dienoic acid 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 hydroxypyridylhomothreonine 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 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 C31-HPA C31PA C34-HPA carnemycin H aglycon crotonic acid hexa-2E,4Z-dienoic acid iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) sebacic acid TBDPS β-D-1-deoxy-amicetose | 43 16 12 10 9 8 8 8 5 4 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 | 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{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 C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1 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{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 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES O{4}C1={3}C{2}C(O)=C({7}C(O)=O)C(CC/C=C/C=C/CCC)=C1 SMILES 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 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 | * | 78 | 20 | @Subst2 | alias: another substituent | |
| linker carbamic acid methyl ester uracil uracil-5-carboxylic acid 25-hydroxy-hexacosanoic acid < untitled 0 > 5-(hydroxymethyl)benzene-1,3-diol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid 15-hydroxypentadecanoic acid 2-(p-tolyl)ethylamine 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3,5-dihydroxybenzyl alcohol biotin C31-HPA heptylamine, 1-aminoheptane isononanoic acid (iso-9:0) | 43 10 4 4 3 3 2 1 1 1 1 1 1 1 1 1 | SMILES CO{1}C(N)=O SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 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 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 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 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCC{1}CN SMILES CC(C)CCCCC{1}C(O)=O | ||||
| Subst3 | * | 1 | 1 | @Subst3 | alias: another substituent | |
| 2-(4-fluorophenyl)ethanamine | 1 | SMILES N{1}CCc1ccc(F)cc1 | ||||
| Subst5 | * | 0 | 0 | @Subst5 | alias: another substituent | |
| no alias variants are populated | ||||||
| Subst | * | 2814 | 1338 | @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 3,5-dihydroxydecanoic acid 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid cholesterol (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol 2-heptyl-4,6-dihydroxybenzoic acid biotin-PEG6-amine Ac or O-linked Cm cotylenol β-sitosterol rogerson aglycon (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 3-aminopropanol 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 propanolamine luteolin mycosporine 4-methylumbelliferone, hymecromone daidzein emodin isopimara-7,15-diene-2α,3β,19-triol isopimara-7,15-diene-3β,19-diol O-antigen (ID 11994) OPS linker ergosterol (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 genistein kijanolide (R)-3-aminobutyric acid (Z)-N-hydroxybut-3-enimidothioic acid 16-hydroxyisopimar-7-en-19-oic acid 2-methyl-hypoxanthine 34-carboxyl-bacteriohopane-32,33-diol epipyrone aglycon zearalenone (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 17-hydroxyoctadec-9E-enoic acid 2,2-dihydroxypropane 6,8-dihydroxy-3-hydroxymethylisocoumarin 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) (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 (2R,3S,4E)-4-sphingenine-C18 3,4'-dihydroxyflavone 3-oxo-isopimara-7(8),15-diene-19-ol 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 8-hydroxy-6-methylflavone citronellal ECA (ID 32158) mogrol O-antigen phenylacetic acid phialotide F, G, H aglycon pinoresinol purine R-(-)-mellein tetradecane-1,13-diol virescenoside V, Z14 aglycon (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 epicoccamide A, B, C aglycon erinacine A aglycon fusapyrone aglycon hypoxanthine oleandolide oxalic acid piceol < untitled 0 > teichoic acid (ID 12057) tyrosol xanthohumol (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (R)-3-hydroxy-undecanoic 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 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 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 7-oxoisopimara-8(9),15-diene-3β,19β-diol acremonin A akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon alaninol alternariol arm-biotin burnettramic acid A aglycon C28-HPA carnemycin A, B, C aglycon citral colletobredin aglycon dermocybin diorcinol dioxolane derivative flavaprenin fusicoccin Q aglycon galactomannan honokiol malfilamentoside A aglycon malvidin-4-vinylcatechol naphtalene-1,6-diol naphthalene-1,8-diol oxidized xylose deuterated derivative propane-1,1,2,3-tetraol protein (VSG) pyridin-1-ium-3-carboxamide resveratrol sporuloside aglycon stillingic acid taurine unspecified moiety uracil virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon (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 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 ascosteroside C aglycon aspergillusene A biotin chrysin djalonensone dodecan-2S-ol ent-16β-hydroxybeyeran-19-oic acid fomitoside H, I aglycon fomitoside K aglycon iezoside aglycon isoxanthohumol lumichrome metacrylic acid peptide pinocembrin stemphol tetradecan-2-ol tetradecane-2,13-diol urdamycinone E aglycon virgineone aglycon (+)-taxifolin (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-methylicosa-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 (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 1,2-dehydrovirgineone aglycon 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 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-dihydroxybenzophenone 2,6-naphthalenediol 2-(2-hydroxyphenyl)-ethanol 2-(2-hydroxyphenyl)acetic acid 2-amino-6-methyldec-6-en-1-ol 2-octyl-4,6-dihydroxybenzoic acid 2-phenyl-4-hydroxy-6-methylchromane 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 3,5,7-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 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-aminobutyric acid 3-methoxy-8-methylnaphthalene-1,2-diol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 4',5'-dihydro-4'-hydroxyascochlorin 4'-hydroxy-6-methylflavanone 4'-hydroxyflavanone 4,8-dihydroxy-3-methyl-dihydroisocumarin 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 5,8-tetradecadienoic acid 5-hydroxy-2-decenoic acid 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 7-hydroxy-4-methylcoumarin 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 9-dehydroxyeurotinone acrylic acid Am,1-cyclo-D-ManaN3NAmA aquayamycin-type angucycline baicalein brassicasterol 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 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 di(2-hydroxyethyl)amine dimerumic acid dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon enfumafungin aglycon epifusicoccin H aglycon erinacine B aglycon erinacine C aglycon erinacine Q aglycon eurobenzophenone C fisetin fomitoside E aglycon formononetin forpinioside B aglycon forpinioside C aglycon 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 ganoderic acid C2 gliocladinin C aglycon glucan moiety gotjawaside aglycon H or O-methyl phosphamide H or O-methylphosphamide halorosellin B aglycon hypoxyloside G aglycon indigotide A aglycon indigotide G, H aglycon inner core isobutanol isorhamnetin jejucarboside B aglycon jejucarboside C aglycon jejucarboside D aglycon jejucarboside E aglycon 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 11269) O-antigen (ID 11901) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen ID 11706 O-antigen ID 11708, 11710 octadec-9E-ene-1,18-diol octadecane-1,2-diol phenylethanol phialotide E aglycon questin R-(-)-5-hydroxymellein resorcinoside A aglycon rubrofusarin Saccharomyces glycoprotein sandaracopimara-8(14),15-diene-3β,7α,19-triol scyllo-quercitol (1-deoxy-scyllo-inositol) < untitled 1 > < untitled 2 > < untitled 3 > < untitled 4 > < untitled 5 > solasodine sordarin C aglycon sordarin E aglycon sporormielloside aglycon sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon teichulosonic acid (ID 11779) trichobrasilenol unidentified 12-hydroxytridecenoic acid urdamycinone B aglycon vibo-quercitol (1-deoxy-myo-inositol) virescenoside M aglycon virescenoside N aglycon virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside W aglycon virescenoside X 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 (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 (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,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)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (S)-torosachrysone (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (Z)-6-hydroxyaurone -3,4)aDGlcp(1- moiety 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'-dehydroxy-3-oxo-memnoconol 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) 15,16-dihydroxyisopimar-7-en-19-oic acid 15-methylhexadecasphinganine 1α-hydroxy-ent-13-epi-manoyl oxide 2',3-dihydroxy-5'-methylchalcone 2,2-dihydroxyacetic acid 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid 2,2-dimethylchromen-6-ol 2,3,4-trihydroxybutanoic acid 2,3-butandiol 2,4,5-trimethylresorcinol 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 2,5,6-trimethylresorcinol 2,5-dimethylresorcinol 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-deoxystreptamine 2-nonyl-4,6-dihydroxybenzoic 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-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-aminobutyric acid 4-hydroxy-6-pentyl-2-pyrone 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-(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-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-hydroxymusizin 6-prenylapigenin 7-desmethyldeoxyneofusapyrone aglycon 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 8-hydroxydeca-2E,4Z-dienoic acid 8-methoxynaphthalene-1,6-diol 8-prenylapigenin 9-hydroxyeugenetin 9-methoxycarbonylnonyl alisol F alisol G alizarin asperalacid E aglycon asperflavin asperfuran Aspergillus glycoprotein batatasin III beauverichelin A aglycon brasilane E aglycon burnettramic acid B aglycon calcitriol 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 cyclonerodiol cycloneroside B aglycon cycloneroside E aglycon cycloneroside С aglycon 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 elaeicolaside A aglycon epicoccamide D aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon fomitoside C aglycon fulicinerine 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 harzianoside A aglycon harzianoside B 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 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 iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) isoangustone A isocoumarin moiety isotorachrysone juglanthraquinone A krasilnikolide A aglycon kurarinone L-leucinol lactyl-peptide lecaniside D aglycon 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 O-polysaccharide octa-2E,4E,6E-trienoic acid oleanolic acid ophioglonin orbiocrellin A aglycon orthosporin pelargonidin penostatin F penostatin I pentadecan-7-ol pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon pinicolic acid C pityriacitrin D aglycon protein CSP, MSP-1 to MSP-10 puniceusine O aglycon 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 6 > < untitled 7 > < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > solamargine aglycon sordarin D aglycon sordarin F aglycon sphinga-4E,8E-dienine stigma-5-ene-3β-ol stigmasterol 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 trichobisabolin X 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 xylaphenoside A aglycon xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon YM-202204 aglycon ω-hydroxyxanthorin | 253 78 56 47 44 38 36 33 32 28 26 25 25 19 19 19 18 17 17 16 15 15 15 15 14 14 14 14 14 14 13 13 12 12 12 12 12 12 12 11 10 10 10 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 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 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 | 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 