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 / Stereocode | 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 x21020[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 dooddo x21020 | |||
| 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 dnxodddad x212200102 variants possible; use an icon → dnx??ddad x21220010[CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21 dnxodddad 121220010 | |||
| 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 x22120[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 122120 | |||
| 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 0000000004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd 0000000002000000000 | |||
| 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 000000000040 | |||
| 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 0000000000004000000000 [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 0000000000001000000000 | |||
| 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 0000000000000040 | |||
| 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 0000000000000040 | |||
| 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 0000000000000000400000 | |||
| 17HOC18={?,?} | nsu | lip | 4 | 2 | @C18{=,=}0???????????????13 | 17-hydroxy-octadecadienoic acid |
| ?-17HOC18={?,?} | 4 | 4 | a???????????????od 0xxxxxxxxxxxxxxx40 | |||
| 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 00000000xx0xx00040 [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod 00000000xx0xx00020 | |||
| 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 00000000xx00000040 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod 00000000xx00000020[CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod 00000000xx00000010 | |||
| 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 000000000000000040 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod 000000000000000010[CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod 000000000000000020 | |||
| 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 00000000xx00000000 | |||
| 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 000000000000000000 | |||
| 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 0440[CH2](O)[C@H](O)[C@H](O)[CH3] dooo 0110[CH2](O)[C@@H](O)[C@@H](O)[CH3] dooo 0220 | |||
| 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 x21120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo x21120 | |||
| 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 dooodo x212202 variants possible; use an icon → doo??o x21220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo x212204 variants possible; use an icon → doo??o x43440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 dooodo x21220 | |||
| 1dOli | hex | ald | 10 | 10 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
| b-D-1dOlip | 29 | 29 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ddoodd x01220 | |||
| 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 x22110 | |||
| 1dThre-ol | tet | ol | 1 | 1 | m12h3112 | 1-deoxythreitol |
| ?-1dThre-ol | 2 | 2 | 2 variants possible; use an icon → dooo 0340 | |||
| 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 04000000000000x0 | |||
| 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 040x0000 | |||
| 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 0100 [CH2](O)[CH2][C@@H](O)[C](=O)O aodo 0200 | |||
| 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 Axooxo 0112202 variants possible; use an icon → ?xo?xo x112204 variants possible; use an icon → ?xo?xo x334402 variants possible; use an icon → Axooxo 033440 | |||
| 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) oxooxo 0112202 variants possible; use an icon → oxooxo 033440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) oxooxo 022110 | |||
| 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 Axooxo 0111202 variants possible; use an icon → Axooxo 033340 | |||
| 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 0000000000000000000000000040 | |||
| 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 0000000000000000000000000000 | |||
| 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][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O addddddddddddddd 0x0x000000000000 | |||
| 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 odooda 1012203 variants possible; use an icon → ?do??a x01220 | |||
| 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 10220 | |||
| 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 04000000000000000000 | |||
| 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 0200000000000 | |||
| 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 020000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddd 040000000000000 | |||
| 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 02xx000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddd 04xx000000000000 | |||
| 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 02xx00000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddddd 04xx00000000000000 | |||
| 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 01000 [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O) aodda 02000 | |||
| 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 040000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddd 010000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddd 020000000000 | |||
| 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 040000000000000000000000 [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 020000000000000000000000 | |||
| 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 02000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddd 04000000000000000 | |||
| 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 04000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddd 01000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddd 02000000000000 | |||
| 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 0400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddd 0200000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddd 0100000000000000 | |||
| 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 040000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddd 020000000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddddd 010000000000000000 | |||
| 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 0400 [C](=O)(O)[CH2][C@H](O)[C](=O)(O) aoda 0100[C](=O)(O)[CH2][C@@H](O)[C](=O)(O) aoda 0200 | |||
| 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 0000000 | |||
| 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 00000000 | |||
| 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 02xx000 | |||
| 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 004x00000000000 | |||
| 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 00x0x0 | |||
| 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 12020 | |||
| 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?? 010120 | |||
| 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 04x0000 | |||
| 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 004000 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad 002000[C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad 001000 | |||
| 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 00400000000000000000 [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 00200000000000000000 | |||
| 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 02100 | |||
| 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 0040000000000000000000 | |||
| 3HOBut | nsu | lip | 278 | 142 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
| ?-3HOBut R-3HOBut S-3HOBut | 202 156 113 | 153 152 103 | [CH3][CH](O)[CH2][C](=O)O adod 0040 [CH3][C@@H](O)[CH2][C](=O)O adod 0020[CH3][C@H](O)[CH2][C](=O)O adod 0010 | |||
| 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 0020000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd 0040000000000 | |||
| 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 002xx000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O adoDDddddddddd 004xx000000000 | |||
| 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 002000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd 004000000000000 | |||
| 3HODco | nsu | lip | 237 | 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 0040000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddd 0020000000 | |||
| 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 004000 | |||
| 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 0040000000000 | |||
| 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 002000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd 004000000000000 | |||
| 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 00400000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd 00200000000000000 | |||
| 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 00400000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd 00200000000000 | |||
| 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 00000 | |||
| 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 004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddd 002000000000 | |||
| 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 00400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd 00200000000000000 | |||
| 3HOMyr | nsu | lip | 1533 | 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 00400000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd 00200000000000 | |||
| 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 00400000 | |||
| 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 0040000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddd 0020000000000000 | |||
| 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 000 | |||
| 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 004000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddd 002000000000000000 | |||
| 3oxoMyr | mva* | lip | 17 | 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 00000000000000 | |||
| 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 0x011220[CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooxo 00011220 | |||
| 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) axdxooox 000112203 variants possible; use an icon → a?dx??ox 0x011220[CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) aodxodox 02011220 | |||
| 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 112020[CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 oooddo 212020 | |||
| 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 oooDDa 1110002 variants possible; use an icon → oooDDa 444000 | |||
| 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 111000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 ?noD?a 111000 | |||
| 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 121000[CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDo 112000 | |||
| 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 221000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 oooDDa 212000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDa 121000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 ?ooD?a 2210002 variants possible; use an icon → ?ooD?a x34000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 ?ooD?a 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDa 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 ?ooD?a 212000 | |||
| 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 221000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 onoDDa 212000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 onoDDa 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 ?noD?a 1120002 variants possible; use an icon → onoDDa x34000 | |||
| 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 221020[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddo 121020 | |||
| 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 020111220[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 020111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0111220[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 0101112202 variants possible; use an icon → a?don?nod 0x0111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010111220 | |||
| 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 0000 | |||
| 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 0000000 | |||
| 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 0000000 | |||
| 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 112220[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod 221110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 221110[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod 121110[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodod x21110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 1211103 variants possible; use an icon → ?oo??d x21110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x211102 variants possible; use an icon → ?oo??d 221110 | |||
| 6dAltN | hex | ald | 11 | 5 | ?1222m_2*N111113 | 2-amino-2,6-dideoxyaltrose |
| a-L-6dAltpN b-L-6dAltpN | 4 1 | 4 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221110 | |||
| 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 2122200[CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo 1122200 | |||
| 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 1122100[CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo 1122100 | |||
| 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 ooooddo 11121003 variants possible; use an icon → ?oo??do x112100[CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooododo 1112100 | |||
| 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 1121200[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo 2121200 | |||
| 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 1112200[CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooddo 21122002 variants possible; use an icon → ooooddo 33344004 variants possible; use an icon → ?oo??do x3344002 variants possible; use an icon → ooooddo x3344002 variants possible; use an icon → ?oo??do 21122002 variants possible; use an icon → ?oo??do 11122003 variants possible; use an icon → ?oo??do x112200 | |||
| 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 122210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd 211120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 2222103 variants possible; use an icon → ?oo??d x222102 variants possible; use an icon → oooodd 4333402 variants possible; use an icon → ?oo??d 122210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd 111120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x222102 variants possible; use an icon → oooodd 3333402 variants possible; use an icon → oooodd x333404 variants possible; use an icon → ?oo??d 433340 | |||