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 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 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 [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO)[C@@]1([H])NC(=O)N2 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 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 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 NCC{1}CO 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 O{1}CCCN 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{1}C(C=C(C=C1C(C2=C3{8}C(O)=C{6}C(O)=C2)=O)C)=C1C3=O 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 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 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 C/C3=C/C{17}[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)C[C@]12OC(=O)/C(=C2/O)C(=O)[C@]5(C)[C@H]3/C=C\[C@@H]4{9}[C@@H](O)[C@@H](C)C[C@H](C)[C@H]45 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 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 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)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 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 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 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 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3({19}CO)C)=O)C3CC=C2C1)C=C 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 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 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 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 C[C@@H]1CC2=CC=C{8}C(O)=C2C(O1)=O SMILES C{13}C(O)CCCCCCCCCCC{1}CO 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 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 CC1C(/C(C(N1C)=O)={6}C(O)\C(CCCCCCCCCCCCC{21}CO)C)=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 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=c1[nH]cnc2{9}[nH]cnc12 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 O{8}CCC1=CC={4}C(O)C=C1 SMILES C/C(C)=C\CC1={52}C(O)C(C(/C=C/C2=CC={54}C(C=C2)O)=O)=C(OC)C={4}C1O SMILES O=C(O)/C1=C/O{4}[C@@H](O)C2{5}[C@@H](O)CCC12 SMILES CCCCCCCC{3}[C@@H](O)C{1}C(O)=O SMILES C/C=C/C=C/[C@H]1CC2=C{6}C(O)={7}C({8}C(O)=C2C(O1)=O)O SMILES C/C=C/C=C/[C@H]1CC2=C{6}C(O)=C{8}C(O)=C2C(O1)=O SMILES O=C1C=C(OC2=C1C=CC=C2)C3={52}C(O)C=CC=C3 SMILES O{4}C1=CC={1}C(O){2}C(O)=C1 SMILES CCCCCCC/C=C/CC/C=C/CCC{2}C(O){1}C(=O)O SMILES O={1}C(O){2}[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC SMILES CCCC{22}[C@@H](O)CCC{18}[C@H](O){17}C(O)CCCCCCCCCCCCCC{2}[C@H](O){1}C(O)=O SMILES O=C(O)CCC{2}[C@H](O){1}C(=O)O SMILES O={6}C(O)CCC{2}[C@H](O){1}C(=O)O SMILES O=C1C=C(OC2=C1C=CC=C2)C3=CC={54}C({53}C(O)=C3)O SMILES CC(C)c1n{2}c(O)c(C(C)C)nc1O SMILES O=C1C=C(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O SMILES O{1}C1=C{3}C(O)=C(C{8}CO)C=C1 SMILES O{53}C1=CC(C)=C(OC2=C{2}C(O)=CC(C)=C2){4}C(O)=C1 SMILES O=C1C=C(OC2=C1{5}C(O)=CC=C2)C3=CC={54}C(C=C3)O SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC={54}C({53}C(O)=C3)O SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC={54}C(C=C3)O SMILES Cc2cc1c{6}c(O)cc(O)c1c(=O)o2 SMILES C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CC{3}C(O)[C@]2(C){19}CO)=C1C3=O SMILES C=C(C)[C@H]2Cc1{1}c(O)ccc(O)c12 SMILES O=c1c({7}CO)c(OC)cc({8}[C@@H](O)CCCCCCCCC)o1 SMILES O=c1c({7}CO)c(OC)cc({8}[C@@H](O)CCCCCCCC{17}CO)o1 SMILES O=c1c(C)c(OC)cc({8}[C@@H](O)CCCCCCCC{17}CO)o1 SMILES CCCCCCC{8}[C@H](O)c(o1)cc(OC)c({7}CO)c1=O SMILES N{2}C(C){1}CO SMILES CC1=C{10}C(=CC2=C1C3={2}C(C(=C{4}C(=C3)O)O)C(=O)O2)O SMILES O=C(CCCC{1}CO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12 SMILES C[C@@H](C[C@@H](/{9}C(O)=C1C([C@]2(C{1}[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCC/C=C/C{23}[C@@H](CCC{27}[C@@H](CCCCCC{34}CO)O)O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C{1}(O)=O SMILES 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| Suc | nsu* | 110 | 28 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
| Suc | 97 | 80 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda | |||
| Sug | sug | 203 | 95 | 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 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 2,3,4-triamino-2,3,4-trideoxy-L-arabinose 2,3,6-trideoxy-3-amino-D-ribopyranose 5-methylthioribose ??anhKdo? tricyclic uronic acid β-D-1-amino-1-deoxyribofuranose 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 anhMan-ol1d bD4dthrHexp4enodialdose 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1-deoxy-amicetose 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 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) 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 1-deoxy-tetritol 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2-amino-2,6-dideoxy-hexos-4-ulose 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 6-deoxy-Hepp cinerulose A cinerulose B Glc or Gal (unclear) Glc, Man or Gal Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp glucitol diacetal L-aculose < untitled 1 > < untitled 2 > β-D-5-methylgalacturonic acid | 26 17 14 10 10 8 6 6 6 6 6 6 5 5 4 4 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 | 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 O{1}C1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O 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 CSC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O 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 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 O{1}[C@@H]1OC(C=O)=C{3}[C@@H](O){2}[C@@H]1O SMILES O{1}C1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)[C@@H](C)O1 SMILES O{1}[C@H]1{2}[C@H]([C@H](C{5}[C@](CO)(O)O1)O)N SMILES C[C@@H](O1)[C@@H](O)CC{1}C1 SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 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{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 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 C{2}C(O)C(O)CO SMILES O{1}C1{2}C(N){3}C(C(C(C)O1)=O)O 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 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 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 | 142 | 58 | superclass: any monosaccharide | |
| SUG | 198 | 114 | <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 2 2 | 4 2 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 | 68 | 31 | A21m_2*N0113 | threonine (2S,3R) |
| L-Thr ?-Thr | 70 68 | 63 62 | [CH3][C@@H](O)[C@H](N)[C](=O)O anod 2 variants possible; use an icon → anod | |||
| Thre | tet | ald | 0 | 0 | ?12h1112 | threose |
| no configuration variants are populated | Aooo (acyclic), oood (furanose) | |||||
| Thre-ol | tet | ol | 9 | 9 | h12h2112 | threitol |
| D-Thre-ol ?-Thre-ol L-Thre-ol | 22 12 5 | 22 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) | |||||
| Tyr | nsu | pep | 2 | 2 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011 | tyrosine |
| ?-Tyr D-Tyr L-Tyr | 12 8 4 | 12 8 4 | [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 | 41 | 15 | ?1d22m112113 | 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt |
| a-Tyvp ?-Tyvp ?-Tyv? b-Tyvp | 80 2 1 1 | 72 2 1 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)[CH](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 | |||
| Udo | mva* | lip | 1 | 1 | *OCCCCCCCCCCC/3=O02222222223 | undecanoic acid |
| Udo | 23 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddd | |||
| Und | mva* | alk | 12 | 8 | *OCCCCCCCCCCC22222222223 | undecanol |
| Und | 21 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd | |||
| Vac | mva* | lip | 3 | 1 | *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 |
| L-Val ?-Val | 19 3 | 5 3 | [CH3][CH]([CH3])[C@H](N)[C](=O)O anddd [CH3][CH]([CH3])[CH](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 | 8 | 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 | 875 | 210 | ?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 | 3168 656 146 127 73 52 42 32 18 12 9 6 4 3 3 2 1 | 2066 223 115 103 38 52 26 19 7 9 9 6 1 3 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 | |||
| Xyl-ol | pen | ol | 7 | 7 | h212h21112 | xylitol |
| D-Xyl-ol ?-Xyl-ol | 7 1 | 7 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 | 4 | 1 | 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 1 1 0222222221222222233 1 *OCCCCCCCCCC^XCCCCCCCC/12C/3=O tuberculostearic acid (10-methyl-octadecanoic acid)
-> ?-10b1C19 9 8 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
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 4 3 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 280 76 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 21 21 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 4 4 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 25 8 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 28 19 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
1dEry-ol tet ol 11 10 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 1 1 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 182 173 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
-> 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
-> ?-D-1dGlcp 1 1 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]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 11 3 0122 1,2 *1OCC^XCCO*4/4O*2/3=O 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid)
-> S-2,4HOBut 154 66 aodo 1 [CH2](O)[CH2][C@H](O)[C](=O)O
-> R-2,4HOBut 15 6 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 16 16 Axooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O
-> ?-D-2,5anhMan? 10 10 ?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 2 2 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 27 12 0222222222222222222222222213 1 *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O 27-hydroxy-octacosanoic acid
-> ?-27HOMon 88 80 adddddddddddddddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
27oxoMon nsu* lip 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
2b14b1Pam mva* lip 3 1 0121222222222333 1 *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O 2,4-dimethyl-tetradecanoic acid
-> 2b14b1Pam 12 5 addddddddddddddd 1 [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O
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 2 1 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
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 3 3 aoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOC15 nsu lip 10 5 012222222222223 1 *1OCC^XCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-pentadecanoic acid
-> R-2HOC15 7 7 aoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> ?-2HOC15 1 1 aoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
2HOC16={t3} nsu lip 34 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 48 17 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 64 38 012222222223 1,2 *1OCC^XCCCCCCCCCC/4O*2/3=O 2-hydroxy-dodecanoic acid
-> ?-2HOLau 68 61 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> S-2HOLau 17 11 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
-> R-2HOLau 2 1 aodddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOLig nsu lip 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 73 27 01222222222223 1,2 *1OCC^XCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-tetradecanoic acid
-> ?-2HOMyr 45 45 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> S-2HOMyr 13 13 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
-> R-2HOMyr 4 4 aodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
2HOPam nsu lip 120 33 0122222222222223 1,2 *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-hexadecanoic acid
-> ?-2HOPam 51 51 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O
-> R-2HOPam 43 43 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O
-> S-2HOPam 2 2 aodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O
2HOSte nsu lip 88 24 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 7 3 0120 1,2,4 *1OCC^XCCO*4/6=O/4O*2/3=O malic acid (2-hydroxysuccinic acid)
-> ?-2HOSuc 12 12 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 4 4 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 55 6 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
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 6 5 0002033 1 AaXdA-2x_2-5*N*_2*C_3*C 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown)
-> ?-3HO2,3MePro-5-oxo 16 16 anodNdd 1 [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O)
3HO3MeGlt nsu 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 24 7 02122222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-icosanoic acid
-> ?-3HOAch 43 23 adoddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOAch 6 3 adoddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOaiVl nsu lip 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 4 2 0212222222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-docosanoic acid
-> ?-3HOBeh 6 3 adoddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOBut nsu lip 276 142 0213 1 *1OCCC^XC/5O*3/3=O 3-hydroxybutanoic acid
-> ?-3HOBut 202 153 adod 1 [CH3][CH](O)[CH2][C](=O)O
-> R-3HOBut 157 153 adod 1 [CH3][C@@H](O)[CH2][C](=O)O
-> S-3HOBut 112 102 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 6 5 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 4 3 021222222222223 1 *1OCCC^XCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-pentadecanoic acid
-> R-3HOC15 8 8 adodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOC15 3 3 adodddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HODco nsu lip 233 84 0212222223 1 *1OCCC^XCCCCCCC/5O*3/3=O 3-hydroxy-decanoic acid
-> ?-3HODco 234 135 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HODco 113 51 adoddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOHxo nsu lip 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 17 11 021222222222133 1 *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O 3-hydroxy-iso-pentadecanoic acid
-> R-3HOiC15 15 13 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
-> ?-3HOiC15 12 11 adodddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
3HOiMar nsu lip 62 22 02122222222222133 1 *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O 3-hydroxy-iso-heptadecanoic acid
-> ?-3HOiMar 42 23 adodddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOiMar 39 22 adodddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOiMyr nsu lip 4 2 02122222222133 1 *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O 3-hydroxy-iso-tetradecanoic acid
-> ?-3HOiMyr 10 5 adoddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOiMyr 2 1 adoddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOiVl nsu* lip 1 1 02033 1 *1OCCCC/5C/5O*3/3=O 3-hydroxy-isovaleric acid
-> 3HOiVl 16 16 adodd 1 [CH3][C]([CH3])(O)[CH2][C](=O)O
3HOLau nsu lip 415 122 021222222223 1 *1OCCC^XCCCCCCCCC/5O*3/3=O 3-hydroxy-dodecanoic acid
-> ?-3HOLau 360 165 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOLau 240 99 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOMar nsu lip 19 7 02122222222222223 1 *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-heptadecanoic acid
-> ?-3HOMar 11 9 adodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOMar 1 1 adodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOMyr nsu lip 1531 278 02122222222223 1 *1OCCC^XCCCCCCCCCCC/5O*3/3=O 3-hydroxy-tetradecanoic acid
-> ?-3HOMyr 1539 527 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOMyr 790 271 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 329 78 0212222222222223 1 *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-hexadecanoic acid
-> ?-3HOPam 210 131 adoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOPam 116 72 adoddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3HOPro nsu* lip 1 1 022 1 *1OCCCO*3/3=O beta-lactic acid (3-hydroxypropanoic acid)
-> 3HOPro 11 9 ado 1 [CH2](O)[CH2][C](=O)O
3HOSte nsu lip 124 29 021222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-stearic acid
-> ?-3HOSte 189 97 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O
-> R-3HOSte 60 27 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O
3oxoMyr mva* lip 15 10 02022222222223 1 *OCCCCCCCCCCCCCC/5=O/3=O 3-oxo-tetradecanoic acid
-> 3oxoMyr 30 23 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O
4,6daraHexN hex ald 0 0 111213 1 ?12d2m_2*N 2-amino-2,4,6-trideoxy-arabino-hexose
4,7anhKdo oct* ket 20 7 00211112 2 A?d1122h_4-7 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
-> ?-4,7anhKdo? 6 6 a?dx??xo 3 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
-> 4,7anhKdoa 4 4 axdxooxo 1 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)
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 7 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
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 11 10 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 4 4 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 1 1 0222 1 *1OCCCCO*4/3=O 4-hydroxybutanoic acid
-> 4HOBut 35 35 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 41 35 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 7 7 DDDNDDa 1 [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O
6dAllN hex ald 0 0 111113 1 ?2222m_2*N 2-amino-2,6-dideoxyallose
6dallHep hep ald 0 0 1111122 1 ?2222dh 6-deoxy-allo-heptose
6dAlt hex ald 52 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
6daltHep hep ald 17 11 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
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
6dGulN hex ald 0 0 111113 1 ?2212m_2*N 2-amino-2,6-dideoxygulose
6dgulHep hep ald 9 2 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
6dIdoN hex ald 0 0 111113 1 ?1212m_2*N 2-amino-2,6-dideoxyidose
6didoHep hep ald 9 5 1111122 1 ?1212dh 6-deoxy-ido-heptose
-> b-D-6didoHepp 7 6 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-D-6didoHepp 1 1 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
6dmanHep hep ald 46 12 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
6dTal hex ald 247 90 111113 1 ?1112m 6-deoxytalose
-> a-L-6dTalp 318 246 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 4 4 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 6 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 2 2 111013 1 ?21U2m 6-deoxy-xylo-hexos-4-ulose
-> a-D-6dxylHexp-4-ulo 2 2 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1
6dxylHexN-4-ulo hex ald 44 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 6 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)
-> 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)
-> ?-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)
-> 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 18 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 4 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 69 13 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 34 16 112113 1 ?2d12m 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul
-> a-Abep 164 143 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* 17142 3211 03 1 *OCC/3=O acetic acid
-> Ac 24758 11469 ad 1 [CH3][C](=O)O
Ach mva* lip 2 2 02222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCC/3=O arachidic acid (icosanoic acid)
-> Ach 11 11 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 2 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 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)
-> ?-Acip 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)
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
Ala nsu pep 364 103 013 1,2 A2m_2*N alanine
-> L-Ala 349 320 and 1 [CH3][C@H](N)[C](=O)O
-> D-Ala 287 201 and 1 [CH3][C@@H](N)[C](=O)O
-> ?-Ala 150 98 and 1 [CH3][CH](N)[C](=O)O
ALK mva* alk 31 12 1 @ALKYL superclass: alcohol residue (alkyl)
-> ALK 86 78 <ANY> 1
All-ol hex ol 0 0 211112 1 h2222h allitol
All1N5NA hex ald 9 3 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
AllA hex ald 0 0 111110 1 ?2222A alluronic acid
AllN hex ald 1 1 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* 7 3 212 1 *OCC=C allyl alcohol
-> Allyl 81 81 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 53 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 41 18 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* 115 65 13 1 *OCC/3=N acetimidic acid (HO-C(=NH)-CH3)
-> Am 233 217 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
ANY * 7 3 1 superclass: any residue
-> ANY 200 111 <ANY> 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 117 117 .DDxODODDDDDDODD 1 O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3
Ara pen ald 3146 125 11112 1 ?122h arabinose
-> a-L-Arap 1167 1077 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Araf 772 144 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-L-Araf 704 432 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-D-Araf 211 83 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-L-Araf 105 55 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> ?-D-Araf 96 45 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> ?-?-Araf 67 32 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-Araf 45 32 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Arap 44 40 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Arap 44 19 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-Arap 43 37 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-?-Ara? 39 23 ?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-D-Arap 26 21 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Arap 26 16 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](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-?-Araf 23 12 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
-> a-?-Arap 17 17 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Arap 11 11 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-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
-> b-?-Araf 4 3 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-Arap 3 3 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> b-L-Ara? 2 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-D-Ara? 2 2 ?oo?? 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> b-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
Ara-ol pen ol 57 30 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 6 6 ooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
Ara4N pen ald 263 85 11112 1 ?122h_4*N 4-amino-4-deoxyarabinose
-> b-L-Arap4N 453 351 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-Arap4N 40 28 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-Arap4N 21 15 ooond 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-Arap4N 13 10 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> b-L-Ara?4N 4 3 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Ara?4N 3 3 ?oon? 1 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1
-> ?-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-Ara?4N 1 1 ?oon? 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> a-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1
Asc hex* ald 5 4 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 71 47 0120 1,2,4 A2dA_2*N_4*N asparagine
-> ?-Asn 117 116 andN 1 [C](=O)(N)[CH2][CH](N)[C](=O)O
-> L-Asn 89 84 andN 1 [C](=O)(N)[CH2][C@H](N)[C](=O)O
Asp nsu pep 7 7 0120 1,2,4 A2dA_2*N aspartic acid
-> D-Asp 15 15 anda 1 [C](=O)(O)[CH2][C@@H](N)[C](=O)O
-> ?-Asp 6 6 anda 1 [C](=O)(O)[CH2][CH](N)[C](=O)O
-> L-Asp 5 5 anda 1 [C](=O)(O)[CH2][C@H](N)[C](=O)O
aThr nsu pep 10 6 0113 1,2 A22m_2*N allothreonine (2S,3S)
-> D-aThr 65 64 anod 1 [CH3][C@@H](O)[C@@H](N)[C](=O)O
-> L-aThr 3 3 anod 1 [CH3][C@H](O)[C@H](N)[C](=O)O
-> ?-aThr 2 2 anod 2 [CH3][C@@H](O)[C@@H](N)[C](=O)O ; [CH3][C@H](O)[C@H](N)[C](=O)O
Beh mva* lip 1 1 0222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCC/3=O behenic acid (docosanoic)
-> Beh 13 12 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* 17 5 0111112 7 *OC(CC^ZCC^ZCC^Z$4) benzoic alcohol
-> Bn 34 34 DDDDDDo 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O
Bu mva* alk 11 8 2223 1 *OCCCC butanol