| 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 onoodd 1222102 variants possible; use an icon → ?no??d 122210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd 222210 | |||
| 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 221020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd x21020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 oooxdd 121020 | |||
| 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 221020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1 onoxdd 121020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1 onoxdd x21020[CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1 onoxdd 112010 | |||
| 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 010211120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020211120 | |||
| 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 020211210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x02112102 variants possible; use an icon → a?don?nod 0x0211210[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 010211210 | |||
| 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 0x0221120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020221120 | |||
| 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 0xxxx00xx0000000000 | |||
| 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 oododd 2201202 variants possible; use an icon → ?od??d 220120[CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd x201202 variants possible; use an icon → ?od??d x20120 | |||
| Ac | mva* | 17263 | 3228 | *OCC/3=O03 | acetic acid | |
| Ac | 24815 | 11487 | [CH3][C](=O)O ad 00 | |||
| 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 00000000000000000000 | |||
| 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 010211110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211110 | |||
| 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) | |||||
| Aculose | hex | ket | 1 | 1 | ?eEU2m111013 | 2,3,6-trideoxy-glycero-hex-2-enos-4-ulose |
| a-L-Aculosep | 4 | 4 | [CH3][C@H](O1)[C](=O)/[CH]=[CH][C@H](O)1 oDDxdd 200020 | |||
| Aep | nsu* | 22 | 6 | *1OPCCN*3/3O/3=O022 | 2-amino-ethylphosphonic acid | |
| Aep | 38 | 32 | [CH2](N)[CH2][1P](=O)(O)O adn 000 | |||
| 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 010 [CH3][C@@H](N)[C](=O)O and 020[CH3][CH](N)[C](=O)O and 040 | |||
| ALK | mva* | alk | 31 | 12 | @ALKYL | superclass: alcohol residue (alkyl) |
| ALK | 86 | 78 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| 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 122220 | |||
| All3N | hex | ald | 0 | 0 | ?2222h_3*N111112 | 3-amino-3-deoxyallose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| 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 222220[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo 122220 | |||
| 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 000 | |||
| 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 00000000xx0xx0xx00 | |||
| Alt | hex | ald | 55 | 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 112220[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221110[CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121110[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodoo 112220[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo 1211102 variants possible; use an icon → oooodo 334440 | |||
| 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 112220[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 121110 | |||
| 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* | 116 | 66 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
| Am | 234 | 218 | [CH3][C](=N)O ad 00 | |||
| Ami | hex | ald | 1 | 1 | ?dd22m122113 | 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) |
| a-L-Amip b-D-Amip | 7 3 | 6 3 | [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 oddodd 100110[CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd 100220 | |||
| ANY | * | 7 | 3 | superclass: any residue | ||
| ANY | 200 | 111 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| 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 ooodo 122002 variants possible; use an icon → ooodo x4400[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ooodo 111002 variants possible; use an icon → ?oo?o x4400[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1 ooodo 22200[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ?oo?o 111002 variants possible; use an icon → ooodo 34400[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ?oo?o 12200 | |||
| 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 0000000000000000 | |||
| Ara | pen | ald | 3147 | 126 | ?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? b-?-Ara? a-?-Ara? | 1168 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 | 1078 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 12110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo 21220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo 12110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodo 11220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodo x2110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ooodo x12202 variants possible; use an icon → ooodo x3440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 22110[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 221102 variants possible; use an icon → ooood x3440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood 112204 variants possible; use an icon → ?oo?? x34402 variants possible; use an icon → ?oo?? 12110[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 21220[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood x21103 variants possible; use an icon → ?oo?? x21102 variants possible; use an icon → ooodo 434402 variants possible; use an icon → ooood 434402 variants possible; use an icon → ooood 334403 variants possible; use an icon → ?oo?? x12202 variants possible; use an icon → ooodo 33440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood x12202 variants possible; use an icon → ?oo?? 221102 variants possible; use an icon → ?oo?? 212204 variants possible; use an icon → ?oo?? 334404 variants possible; use an icon → ?oo?? 43440 | |||
| Ara-ol | pen | ol | 60 | 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) ooooo 012202 variants possible; use an icon → ooooo 03440[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo 02110 | |||
| 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 22110[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooond x21102 variants possible; use an icon → ooond x3440[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond 12110[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon? 22110[CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ?oon? 11220[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ?oon? x21102 variants possible; use an icon → ?oon? x3440[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon? 12110 | |||
| AraN3N4N | pen | ald | 6 | 2 | ?122h_2*N_3*N_4*N11112 | 2,3,4-triamino-2,3,4-trideoxyarabinose |
| b-L-ArapN3N4N | 4 | 4 | [CH2](O1)[C@H](N)[C@H](N)[C@@H](N)[C@@H](O)1 onnnd 22110 | |||
| araHex-3-ulo | hex | ald | 0 | 0 | ?1U22h110112 | arabino-hexos-3-ulose |