-> Bu 18 18 oddd 1 [CH3][CH2][CH2][CH2]O
But mva* lip 55 20 0223 1 *OCCCC/3=O butyric acid
-> But 36 36 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 172 149 DDDDDDa 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O
C12={5} mva* lip 22 7 022211222223 1 *OCCCCC=^XCCCCCCC/3=O dodec-5-enoic acid
-> C12={5} 13 12 adddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O
C12={6} mva* lip 1 1 022221122223 1 *OCCCCCC=^XCCCCCC/3=O dodec-6-enoic acid
-> C12={6} 1 1 addddDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
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 6 4 0222222222223 1 *OCCCCCCCCCCCCC/3=O tridecanoic acid
-> C13 8 6 adddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={5} mva* lip 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 5 3 02222112222223 1 *OCCCCCC=^XCCCCCCCC/3=O tetradec-6-enoic acid
-> C14={6} 4 3 addddDDddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C14={7} mva* lip 23 8 02222211222223 1 *OCCCCCCC=^XCCCCCCC/3=O tetradec-7-enoic acid
-> C14={7} 13 12 adddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O
C14={8} mva* lip 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 22 5 022222222222223 1 *OCCCCCCCCCCCCCCC/3=O pentadecanoic acid
-> C15 33 26 adddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
C16={11} mva* lip 5 3 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 8 5 0222211222222223 1 *OCCCCCC=^XCCCCCCCCCC/3=O hexadec-6-enoic acid
-> C16={6} 5 5 addddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O
C16={?,?} mva* lip 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} 19 17 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 39 5 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 262 260 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
Ccr mva* lip 1 1 022222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O carboceric acid (heptacosanoic acid)
-> Ccr 7 7 adddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
cdPam mva* lip 3 3 0222222211222223 1 *OCCCCCCCCC=^ZCCCCCCC/3=O cis-palmitoleic (hexadecenoic) acid
-> cdPam 13 12 adddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
CER nsu* lip 17 9 1 @CERAMIDE superclass: ceramide (N-acylated sphyngoid)
-> CER 190 190 <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* 110 34 22? 1 *OCCNC/5C/5C choline (2-(trimethylammonio)ethanol)
-> Cho 311 234 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 92 89 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* 20 12 0 1 *NCO/3=O carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
-> Cm 204 176 ? 1 [C](=O)(O)N
Col hex* ald 53 27 112113 1 ?1d21m 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul
-> a-Colp 138 91 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
-> ?-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1
-> b-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1
Crt mva* lip 15 8 02222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O cerotic acid (hexacosanoic acid)
-> Crt 28 25 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
Cyanidin nsu* 1 1 0001010100010011 3,5,7,53,54 @cyanidin~ 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O)
-> Cyanidin 86 86 .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 3 3 012 1,2 A2h_2*N_3*S cysteine
-> L-Cys 10 10 anh 1 [CH2](S)[C@H](N)[C](=O)O
-> ?-Cys 4 4 anh 1 [CH2](S)[CH](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 55 29 0222222223 1 *OCCCCCCCCCC/3=O capric acid (decanoic acid)
-> Dco 97 72 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 2 2 012111113 1 A1d22212m 3,9-dideoxy-D-threo-D-altro-nononic acid
-> DD3,9dthraltNon-onic 4 4 aodoooood 1 [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O)
DDaltHep hep* ald 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 25 4 1111112 1 ?21122h D-glycero-D-galacto-heptose
-> b-DDgalHepp 28 10 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-DDgalHepp 4 4 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
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 318 87 1111112 1 ?11222h D-glycero-D-manno-heptose
-> a-DDmanHepp 1030 668 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-DDmanHepp 22 22 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> ?-DDmanHepp 19 13 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](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 11 11 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 38 8 121113 1 ?d222m 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose
-> b-D-Digp 598 298 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1
-> b-?-Digp 78 38 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1
-> a-L-Digp 46 32 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1
-> a-?-Digp 31 16 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1
-> b-L-Digp 15 14 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1
-> D-Diga 5 3 Adoood 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O
-> ?-D-Dig? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O
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 8-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic)
-> 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
DLglcHep hep* ald 23 11 1111112 1 ?12112h D-glycero-L-gluco-heptose
-> a-DLglcHepp 10 10 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-DLglcHepp 6 6 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-DLglcHepp 1 1 oooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> ?-DLglcHep? 1 1 ?oo??oo 3 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O
DLmanHep hep* ald 0 0 1111112 1 ?22112h D-glycero-L-manno-heptose
dPam mva* lip 10 6 0222222211222123 1 *OCCCCCCCCC=^XCCCCCCC/3=O palmitoleic acid (hexadecenoic acid)
-> dPam 22 22 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 8 5 1120121313 1 ?2d21d2m_4*1C^RC/2O*2 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose
-> b-Erwiniose? 8 8 ?odo?dodod 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1
-> a-Erwiniose? 2 1 ?odoodod?d 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1
Ery-ol tet ol 304 51 2112 1 h22h erythritol
-> D-Ery-ol 125 125 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 5 4 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 29 16 23 1 *OCC ethanol
-> Et 46 46 od 1 [CH3][CH2]O
EtN nsu* 596 281 22 1 *1OCCN*2 2-aminoethanol (ethanolamine)
-> EtN 1988 1501 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* 268 45 0 1 *OC=O formic acid
-> Fo 216 161 a 1 [CH](=O)O
Fru hex ket 626 88 201112 2 h?122h fructose (arabino-hex-2-ulose)
-> b-D-Fruf 545 351 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)
-> b-D-Frup 9 9 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 5 5 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[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 969 377 111113 1 ?2112m 6-deoxygalactose (fucose)
-> a-L-Fucp 1582 1174 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Fucp 427 418 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Fucp 157 131 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Fucp 74 59 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-L-Fucp 69 56 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Fucp 51 42 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-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
-> a-L-Fuc? 22 18 ?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
-> ?-?-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
-> ?-?-Fuc? 18 16 ?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
-> b-D-Fucf 5 5 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](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
-> ?-D-Fucp 4 4 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](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
-> a-D-Fuc? 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
-> 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 89 51 111113 1 ?2112m_3*N 3-amino-3,6-dideoxygalactose
-> a-D-Fucp3N 130 105 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1
-> b-D-Fucp3N 61 60 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](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
-> ?-D-Fucp3N 2 2 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](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 59 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 4 4 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-D-Fucp4N 3 3 ooondd 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 540 212 111113 1 ?2112m_2*N 2-amino-2,6-dideoxygalactose
-> a-L-FucpN 426 360 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-FucpN 131 127 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-FucpN 92 92 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> b-L-FucpN 10 8 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-L-FucpN 6 6 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
-> a-D-Fuc?N 4 4 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-L-FucfN 4 4 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1
-> ?-D-FucpN 4 4 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 118 59 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose
-> b-D-FucpN4N 111 94 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-FucpN4N 104 98 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-L-FucpN4N 7 7 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1
-> a-L-FucpN4N 3 3 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1
Fucl hex ket 0 0 201113 2 h?112m 6-deoxy-tagatose (fucolose when L)
Fus non* ket 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 10897 2375 111112 1 ?2112h galactose
-> b-D-Galp 8035 5365 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Galp 5564 3755 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Galf 1980 1050 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Galp 440 225 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> a-D-Galf 183 144 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Gal? 132 127 ?oo??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> ?-?-Galp 132 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? 124 91 ?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-?-Galp 120 77 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-?-Galf 109 53 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> a-D-Gal? 106 51 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Galp 95 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
-> ?-?-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 42 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-Gal? 41 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> 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 18 14 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 8 5 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
Gal-ol hex ol 10 5 211112 1 h2112h galactitol
-> D-Gal-ol 87 87 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)
-> ?-Gal-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)
Gal1N hex ald 1 1 111112 1 ?2112h_1*N 1-amino-1-deoxygalactose (used for N-glycans)
-> b-D-Galp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1
Gal3N hex ald 0 0 111112 1 ?2112h_3*N 3-amino-3-deoxygalactose
GalA hex ald 620 261 111110 1 ?2112A galacturonic acid
-> a-D-GalpA 1365 1008 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-GalpA 400 355 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 75 36 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-?-GalpA 20 16 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Gal?A 9 5 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-GalpA 7 5 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Gal?A 5 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1
-> ?-D-Gal?A 4 4 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> b-L-GalpA 2 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
GalN hex ald 1968 733 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose
-> a-D-GalpN 1635 1421 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-GalpN 1489 1282 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> ?-D-GalpN 68 60 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 29 29 ?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 15 15 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
-> ?-?-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-?-GalpN 6 3 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-D-Gal?N 5 5 ?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-GalfN 3 3 onodoo 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-?-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 11 11 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 5 5 111112 1 ?2112h_1*N_2*N 1,2-diamino-1,2-dideoxygalactose (used for N-glycans)
-> b-D-GalpN1N 6 6 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1
-> ?-D-GalpN1N 1 1 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1
GalN3N hex ald 0 0 111112 1 ?2112h_2*N_3*N 2,3-diamino-2,3-dideoxygalactose
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 357 131 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid
-> a-D-GalpNA 372 260 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> a-L-GalpNA 69 68 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
-> 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
-> ?-D-GalpNA 2 2 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](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 9 4 02 1 *1OCCO*2/3=O glycolic acid (2-hydroxyacetic acid)
-> Gc 78 56 ao 1 [CH2](O)[C](=O)O
Geddic mva* lip 0 0 0222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O geddic acid (tetratriacontanoic acid)
Glc hex ald 19032 3464 111112 1 ?2122h glucose
-> b-D-Glcp 23460 13736 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Glcp 9140 5049 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Glcp 605 368 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> ?-D-Glc? 236 228 ?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 143 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? 111 24 ?oo??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O
-> a-?-Glcp 87 57 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-?-Glc? 84 26 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-?-Glcp 70 42 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> a-D-Glc? 58 42 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Glc? 43 43 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> a-?-Glc? 28 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Glcf 11 5 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> a-L-Glcp 6 6 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> a-D-Glcf 4 3 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-L-Glcp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Glcp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
Glc-ol hex ol 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 6 6 111112 1 ?2122h_1*N 1-amino-1-deoxyglucose (used for N-glycans)
-> b-D-Glcp1N 46 46 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 9 1 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 1 1 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 1709 754 111110 1 ?2122A glucuronic acid
-> b-D-GlcpA 2840 2509 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-GlcpA 701 654 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-GlcpA 72 53 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1
-> b-?-GlcpA 24 23 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 13 13 ?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
-> 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
-> ?-?-GlcpA 8 4 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
-> ?-D-Glc?A 5 5 ?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 5 3 ?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
GlcN hex ald 9347 2297 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose
-> b-D-GlcpN 8090 5817 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-GlcpN 4192 3683 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN 433 392 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 76 69 ?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 27 20 ?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 10 10 ?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
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 7 3 011112 1 A2122h_2*N 2-amino-2-deoxygluconic acid
-> ?-GlcN-onic 24 24 anoooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[C](=O)O
-> D-GlcN-onic 5 5 anoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O
GlcN1N hex ald 59 35 111112 1 ?2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucose (used for N-glycans)
-> b-D-GlcpN1N 169 169 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1
-> ?-D-GlcpN1N 13 13 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 171 44 111112 1 ?2122h_2*N_3*N 2,3-diamino-2,3-dideoxyglucose
-> b-D-GlcpN3N 102 98 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1
-> a-D-GlcpN3N 79 79 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1
-> ?-D-GlcpN3N 4 3 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1
-> ?-D-Glc?N3N 1 1 ?nn??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](N)[CH]=O
GlcN3NA hex ald 173 65 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid
-> b-D-GlcpN3NA 168 142 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 5 5 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 26 15 111110 1 ?2122A_2*N 2-amino-2-deoxyglucuronic acid
-> b-D-GlcpNA 40 32 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 4 4 01220 1,2,5 A2ddA_2*N_5*N glutamine
-> D-Gln 6 6 anddN 1 [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O
-> ?-Gln 3 2 anddN 1 [C](=O)(N)[CH2][CH2][CH](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 18 10 01220 1,2,5 A2ddA_2*N glutamic acid
-> D-Glu 55 46 andda 1 [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O
-> ?-Glu 39 28 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 69 34 02 1,2 Ah_2*N glycine
-> Gly 140 133 an 1 [CH2](N)[C](=O)O
Gro tri ol 1103 327 212 1 h2h glycerol
-> ?-Gro 1180 950 ooo 1 [CH2](O)[CH](O)[CH2](O)
-> D-Gro 320 277 ooo 1 [CH2](O)[C@@H](O)[CH2](O)
-> L-Gro 105 70 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
-> D-Gro-al 2 2 Aoo 1 [CH2](O)[C@@H](O)[CH]=O
-> L-Gro-al 1 1 Aoo 1 [CH2](O)[C@H](O)[CH]=O
GroA nsu lip 45 30 012 1,2 A2h glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
-> ?-GroA 37 37 aoo 1 [CH2](O)[CH](O)[C](=O)O
-> D-GroA 28 28 aoo 1 [CH2](O)[C@@H](O)[C](=O)O
-> L-GroA 21 21 aoo 1 [CH2](O)[C@H](O)[C](=O)O
GroN tri ol 30 19 212 1,2 h2h_2*N 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
-> ?-GroN 51 46 ono 1 [CH2](O)[CH](N)[CH2](O)
-> D-GroN 5 5 ono 1 [CH2](O)[C@@H](N)[CH2](O)
-> L-GroN 1 1 ono 1 [CH2](O)[C@H](N)[CH2](O)
Gul-ol hex ol 0 0 211112 1 h2212h gulitol
GulA hex ald 28 10 111110 1 ?2212A guluronic acid
-> a-L-GulpA 34 25 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-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 35 34 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 18 18 111110 1 ?2212A_2*N 2-amino-2-deoxyguluronic acid
-> a-L-GulpNA 44 40 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> b-L-GulpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1
Hep hep sug 37 12 1,2 alias: heptose
-> a-?-Hepp 58 29 ??????? 1
-> ?-?-Hepp 41 22 ??????? 1
-> b-?-Hepp 20 11 ??????? 1
-> a-?-Hep 4 1 ??????? 1
-> ?-D-Hepp 3 1 ??????? 1
-> a-D-Hepp 2 2 ??????? 1
HEP hep* sug 8 1 1 QQQQQQQ superclass: heptose
-> HEP 33 23 <ANY> 1
HEX hex* sug 52 6 1 QQQQQQ superclass: hexose
-> HEX 23 9 <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 5 5 oddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]O
Hxo mva* lip 27 14 022223 1 *OCCCCCC/3=O hexanoic acid
-> Hxo 59 39 addddd 1 [CH3][CH2][CH2][CH2][CH2][C](=O)O
iBut mva* lip 2 2 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 24 11 022222222222133 1 *OCCCCCCCCCCCCCC/15C/3=O iso-pentadecanoic acid
-> iC15 24 24 adddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
IdoA hex ald 19 8 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 11 8 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
-> L-Ile 5 5 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
-> ?-Ile 1 1 andddd 2 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O ; [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O
INO nsu* 8 2 1 QQQQQQ superclass: any inositol
-> INO 139 137 <ANY> 1
iPam mva* lip 2 2 0222222222222133 1 *OCCCCCCCCCCCCCCC/16C/3=O isopalmitic acid
-> iPam 20 14 addddddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
iPr mva* alk 1 1 133 1 *OCC/3C isopropanol
-> iPr 3 3 odd 1 [CH]([CH3])([CH3])O
iVl mva* lip 2 1 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 246 246 .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 16 002111112 2 A?d21122h ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Kdnp 26 26 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 23 23 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 789 330 00211112 2 A?d1122h ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid)
-> a-Kdop 3120 1904 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)
-> ?-Kdo? 652 638 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)
-> ?-Kdop 271 203 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)
-> a-Kdo? 250 227 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)
-> 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? 13 8 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 47 30 00111112 2 A?11122h ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid)
-> a-Kop 175 175 aoooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)
-> ?-Kop 6 6 aoooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O)
-> a-Ko? 2 2 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 142 87 013 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 97 96 aod 1 [CH3][C@@H](O)[C](=O)O
-> S-Lac 86 85 aod 1 [CH3][C@H](O)[C](=O)O
-> ?-Lac 62 60 aod 1 [CH3][CH](O)[C](=O)O
Lau mva* lip 360 174 022222222223 1 *OCCCCCCCCCCCC/3=O lauric acid (dodecanoic acid)
-> Lau 607 485 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 964 193 1111112 1 ?11221h L-glycero-D-manno-heptose
-> a-LDmanHepp 5798 2197 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 18 18 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 58 57 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 12 12 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)
-> ?-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)
-> ?-Legp 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)
Leu nsu pep 4 2 012133 1,2 A2ddm_2*N_4*C leucine
-> L-Leu 6 4 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 21 21 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 31 21 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 1111 167 1 A superclass: lipid residue
-> LIP 1227 663 <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 30 13 012222 1,2,6 A2dddh_2*N_6*N lysine
-> L-Lys 61 55 andddn 1 [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O
-> ?-Lys 17 17 andddn 1 [CH2](N)[CH2][CH2][CH2][CH](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
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* 13 7 020 1,3 *OCCCO*/5=O/3=O malonic acid (HOOC-CH2-COOH)
-> Mal 113 112 ada 1 [C](=O)(O)[CH2][C](=O)(O)
Man hex ald 20040 1808 111112 1 ?1122h mannose
-> a-D-Manp 18200 4515 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Manp 3800 2527 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-?-Manp 723 232 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 478 282 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1
-> a-?-Man? 238 54 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Man? 175 175 ?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 138 112 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
-> ?-?-Manp 47 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-L-Manp 43 36 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> ?-?-Man? 32 17 ?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