| no configuration variants are populated | Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose) | |||||
| 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 oododd 1201102 variants possible; use an icon → ?od??d 1201102 variants possible; use an icon → ?od??d x20110[CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod 120110[CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd x20110 | |||
| 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 0400 [C](=O)(N)[CH2][C@H](N)[C](=O)O andN 0100 | |||
| 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 0200 [C](=O)(O)[CH2][CH](N)[C](=O)O anda 0400[C](=O)(O)[CH2][C@H](N)[C](=O)O anda 0100 | |||
| 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 0220 [CH3][C@H](O)[C@H](N)[C](=O)O anod 01102 variants possible; use an icon → anod 0440 | |||
| Axe3CMe | hep* | ald | 0 | 0 | ?d121m_3*C1201133 | 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose) |
| no configuration variants are populated | Adooodd (acyclic), odooddd (pyranose), odododd (furanose) | |||||
| 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 0000000000000000000000 | |||
| 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 0000000 | |||
| Bradyrhizose | dec* | ald | 3 | 2 | ?2112d212m_4-9_8*C1110121013 | 4,9-cyclo-6-deoxy-8C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) |
| a-Bradyrhizosep a-Bradyrhizose? | 3 1 | 2 1 | [C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O1)[C@]2(O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooddoood 22112021202 variants possible; use an icon → ?oo??doood 2211202120 | |||
| Bu | mva* | alk | 11 | 8 | *OCCCC2223 | butanol |
| Bu | 18 | 18 | [CH3][CH2][CH2][CH2]O oddd 0000 | |||
| But | mva* | lip | 55 | 20 | *OCCCC/3=O0223 | butyric acid |
| But | 36 | 36 | [CH3][CH2][CH2][C](=O)O addd 0000 | |||
| 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 0000000 | |||
| 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 0000xx000000 | |||
| 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 00000xx00000 | |||
| 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 00000xx000000 | |||
| 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 0000000000000 | |||
| 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 0000xx00000000 | |||
| 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 00000xx0000000 | |||
| C14={7} | mva* | lip | 25 | 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 000000xx000000 | |||
| 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 0000000xx00000 | |||
| 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 00000xx00000000 | |||
| 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 000000000000000 | |||
| 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 0000000000xx0000 | |||
| 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 00000xx000000000 | |||
| C16={?,?} | mva* | lip | 2 | 2 | @C16{=,=}0??????????????3 | hexadecadienoic acid |
| C16={?,?} | 17 | 15 | a??????????????? 0xxxxxxxxxxxxxxx | |||
| 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 00000xx0000000000 | |||
| 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 00000xx00000000000 | |||
| C18={?} | mva* | lip | 30 | 13 | @C18{=}0????????????????3 | octadecenoic acid |
| C18={?} | 37 | 36 | a????????????????? 0xxxxxxxxxxxxxxxxx | |||
| 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 00000000xx00000000 | |||
| 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 0 | |||
| 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 000000xx0 | |||
| 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 220210222020[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 120210222020[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 oodoodoooddd x202102220202 variants possible; use an icon → ?odoodoood?d x20210222020[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 020210222020 | |||
| Caryose | non* | ald | 2 | 1 | ?1d61215m_4-8112011103 | 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 110212110[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?oood 1102121102 variants possible; use an icon → ?odo?oood x10212110 | |||
| 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 000000000000000000000000000 | |||
| 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 00000000xx000000 | |||
| CER | nsu* | lip | 17 | 9 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
| CER | 190 | 190 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| 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 00020 | |||
| Cho | nsu* | 111 | 35 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
| Cho | 310 | 234 | C[N+](C)(C)[CH2][CH2]O odx 000 | |||
| 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 000000xx0 | |||
| CineruloseA | hex* | ket | 2 | 2 | ?ddU1m122013 | 2,3,6-trideoxy-L-glycero-hexos-4-ulose |
| ?-CineruloseAp a-CineruloseAp | 2 1 | 2 1 | [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 oddodd x00010[CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 oddodd 100010 | |||
| 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 ? 0 | |||
| 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 oododd 1102102 variants possible; use an icon → ?od??d 110210[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd x10210[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd 210210 | |||
| 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 00000000000000000000000000 | |||
| 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 0000000000000000 | |||
| 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 010 [CH2](S)[CH](N)[C](=O)O anh 040 | |||
| 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 0000000000 | |||
| 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 010222120 | |||
| 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 oooodoo 21222202 variants possible; use an icon → ?oo??oo 2122220 | |||
| 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 1211220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo 2211220 | |||
| 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 0121220 | |||
| DDmanHep | hep* | ald | 318 | 87 | ?11222h1111112 | D-glycero-D-manno-heptose |
| a-DDmanHepp b-DDmanHepp ?-DDmanHepp ?-DDmanHep? | 1031 22 19 3 | 669 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 2112220[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo 1112220[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo x1122203 variants possible; use an icon → ?oo??oo x112220 | |||
| 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 0112220 | |||
| 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 0000000000 | |||
| 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 | 37 | 7 | ?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 77 46 31 15 5 2 | 298 37 32 16 14 3 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 1022202 variants possible; use an icon → odoodd 304440[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 1011102 variants possible; use an icon → odoodd 404440[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd 201110[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Adoood x022203 variants possible; use an icon → ?do??d x02220 | |||