-> 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
-> b-L-Manp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-L-Man? 2 2 ?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 81 47 211112 1 h1122h mannitol
-> D-Man-ol 140 136 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 6 2 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 46 14 111110 1 ?1122A mannuronic acid
-> b-D-ManpA 66 33 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 577 136 111112 1 ?1122h_2*N 2-amino-2-deoxymannose
-> b-D-ManpN 264 209 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1
-> a-D-ManpN 82 74 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 13 13 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 104 36 111110 1 ?1122A_2*N_3*N 2,3-diamino-2,3-dideoxymannuronic acid
-> b-D-ManpN3NA 216 149 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 179 70 111110 1 ?1122A_2*N 2-amino-2-deoxymannuronic acid
-> b-D-ManpNA 169 146 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 26 5 02222222222222223 1 *OCCCCCCCCCCCCCCCCC/3=O margaric acid (heptadecanoic acid)
-> Mar 37 23 adddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Me mva* alk 1274 558 3 1 *OC methanol
-> Me 6321 3550 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 8 4 0122210 1,7 A2ddd1A_2*N_6*N meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
-> mPmN2 57 47 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 15 10 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 66 49 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? 29 25 ?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 20 16 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
-> a-Murp 14 14 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
-> 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 177 4 01122222222222222322222222222223 1 *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O corynomycolic acid (C32)
-> Mycolic 62 18 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 284 106 111111 1 111212 myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
-> myoIno 496 493 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 399 170 02222222222223 1 *OCCCCCCCCCCCCCC/3=O myristic acid (tetradecanoic acid)
-> Myr 568 463 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 39 39 .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 440 117 002111112 2 A?d21122h_5*N neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Neup 655 490 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)
-> ?-Neup 13 12 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? 9 6 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)
-> b-Neup 7 7 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 61 0 1 *N ammonia
-> NH2 280 184 n 1 [1NH3]
Nle nsu pep 0 0 012223 1,2 A2dddm_2*N norleucine
Nno mva* lip 1 1 022222223 1 *OCCCCCCCCC/3=O pelargonic acid (nonanoic acid)
-> Nno 8 5 adddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Non non sug 0 0 1,2 alias: nonose
NON non* sug 0 0 1 QQQQQQQQQ superclass: nonose
nucA nsu* 48 10 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 24 24 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* 13 5 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 29 29 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* 11 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 3 3 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 3 3 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 24 24 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* 7 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 2 2 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* 34 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 37 37 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* 11 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 13 13 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* 27 10 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 76 76 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 17 17 oddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Oco mva* lip 51 16 02222223 1 *OCCCCCCCC/3=O octanoic acid
-> Oco 64 47 addddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
OCT oct* sug 0 0 1 QQQQQQQQ superclass: octose
Oct oct sug 0 0 1,2 alias: octose
Ole mva* lip 40 13 022222221122222223 1 *OCCCCCCCCC=^ZCCCCCCCCC/3=O oleic acid (cis-9-octadecenoic acid)
-> Ole 76 64 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 313 210 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 1 1 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* 11 10 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* 4873 1312 0 0 *OPO*/3O/3=O phosphoric acid
-> P 10130 5477 a 1 [1P](O)(O)(O)=O
Pam mva* lip 336 132 0222222222222223 1 *OCCCCCCCCCCCCCCCC/3=O palmitic acid (hexadecanoic acid)
-> Pam 549 459 addddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Par hex* ald 29 13 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
Pen pen sug 0 0 1,2 alias: pentose
PEN pen* sug 0 0 1 QQQQQ superclass: pentose
Phe nsu pep 4 2 012011111 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3) phenylalanine
-> D-Phe 35 35 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O
-> ?-Phe 12 12 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O
-> L-Phe 8 8 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 128 128 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
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* 44 11 023 1 *OCCC/3=O propanoic acid
-> Pp 66 35 add 1 [CH3][CH2][C](=O)O
Pr mva* alk 8 6 223 1 *OCCC propanol
-> Pr 57 57 odd 1 [CH3][CH2][CH2]O
Pro nsu pep 4 2 01222 1 A2ddh_2-5*N* proline
-> L-Pro 8 3 anddx 1 [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O)
-> ?-Pro 1 1 anddx 1 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O)
Pro-5-oxo nsu 0 0 01220 1 AxddA_2-5*N* 5-oxoprolin (pyroglutamic acid, pidolic acid)
Pse non* ket 133 63 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 94 90 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 58 57 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)
-> ?-Psep 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)
-> a-Pse? 8 6 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 449 231 003 2 *OC^XO*/3CO/6=O/3C pyruvic acetal (2-oxopropanoic acid acetal)
-> ?-Pyr 267 233 aAd 1 [CH3][C](O)(O)[C](=O)O
-> S-Pyr 169 162 aAd 1 [CH3][C](O)(O)[C](=O)O
-> R-Pyr 158 145 aAd 1 [CH3][C](O)(O)[C](=O)O
Quercetin nsu* 80 23 0000010100010011 3,5,7,53,54 @quercetin~ 3,5,7,3',4'-pentahydroxyflavone
-> Quercetin 249 248 .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 68 55 111113 1 ?2122m_3*N 3-amino-3,6-dideoxyglucose
-> b-D-Quip3N 137 124 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
-> 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 82 46 111113 1 ?2122m_4*N 4-amino-4,6-dideoxyglucose (viosamine if D)
-> b-D-Quip4N 169 167 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Quip4N 33 32 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Quip4N 5 5 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1
-> b-D-Qui?4N 3 3 ?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 215 123 111113 1 ?2122m_2*N 2-amino-2,6-dideoxyglucose
-> b-D-QuipN 247 243 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-L-QuipN 119 84 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-QuipN 105 97 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](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-QuipN 9 7 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](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 255 104 111113 1 ?2122m_2*N_4*N 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine)
-> b-D-QuipN4N 172 167 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-QuipN4N 73 72 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](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
-> ?-D-QuipN4N 4 4 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1
-> 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
-> 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
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 4717 1115 111113 1 ?1122m 6-deoxymannose (rhamnose)
-> a-L-Rhap 9269 5663 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Rhap 661 283 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-L-Rhap 515 459 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Rhap 161 64 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
-> ?-L-Rhap 133 84 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1
-> b-D-Rhap 128 107 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1
-> a-?-Rhap 115 68 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? 80 80 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-L-Rha? 33 32 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Rhap 19 15 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Rha? 17 14 ?oo??d 6 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> b-L-Rha? 4 4 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> a-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Rha? 3 3 ?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 3 3 Aooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> ?-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)
Rha3N hex ald 1 1 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 253 23 111113 1 ?1122m_4*N 4-amino-4,6-dideoxymannose (perosamine if D)
-> a-D-Rhap4N 335 155 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Rhap4N 18 18 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
RhaN hex ald 15 8 111113 1 ?1122m_2*N 2-amino-2,6-dideoxymannose
-> a-L-RhapN 8 8 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1
-> b-L-RhapN 3 3 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1
-> a-D-RhapN 2 1 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 267 135 11112 1 ?222h ribose
-> b-D-Ribf 289 234 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> a-D-Ribf 64 61 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Ribp 44 42 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
-> 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-Ribf 1 1 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1
Rib-ol pen ol 288 134 21112 1 h222h ribitol
-> D-Rib-ol 284 242 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)
-> ?-Rib-ol 149 127 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O)
RibA pen ald 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)
S6Fuc hex ald 1 1 111112 1 ?2112m_6*SO/2=O/2=O 6-sulphofucose (with C-S bond)
-> b-D-S6Fucp 3 3 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
S6Qui hex ald 1 1 111112 1 ?2122m_6*SO/2=O/2=O 6-sulphoquinovose (with C-S bond)
-> a-D-S6Quip 6 6 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-D-S6Qui? 3 3 ?oo??x 2 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](S(=O)(=O)O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-S6Quip 2 2 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
S nsu* 291 52 0 0 *OSO*/3=O/3=O sulfuric acid
-> S 567 316 a 1 [1S](O)(O)(=O)=O
Sec nsu pep 0 0 012 1,2 A2h_2*N_3*Se selenocysteine
Ser nsu pep 56 25 012 1,2 A2h_2*N serine
-> L-Ser 76 58 ano 1 [CH2](O)[C@H](N)[C](=O)O
-> ?-Ser 71 63 ano 1 [CH2](O)[CH](N)[C](=O)O
-> D-Ser 8 6 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* sph 19 6 1 *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine)
-> Sph 36 36 <ANY> 1
SPH nsu* lip 5 3 1 @SPHINGOID superclass: sphyngoid
-> SPH 5 5 <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 9 3 211112222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2 sphingosine
-> SphC18 10 10 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 19 6 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 1 1 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 116 35 2111122102222222233 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18
-> SR9b1SphdC19 112 112 onoDDddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O
SRCetLys nsu* pep 9 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 1 1 211222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2 SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol)
-> SRSphnC18 11 11 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
Ste mva* lip 137 46 022222222222222223 1 *OCCCCCCCCCCCCCCCCCC/3=O stearic acid (octadecanoic acid)
-> Ste 193 156 addddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Subst1 * 223 110 1 @Subst1 alias: another substituent
-> peptidoglycan (atypical) 43 0
-> 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
-> 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
-> hydroxypyridylhomothreonine (atypical) 4 1 C[C@@H]([C@H](N)C(N)=O)[C@H](O)c1ccc(O)cn1
-> 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
-> 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
-> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> C31PA (atypical) 1 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> C34-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> carnemycin H aglycon (atypical) 1 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1
-> 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
-> 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 * 78 20 1 @Subst2 alias: another substituent
-> linker (atypical) 43 0
-> carbamic acid methyl ester (atypical) 10 1 COC(N)=O
-> uracil (atypical) 4 1 O=c1cc[nH]c(=O)[nH]1
-> uracil-5-carboxylic acid (atypical) 4 1 O=C(O)c1c[nH]c(=O)[nH]c1=O
-> 25-hydroxy-hexacosanoic acid (atypical) 3 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
-> < untitled 0 > (atypical) 3 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 2 1 OC1=CC(O)=CC(CO)=C1
-> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C([C@]([C@](C)(O)[C@H]1OC)(C(N)=O)N(C)C1=O)O
-> 15-hydroxypentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO
-> 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-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1
-> biotin (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O
-> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> heptylamine, 1-aminoheptane (atypical) 1 1 CCCCCCCN
-> isononanoic acid (iso-9:0) (atypical) 1 1 CC(C)CCCCCC(O)=O
Subst3 * 1 1 1 @Subst3 alias: another substituent
-> 2-(4-fluorophenyl)ethanamine (atypical) 1 1 NCCc1ccc(F)cc1
Subst5 * 0 0 1 @Subst5 alias: another substituent
Subst * 2814 1338 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) 56 2 Nc1ncnc2[nH]cnc12 ; C1=NC2=NC=NC(=C2N1)N
-> O-methyl phosphamide (OHPO(NH2)OMe) (atypical) 47 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
-> 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
-> cholesterol (atypical) 25 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
-> (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
-> biotin-PEG6-amine (atypical) 19 1 [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO)[C@@]1([H])NC(=O)N2
-> Ac or O-linked Cm (atypical) 18 0
-> 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
-> β-sitosterol (atypical) 17 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]
-> 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
-> 3-aminopropanol (atypical) 15 1 NCCCO
-> 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
-> propanolamine (atypical) 14 1 OCCCN
-> 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
-> emodin (atypical) 12 1 OC(C=C(C=C1C(C2=C3C(O)=CC(O)=C2)=O)C)=C1C3=O
-> isopimara-7,15-diene-2α,3β,19-triol (atypical) 12 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) 12 1 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CCC(O)[C@]3(C)CO
-> O-antigen (ID 11994) (atypical) 12 0
-> OPS linker (atypical) 12 0
-> ergosterol (atypical) 11 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
-> (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
-> kijanolide (atypical) 10 1 C/C3=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)C[C@]12OC(=O)/C(=C2/O)C(=O)[C@]5(C)[C@H]3/C=C\[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]45
-> (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
-> 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
-> 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-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
-> 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
-> (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
-> (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
-> 3-oxo-isopimara-7(8),15-diene-19-ol (atypical) 6 1 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3(CO)C)=O)C3CC=C2C1)C=C
-> 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
-> 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
-> ECA (ID 32158) (atypical) 6 0
-> 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
-> pinoresinol (atypical) 6 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1
-> purine (atypical) 6 1 c2ncc1nc[nH]c1n2
-> R-(-)-mellein (atypical) 6 1 C[C@@H]1CC2=CC=CC(O)=C2C(O1)=O
-> tetradecane-1,13-diol (atypical) 6 1 CC(O)CCCCCCCCCCCCO
-> virescenoside V, Z14 aglycon (atypical) 6 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
-> (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
-> epicoccamide A, B, C aglycon (atypical) 5 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCO)C)=O
-> erinacine A aglycon (atypical) 5 1 CC(C)/C3=C/2\C1=C\C=C(C=O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> 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
-> hypoxanthine (atypical) 5 1 O=c1[nH]cnc2[nH]cnc12
-> 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 0 > (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)-3-hydroxy-undecanoic acid (atypical) 4 1 CCCCCCCC[C@@H](O)CC(O)=O
-> (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
-> 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
-> 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
-> 7-oxoisopimara-8(9),15-diene-3β,19β-diol (atypical) 4 1 C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CCC(O)[C@]2(C)CO)=C1C3=O
-> 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
-> alaninol (atypical) 4 1 NC(C)CO
-> alternariol (atypical) 4 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
-> arm-biotin (atypical) 4 1 O=C(CCCCCO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12
-> 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
-> C28-HPA (atypical) 4 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O
-> 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
-> dioxolane derivative (atypical) 4 1 OCC(O)C1OC(CO)CO1
-> 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
-> 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
-> propane-1,1,2,3-tetraol (atypical) 4 1 OCC(O)C(O)O
-> protein (VSG) (atypical) 4 0
-> pyridin-1-ium-3-carboxamide (atypical) 4 1 NC(=O)c1ccc[nH+]c1
-> resveratrol (atypical) 4 1 OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1
-> 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
-> unspecified moiety (atypical) 4 0
-> uracil (atypical) 4 1 O=c1cc[nH]c(=O)[nH]1
-> 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
-> (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
-> 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
-> ascosteroside C aglycon (atypical) 3 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
-> 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
-> 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
-> 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
-> iezoside aglycon (atypical) 3 1 CC(C)C[C@H](NC([C@@H](C)N(C)C(/C(C)=C/C=C(C)/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC)=O)=O)C1=NC=CS1
-> 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
-> peptide (atypical) 3 0
-> pinocembrin (atypical) 3 1 O=C1CC(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3
-> 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
-> (+)-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-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-methylicosa-4,8-diene-1,3-diol (atypical) 2 1 CCCCCCCCCCC/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
-> (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
-> 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
-> 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-dihydroxybenzophenone (atypical) 2 1 O=C(C1=C(O)C=C(O)C=C1)C2=CC=CC=C2
-> 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-6-methyldec-6-en-1-ol (atypical) 2 1 CCC/C=C(C)/CCC[C@@H](N)CO
-> 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
-> 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
-> 3,5,7-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
-> 3,7-dioxo-isopimara-8(14),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3CC[C@](C)(C=C)C=C3C2=O)=O
-> 3,7-dioxo-isopimara-8(9),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O
-> 3-aminobutyric acid (atypical) 2 1 CC(N)CC(O)=O
-> 3-methoxy-8-methylnaphthalene-1,2-diol (atypical) 2 1 CC1=CC=CC2=C1C(O)=C(O)C(OC)=C2
-> 3-oxo-isopimara-8(14),15-diene-7α,19-diol (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C)CO)=O)(C3C[C@@H](O)C2=C1)C
-> 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
-> 4,8-dihydroxy-3-methyl-dihydroisocumarin (atypical) 2 1 OC1=C(C(O[C@@H](C)C2O)=O)C2=CC=C1
-> 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol (atypical) 2 1 CC(C=C)(C)C1=CC=C(O)C=C1O
-> 4-(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
-> 5,8-tetradecadienoic acid (atypical) 2 1 CCCCCC=CCC=CCCCC(O)=O
-> 5-hydroxy-2-decenoic acid (atypical) 2 1 CCCCCC(O)C/C=C/C(=O)O
-> 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
-> 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
-> 9-dehydroxyeurotinone (atypical) 2 1 O=C1C2=C(CC(C=C(C=C3O)O)=C3O1)C=C(C)C=C2O
-> 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
-> brassicasterol (atypical) 2 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
-> 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
-> 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
-> di(2-hydroxyethyl)amine (atypical) 2 1 OCCNCCO
-> dimerumic acid (atypical) 2 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
-> 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 B aglycon (atypical) 2 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) 2 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) 2 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> 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
-> forpinioside B aglycon (atypical) 2 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)CC[C@@]2(C)C1CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O
-> forpinioside C aglycon (atypical) 2 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)[C@H](O)C[C@@]2(C)[C@@]1([H])CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O
-> 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
-> ganoderic acid C2 (atypical) 2 1 O=C(C[C@H](C)C(O)=O)[C@@H](C)[C@@]1([H])C[C@H](O)[C@@]([C@]1(C)CC2=O)(C)C3=C2[C@]4(C)[C@](C[C@@H]3O)([H])C(C)(C)[C@@H](O)CC4
-> 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-methyl phosphamide (atypical) 2 1 OP(OC)(N)=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
-> 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
-> jejucarboside B aglycon (atypical) 2 1 C=CC1=CC(Cl)=C([C@](O)([H])[C@]2(O)C3=C[C@@]4([H])[C@]2([H])OC(O4)=O)C3=C1
-> jejucarboside C aglycon (atypical) 2 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=CC=C(C=C)C(Cl)=C3C2=C[C@]1([H])O
-> jejucarboside D aglycon (atypical) 2 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])O
-> jejucarboside E aglycon (atypical) 2 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])OC(OC)=O
-> 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 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 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
-> 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