| Dig3N | hex | ald | 0 | 0 | ?d222m_3*N121113 | 3-amino-2,3,6-trideoxy-ribo-hexose (ristosamine) |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| 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 010122120[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 020122120[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 0x0122120[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 010122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0122120 | |||
| DL3,9dglcNon5N7N-ulosonic | non* | ket | 12 | 7 | 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 | 7 | 7 | [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod 020121120 | |||
| 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 1121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo 2121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodoo x1211203 variants possible; use an icon → ?oo??oo x121120 | |||
| 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 00000000xx000000 | |||
| 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 ?odoodod?d 1202102020[CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odoodod?d 2202102020 | |||
| 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) oooo 02202 variants possible; use an icon → oooo 0440[CH2](O)[C@H](O)[C@H](O)[CH2](O) oooo 0110 | |||
| 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 0220[CH2](O)[C@H](O)[C@H](O)[C](=O)O aooo 01102 variants possible; use an icon → aooo 0440 | |||
| 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 | ?22Uh11102 | 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 00 | |||
| EtN | nsu* | 600 | 284 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
| EtN | 1991 | 1504 | [CH2](N)[CH2](O) on 00 | |||
| Etg | di* | ol | 7 | 4 | hh22 | ethylene glycol |
| Etg | 40 | 33 | [CH2](O)[CH2](O) oo 00 | |||
| Fo | mva* | 269 | 46 | *OC=O | formic acid | |
| Fo | 217 | 162 | [CH](=O)O a 0 | |||
| Fru | hex | ket | 633 | 91 | h?122h201112 | fructose (arabino-hex-2-ulose) |
| b-D-Fruf a-D-Fruf b-D-Frup ?-D-Fru? ?-D-Fruf b-?-Fruf ?-D-Frup | 551 25 9 9 5 1 1 | 354 24 9 9 5 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo 011220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooodo 021220[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooood 0112203 variants possible; use an icon → o?oo?? 0x1220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooodo 0x12202 variants possible; use an icon → oooodo 033440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooood 0x1220 | |||
| Fuc | hex | ald | 1019 | 395 | ?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 | 1616 428 157 74 70 53 44 32 25 22 19 17 5 4 4 2 2 1 1 | 1191 419 131 59 57 43 40 26 25 18 19 15 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 112210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 121120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 2211202 variants possible; use an icon → oooodd 443340[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd 212210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodd x122104 variants possible; use an icon → ?oo??d 443340[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod 2211203 variants possible; use an icon → ?oo??d x122102 variants possible; use an icon → ?oo??d 1122102 variants possible; use an icon → oooodd x433404 variants possible; use an icon → ?oo??d x43340[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod 1211202 variants possible; use an icon → ?oo??d x21120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x211202 variants possible; use an icon → ?oo??d 2122102 variants possible; use an icon → oooodd 3433402 variants possible; use an icon → ?oo??d 2211202 variants possible; use an icon → ooodod 343340 | |||
| 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 x43340 | |||
| 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 221120[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd 1211202 variants possible; use an icon → oonodd x433402 variants possible; use an icon → oonodd 443340[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd 112210[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd x21120[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 2122103 variants possible; use an icon → ?on??d x21120 | |||
| Fuc4N | hex | ald | 60 | 23 | ?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 5 3 3 2 1 | 59 5 3 3 2 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd 221120[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ooondd 112210[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 221120[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd 1211202 variants possible; use an icon → ooondd 343340[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd x21120 | |||
| 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 112210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd 212210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 onoodd x122103 variants possible; use an icon → ?no??d x211202 variants possible; use an icon → ?no??d 221120[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 onodod 212210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd x211203 variants possible; use an icon → ?no??d x12210[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 onodod 112210[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodod 1211202 variants possible; use an icon → onoodd 4433402 variants possible; use an icon → ?no??d 1211202 variants possible; use an icon → onoodd x43340 | |||
| FucN4N | hex | ald | 122 | 62 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
| b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N a-?-Fuc?N4N a-D-Fuc?N4N | 112 103 7 3 1 1 | 95 97 7 3 1 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd 121120[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd 221120[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd 212210[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd 1122102 variants possible; use an icon → ?non?d 443340[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 221120 | |||
| 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 | 13 | 6 | A?d12111m_5*N002111113 | fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) |
| b-Fusp | 6 | 6 | [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O aodondood 020121110 | |||
| Gal | hex | ald | 11133 | 2422 | ?2112h111112 | galactose |
| b-D-Galp a-D-Galp b-D-Galf ?-D-Galp a-D-Galf ?-?-Galp b-D-Gal? ?-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 | 8065 5670 2000 452 183 132 131 131 120 109 107 95 67 55 41 33 29 18 10 8 | 5381 3790 1055 227 144 48 98 126 77 53 52 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 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo x21120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo 2211202 variants possible; use an icon → oooodo x433402 variants possible; use an icon → ?oo??o 1211203 variants possible; use an icon → ?oo??o x211202 variants possible; use an icon → oooodo 3433402 variants possible; use an icon → ooodoo 3433402 variants possible; use an icon → ?oo??o 2211202 variants possible; use an icon → oooodo 4433406 variants possible; use an icon → ?oo??o x43340[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodoo x211204 variants possible; use an icon → ?oo??o 3433404 variants possible; use an icon → ?oo??o 4433402 variants possible; use an icon → ooodoo x43340[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 1122102 variants possible; use an icon → ooodoo 443340[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo x12210 | |||