-> R-(-)-5-hydroxymellein (atypical) 2 1 C[C@@H]1CC2=C(O)C=CC(O)=C2C(O1)=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
-> sandaracopimara-8(14),15-diene-3β,7α,19-triol (atypical) 2 1 C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3(CO)C)O)C3C[C@H]2O)C=C
-> 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 1 > (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 2 > (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 3 > (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 4 > (atypical) 2 1 OC1=CC=C(O)C(OC)=C1
-> < untitled 5 > (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
-> teichulosonic acid (ID 11779) (atypical) 2 0
-> trichobrasilenol (atypical) 2 1 C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C(CO)\C
-> 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 M aglycon (atypical) 2 1 C[C@]1(C=C)CCC([C@@](C[C@H]([C@H](O)[C@]2(C)CO)O)(C2CC3=O)C)=C3C1
-> virescenoside N aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@@H](C=C2C1)O)C
-> virescenoside 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 W aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@H](C=C2C1)O)C
-> virescenoside X aglycon (atypical) 2 1 C[C@@](CC1)(C=C)CC2=C1[C@]3(C)C(C[C@H]2O)[C@@](C)(CO)[C@@H](O)[C@H](O)C3
-> virescenoside 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
-> (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
-> (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,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)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (atypical) 1 1 CCCC[C@H](O)[C@@H]1C/C(O)=C\C(=O)O1
-> (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
-> (Z)-6-hydroxyaurone (atypical) 1 1 O=C1/C(CC2=C1C(O)=CC(O)=C2O)=C/C3=CC=C(C=C3)O
-> -3,4)aDGlcp(1- moiety (atypical) 1 0
-> 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'-dehydroxy-3-oxo-memnoconol (atypical) 1 1 O=C(OC1)C2=C1C=C(O)C(C/C=C(C)/CC/C=C(C)/CCCC(C)(O)C)=C2O
-> 10-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
-> 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
-> 15-methylhexadecasphinganine (atypical) 1 1 CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
-> 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-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid (atypical) 1 1 C/C=C/CC/C=C/CC/C=C/CCCC/C=C/C(C(C)(C)C(O)=O)=O
-> 2,2-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
-> 2,4,5-trimethylresorcinol (atypical) 1 1 Cc1cc(O)c(C)c(O)c1C
-> 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
-> 2,5,6-trimethylresorcinol (atypical) 1 1 Cc1cc(O)c(C)c(O)c1C
-> 2,5-dimethylresorcinol (atypical) 1 1 Cc1cc(O)c(C)c(O)c1
-> 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-deoxystreptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1
-> 2-nonyl-4,6-dihydroxybenzoic acid (atypical) 1 1 OC1=CC(O)=CC(CCCCCCCCC)=C1C(O)=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-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-aminobutyric acid (atypical) 1 1 O=C(O)CCCN
-> 4-hydroxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(O)C=C(CCCCC)O1
-> 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-(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-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@H](O)CCCC)O1
-> 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@@H](O)CCCC)O1
-> 6-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-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-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-hydroxyeugenetin (atypical) 1 1 OCC(OC1=CC(OC)=C(C)C(O)=C12)=CC2=O
-> 9-methoxycarbonylnonyl (atypical) 1 1 COC(=O)CCCCCCCCO
-> 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
-> 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
-> 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
-> 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
-> cyclonerodiol (atypical) 1 1 O[C@H]1[C@@H](C)[C@]([H])([C@](C)(O)CC/C=C(C)/C)CC1
-> cycloneroside B aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)O[C@@H](C(C)(O)C)CC2)CC[C@@H]1CO
-> cycloneroside E aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)OC(C)(C)C(C2)=O)CC[C@]1(O)C
-> cycloneroside С aglycon (atypical) 1 1 [H][C@]1([C@]2(C)O[C@@H](C(C)(O)C)CC2)C(C)=C(CO)CC1
-> 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
-> 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 D aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine H aglycon (atypical) 1 1 CC(C)/C3=C/2\C1=C\C=C(C(=O)O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> erinacine K aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1CC(O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3
-> 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
-> 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
-> harzianoside A aglycon (atypical) 1 1 O[C@H]1C[C@@H](C)[C@]2(CCC(C)=C3C4=O)[C@]([H])([C@@]3(C4)C)C[C@H]1C2(C)C
-> harzianoside B aglycon (atypical) 1 1 C/C1=C\[C@@H](O)C/C(CO)=C/C[C@@H]2CCC(C)=C(CC1)C2(C)C
-> 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
-> 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
-> 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
-> lecaniside D aglycon (atypical) 1 1 CC(C1=CC(OC)=C(C=C1)O)=O
-> 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
-> 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
-> orthosporin (atypical) 1 1 C[C@@H](CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2)O
-> 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
-> 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
-> protein CSP, MSP-1 to MSP-10 (atypical) 1 0
-> puniceusine O aglycon (atypical) 1 1 CC1=C(O)C(C=NC=C2)=C2C=C1OC
-> 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 6 > (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O
-> < untitled 7 > (atypical) 1 1 CC1COC(C(O)CO)O1
-> < untitled 8 > (atypical) 1 1 CC3(C)O[C@H]2OC(CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3
-> < untitled 9 > (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 10 > (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 11 > (atypical) 1 1 C[C@H]1CC[C@@H]([C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3
-> < untitled 12 > (atypical) 1 1 O1C(CO)COC1C(O)CO
-> < untitled 13 > (atypical) 1 1 O=C1C(O)=C(C(C)O1)O
-> < untitled 14 > (atypical) 1 1 O[C@@]1(C(O)=O)C[C@@H](O)[C@@H](O)[C@@H](O)C1
-> < untitled 15 > (atypical) 1 1 OC1(C(C)=O)C=CCO1
-> < untitled 16 > (atypical) 1 1 OC1=CC(/C=C/C(O)=O)=CC(OC)=C1
-> < untitled 17 > (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
-> 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
-> stigmasterol (atypical) 1 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
-> 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
-> trichobisabolin X (atypical) 1 1 CC(CCC(O)C(C)(O)C)[C@]1([H])CC[C@H](CO)C=C1
-> 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
-> xylaphenoside A aglycon (atypical) 1 1 OC1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O
-> xylarioxide B aglycon (atypical) 1 1 C[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C)[C@H](O)C[C@]21[H])(O)CO
-> xylarioxide D aglycon (atypical) 1 1 C[C@@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@](C)(O)CC[C@]21[H])(O)CO
-> xylarioxide E aglycon (atypical) 1 1 C[C@H](C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> xylarioxide F aglycon (atypical) 1 1 C[C@H](C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C([C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 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
-> ω-hydroxyxanthorin (atypical) 1 1 OC1=CC(CO)=CC2=C1C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O
Suc nsu* 110 28 0220 1,4 *OCCCCO*/6=O/3=O succinic acid (HOOC-CH2-CH2-COOH)
-> Suc 97 80 adda 1 [C](=O)(O)[CH2][CH2][C](=O)(O)
Sug sug 203 95 1,2 alias: any monosaccharide
-> 5-methylthio-xylose (atypical) 26 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
-> 3-methyl-4-methylamino-4,6-dideoxy-D-gulose (atypical) 8 1 OC1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O
-> 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
-> 5-methylthioribose (atypical) 6 1 CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O
-> ??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
-> 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 5 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) 5 1 C[C@H]1O[C@@H](O)C[C@](C)(N(=O)=O)[C@H]1N
-> anhMan-ol1d (atypical) 4 0
-> bD4dthrHexp4enodialdose (atypical) 4 1 O[C@@H]1OC(C=O)=C[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
-> (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose (atypical) 2 1 O[C@H]1[C@H]([C@H](C[C@](CO)(O)O1)O)N
-> 1-deoxy-amicetose (atypical) 2 2 C[C@@H](O1)[C@@H](O)CCC1 ; C[C@@H](O1)[C@@H](O)CCC1
-> 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose (atypical) 2 1 O[C@@H]1[C@@H]([C@H]([C@@]([C@@H](C)O1)([C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O
-> 2,3-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
-> 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) (atypical) 2 1 O[C@@H]1[C@@H]([C@H]([C@]2([C@@H](C[C@H]([C@]([C@H]2O)(C)O)O)O1)O)O)O
-> 5-amino-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
-> 1-deoxy-tetritol (atypical) 1 1 CC(O)C(O)CO
-> 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) (atypical) 1 0
-> 2-amino-2,6-dideoxy-hexos-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O
-> 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-Hepp (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
-> Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp (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
-> 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 142 58 1 superclass: any monosaccharide
-> SUG 198 114 <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 2 2 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 68 31 0113 1,2 A21m_2*N threonine (2S,3R)
-> L-Thr 70 63 anod 1 [CH3][C@@H](O)[C@H](N)[C](=O)O
-> ?-Thr 68 62 anod 2 [CH3][C@H](O)[C@@H](N)[C](=O)O ; [CH3][C@@H](O)[C@H](N)[C](=O)O
Thre tet ald 0 0 1112 1 ?12h threose
Thre-ol tet ol 9 9 2112 1 h12h threitol
-> D-Thre-ol 22 22 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
Tyr nsu pep 2 2 012011011 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O tyrosine
-> ?-Tyr 12 12 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](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
-> L-Tyr 4 4 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O
Tyv hex* ald 41 15 112113 1 ?1d22m 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt
-> a-Tyvp 80 72 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
-> b-Tyvp 1 1 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1
Udo mva* lip 1 1 02222222223 1 *OCCCCCCCCCCC/3=O undecanoic acid
-> Udo 23 14 adddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O
Und mva* alk 12 8 22222222223 1 *OCCCCCCCCCCC undecanol
-> Und 21 21 odddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O
Vac mva* lip 3 1 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
-> L-Val 19 5 anddd 1 [CH3][CH]([CH3])[C@H](N)[C](=O)O
-> ?-Val 3 3 anddd 1 [CH3][CH]([CH3])[CH](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 8 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 875 210 11112 1 ?212h xylose
-> b-D-Xylp 3168 2066 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Xylp 656 223 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-?-Xylp 146 115 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 127 103 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? 52 52 ?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 32 19 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1
-> b-?-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? 12 9 ?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 9 9 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
Xyl-ol pen ol 7 7 21112 1 h212h xylitol
-> D-Xyl-ol 7 7 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 4 1 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