| 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) oooooo 0211202 variants possible; use an icon → oooooo 043340 | |||
| 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 121120 | |||
| Gal3N | hex | ald | 0 | 0 | ?2112h_3*N111112 | 3-amino-3-deoxygalactose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| Gal3N4N | hex | ald | 0 | 0 | ?2112h_3*N_4*N111112 | 3,4-diamino-3,4-dideoxygalactose |
| no configuration variants are populated | Aonnoo (acyclic), oonndo (pyranose) | |||||
| GalA | hex | ald | 622 | 262 | ?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 | 1364 401 110 75 20 9 7 5 4 2 | 1007 356 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 221120[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 1211202 variants possible; use an icon → ooooda 443340[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda x211202 variants possible; use an icon → ooooda x433402 variants possible; use an icon → ?oo??a 2211202 variants possible; use an icon → ooooda 3433404 variants possible; use an icon → ?oo??a x433403 variants possible; use an icon → ?oo??a x21120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda 212210 | |||
| GalN | hex | ald | 1984 | 734 | ?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 | 1633 1492 68 57 29 20 15 7 6 6 5 3 2 1 1 | 1419 1284 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 221120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo x21120[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O Anoooo 0211203 variants possible; use an icon → ?no??o x21120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodoo 1211202 variants possible; use an icon → onoodo 3433402 variants possible; use an icon → ?no??o 2211206 variants possible; use an icon → ?no??o x433402 variants possible; use an icon → onoodo 4433402 variants possible; use an icon → ?no??o 121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 onodoo 221120[CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O Anoooo 0122102 variants possible; use an icon → onoodo x433404 variants possible; use an icon → ?no??o 343340 | |||
| 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) onoooo 0211202 variants possible; use an icon → onoooo 043340 | |||
| 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 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo x21120 | |||
| 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 112210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda 221120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda 212210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda 1211202 variants possible; use an icon → onnoda 443340 | |||
| GalNA | hex | ald | 358 | 132 | ?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 | 373 70 11 2 2 2 2 | 261 69 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 221120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onooda 112210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda 1211202 variants possible; use an icon → onooda 443340[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 212210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda x211202 variants possible; use an icon → onooda x43340 | |||
| Gc | nsu* | lip | 8 | 3 | *1OCCO*2/3=O02 | glycolic acid (2-hydroxyacetic acid) |
| Gc | 77 | 55 | [CH2](O)[C](=O)O ao 00 | |||
| Geddic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223 | geddic acid (tetratriacontanoic acid) |
| no configuration variants are populated | addddddddddddddddddddddddddddddddd (acyclic) | |||||
| Glc | hex | ald | 19839 | 3529 | ?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 | 23612 9266 606 236 143 111 87 84 70 58 43 28 11 6 4 2 1 | 13774 5088 369 228 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo 0212203 variants possible; use an icon → ?oo??o 0212202 variants possible; use an icon → oooodo 3434406 variants possible; use an icon → ?oo??o x434402 variants possible; use an icon → oooodo 4434404 variants possible; use an icon → ?oo??o 3434402 variants possible; use an icon → oooodo x434402 variants possible; use an icon → ?oo??o 2212202 variants possible; use an icon → ?oo??o 1212204 variants possible; use an icon → ?oo??o 443440[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 112110[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo 221220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo 212110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo x12110 | |||
| Glc-aric | hex | opn | 0 | 0 | A2122A011110 | glucaric acid |
| no configuration variants are populated | aooooa (acyclic) | |||||
| 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) oooooo 0212202 variants possible; use an icon → oooooo 043440 | |||
| 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 nooodo x21220 | |||
| 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 hooodo x21220 | |||
| 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 221220 | |||
| 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 121220 | |||
| 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 221220[CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodn 121220 | |||
| GlcA | hex | ald | 1713 | 755 | ?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 | 2846 702 72 24 13 10 8 5 5 3 2 | 2514 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 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda 221220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda x212202 variants possible; use an icon → ooooda 3434402 variants possible; use an icon → ?oo??a 1212202 variants possible; use an icon → ooooda 4434402 variants possible; use an icon → ooooda x434403 variants possible; use an icon → ?oo??a x212204 variants possible; use an icon → ?oo??a x434404 variants possible; use an icon → ?oo??a 343440[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda 112110 | |||
| GlcN | hex | ald | 9448 | 2320 | ?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 | 8109 4216 433 342 76 54 41 27 20 20 15 10 1 1 | 5829 3702 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo x212203 variants possible; use an icon → ?no??o x212202 variants possible; use an icon → ?no??o 1212202 variants possible; use an icon → ?no??o 2212202 variants possible; use an icon → onoodo 3434404 variants possible; use an icon → ?no??o 3434402 variants possible; use an icon → onoodo x434402 variants possible; use an icon → onoodo 4434406 variants possible; use an icon → ?no??o x434404 variants possible; use an icon → ?no??o 443440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodo 112110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodo 212110 | |||
| 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) onoooo 0212202 variants possible; use an icon → onoooo 043440 | |||
| 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 043440[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O anoooo 021220 | |||
| 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo x212202 variants possible; use an icon → nno??o x212202 variants possible; use an icon → nno??o 1212204 variants possible; use an icon → nno??o x434404 variants possible; use an icon → nno??o 343440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 nnoodo 2212202 variants possible; use an icon → nnoodo x43440 | |||
| 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 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnodo x212203 variants possible; use an icon → ?nn??o x21220 | |||
| GlcN3NA | hex | ald | 176 | 67 | ?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 | 170 9 5 2 1 | 144 9 5 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda 221220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnoda x21220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda 2121102 variants possible; use an icon → onnoda 343440 | |||
| 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 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda 2212202 variants possible; use an icon → ?no??a 2212202 variants possible; use an icon → ?no??a 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda x21220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 2121103 variants possible; use an icon → ?no??a x212204 variants possible; use an icon → ?no??a x43440 | |||
| 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 02000 [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O anddN 04000 | |||
| 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 02000 [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O andda 04000[C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O andda 01000 | |||
| Gly | nsu* | pep | 69 | 34 | Ah_2*N02 | glycine |
| Gly | 140 | 133 | [CH2](N)[C](=O)O an 00 | |||
| Gro | tri | ol | 1128 | 341 | h2h212 | glycerol |
| ?-Gro D-Gro L-Gro S-Gro R-Gro | 1204 320 105 31 13 | 964 277 70 20 12 | [CH2](O)[CH](O)[CH2](O) ooo 040[CH2](O)[C@@H](O)[CH2](O) ooo 020[CH2](O)[C@H](O)[CH2](O) ooo 010[CH2](O)[C@@H](O)[CH2](O) ooo 010[CH2](O)[C@@H](O)[CH2](O) ooo 020 | |||
| 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 040[CH2](O)[C@@H](O)[CH]=O Aoo 020[CH2](O)[C@H](O)[CH]=O Aoo 010 | |||
| 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 040 [CH2](O)[C@@H](O)[C](=O)O aoo 020[CH2](O)[C@H](O)[C](=O)O aoo 010 | |||
| 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 040[CH2](O)[C@@H](N)[CH2](O) ono 020[CH2](O)[C@H](N)[CH2](O) ono 010 | |||
| 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 ooooda 1112103 variants possible; use an icon → ?oo??a x112102 variants possible; use an icon → ?oo??a 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda 211210 | |||
| 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 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda x11210[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 onnoda 122120 | |||
| 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 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda 211210 | |||
| 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 | ??????? xxxxxxx??????? xxxxxxx??????? xxxxxxx??????? xxxxxxx??????? xxxx2xx??????? 2xxx2xx | |||
| HEP | hep* | sug | 8 | 1 | QQQQQQQ | superclass: heptose |
| HEP | 33 | 23 | <ANY> xxxxxxx | |||
| HEX | hex* | sug | 52 | 6 | QQQQQQ | superclass: hexose |
| HEX | 23 | 9 | <ANY> xxxxxx | |||
| 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 | ?????? xxxxxx?????? 2xxx2x?????? xxxx2x?????? xxxxxx?????? xxxxxx | |||
| Hikose4N | und* | ald | 0 | 0 | ?212221122h_4*N11111111112 | 4-deoxy-4amino-D-glycero-D-galacto-D-gluco-undecose (hikosamine) |
| no configuration variants are populated | Aoonooooooo (acyclic), ooondoooooo (pyranose) | |||||
| 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 0200 | |||
| Hx | mva* | alk | 6 | 3 | *OCCCCCC222223 | hexanol |
| Hx | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd 000000 | |||
| Hxo | mva* | lip | 27 | 14 | *OCCCCCC/3=O022223 | hexanoic acid |
| Hxo | 59 | 39 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd 000000 | |||
| iBut | mva* | lip | 2 | 2 | *OCCC/4C/3=O0133 | isobutyric acid |
| iBut | 59 | 38 | [CH3][CH]([CH3])[C](=O)O addd 0000 | |||
| 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 0000000000000 | |||
| 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 000000000000000 | |||
| 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 ooooda 1212104 variants possible; use an icon → ?oo??a x343402 variants possible; use an icon → ooooda 434340[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda 2121202 variants possible; use an icon → ooooda x34340 | |||
| 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 00020 [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O addnn 00040 | |||
| 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 010000 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O andddd 0200002 variants possible; use an icon → andddd 040000 | |||
| INO | nsu* | 8 | 2 | QQQQQQ | superclass: any inositol | |
| INO | 139 | 137 | <ANY> xxxxxx | |||
| 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 0000000000000000 | |||
| iPr | mva* | alk | 1 | 1 | *OCC/3C133 | isopropanol |
| iPr | 3 | 3 | [CH]([CH3])([CH3])O odd 000 | |||
| iVl | mva* | lip | 2 | 1 | *OCCCC/5C/3=O02133 | isovaleric acid |
| iVl | 19 | 19 | [CH3][CH]([CH3])[CH2][C](=O)O adddd 00000 | |||
| 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 0000000000000000 | |||
| 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 020211220[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 0102112202 variants possible; use an icon → a?do??ooo 010211220[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 0x02112203 variants possible; use an icon → a?do??ooo 0x0211220 | |||
| 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 96 13 9 4 1 | 1904 638 203 227 89 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) aodoodoo 020112203 variants possible; use an icon → a?do??oo 0x011220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodoo 0x0112202 variants possible; use an icon → a?do??oo 02011220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodoodoo 010112202 variants possible; use an icon → a?do??oo 01011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) aododooo 0x011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) aododooo 01011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aododooo 02011220 | |||
| 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) aodoodon 020112202 variants possible; use an icon → a?do??on 02011220[CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodon 0x0112203 variants possible; use an icon → a?do??on 0x011220 | |||
| 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 02111220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) aoooodoo 0x1112202 variants possible; use an icon → a?oo??oo 021112203 variants possible; use an icon → a?oo??oo 0x111220 | |||
| Lac | nsu | lip | 144 | 88 | *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 88 63 | 96 87 61 | [CH3][C@@H](O)[C](=O)O aod 020 [CH3][C@H](O)[C](=O)O aod 010[CH3][CH](O)[C](=O)O aod 040 | |||
| 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 000000000000 | |||
| 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 2121210 | |||
| LDmanHep | hep* | ald | 964 | 193 | ?11221h1111112 | L-glycero-D-manno-heptose |
| a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 5803 74 49 32 18 | 2201 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 2112210[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo x1122102 variants possible; use an icon → ?oo??oo 21122103 variants possible; use an icon → ?oo??oo x112210[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo 1112210 | |||
| LDmanHep-ol | hep* | ol | 0 | 0 | h11221h2111112 | L-glycero-D-manno-heptitol |
| no configuration variants are populated | ooooooo (acyclic) | |||||
| Leg | non* | ket | 54 | 27 | 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 020211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211220[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 0102112202 variants possible; use an icon → a?don?nod 0x0211220[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 020211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211220 | |||
| 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 010000 [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O andddd 020000 | |||
| 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 000000000000000000000000 | |||
| 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 00000000xx0xx00000 | |||
| 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 | 1135 | 174 | A | superclass: lipid residue |
| LIP | 1248 | 670 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| 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 1221110 | |||
| 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 010000 [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O andddn 040000 | |||
| 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 21120[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooood 11120[CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood 12210 | |||
| Lyx-ol | pen | ol | 12 | 5 | h112h21112 | lyxitol |
| D-Lyx-ol | 8 | 8 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooo 01120 | |||
| 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 000 | |||
| Man | hex | ald | 20239 | 1844 | ?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 | 18322 3817 723 483 238 175 138 127 47 43 32 29 19 15 10 4 2 2 1 1 1 | 4545 2533 232 283 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 211220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo 1112202 variants possible; use an icon → oooodo 433440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodo x112204 variants possible; use an icon → ?oo??o 4334403 variants possible; use an icon → ?oo??o x112202 variants possible; use an icon → oooodo 3334402 variants possible; use an icon → ?oo??o 2112202 variants possible; use an icon → oooodo x33440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo 1221104 variants possible; use an icon → ?oo??o x334404 variants possible; use an icon → ?oo??o 3334402 variants possible; use an icon → ?oo??o 1112202 variants possible; use an icon → ?oo??o 122110[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooodoo 111220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ooodoo 211220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo 2221103 variants possible; use an icon → ?oo??o x22110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo x221102 variants possible; use an icon → ooodoo 4334402 variants possible; use an icon → ooodoo 333440 | |||
| 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) oooooo 0112202 variants possible; use an icon → oooooo 033440[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooooo 022110 | |||
| 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 011220 | |||
| 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 211220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 nooodo x112202 variants possible; use an icon → nooodo 333440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 nooodo 1112202 variants possible; use an icon → noo??o 111220 | |||
| 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 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ooooda x112203 variants possible; use an icon → ?oo??a x11220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda 2112202 variants possible; use an icon → ?oo??a 111220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooooda x22110 | |||
| ManN | hex | ald | 578 | 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 111220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodo 2112202 variants possible; use an icon → onoodo 333440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onoodo x112202 variants possible; use an icon → onoodo x33440 | |||
| 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 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1 onnoda 211220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda x112202 variants possible; use an icon → onnoda x33440 | |||
| ManNA | hex | ald | 177 | 69 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
| b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 167 4 3 2 2 | 145 3 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onooda x11220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda 2112202 variants possible; use an icon → ?no??a 1112202 variants possible; use an icon → onooda x33440 | |||
| manHep-2-ulo | hep | ket | 0 | 0 | h?1122h2011112 | manno-hept-2-ulose |
| no configuration variants are populated | oxooooo (acyclic), ooooodo (pyranose), oooodoo (furanose) | |||||
| 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 00000000000000000 | |||
| Me | mva* | alk | 1312 | 570 | *OC3 | methanol |
| Me | 6335 | 3564 | [CH3]O o 0 | |||
| 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 0000000000000000000000000000 | |||
| 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 0200010 | |||
| 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 onxododad 1212200103 variants possible; use an icon → ?nx??odad x21220010[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 onxododad x21220010[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 onxododad 2212200102 variants possible; use an icon → ?nx??odad 121220010[CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O Anxooodad 0212200102 variants possible; use an icon → ?nx??odad 221220010 | |||
| 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 0xx00000000000000000000000000000 | |||
| myoIno | nsu* | ino | 297 | 116 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] |
| myoIno | 506 | 503 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo 111212 | |||
| 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 00000000000000 | |||
| 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 0000000000000000 | |||
| 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 | 445 | 122 | 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? | 660 13 9 7 4 1 | 495 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 020211220[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 0x0211220[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 020211220[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 0102112202 variants possible; use an icon → a?don?ooo 0x0211220[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 010211220 | |||
| NH2 | mva* | 120 | 62 | *N | ammonia | |
| NH2 | 281 | 185 | [1NH3] n 0 | |||
| 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 000000000 | |||
| NON | non* | sug | 0 | 0 | QQQQQQQQQ | superclass: nonose |
| no configuration variants are populated | ||||||
| Non | non | sug | 0 | 0 | alias: nonose | |
| no configuration variants are populated | ????????? (acyclic), ????????? (pyranose), ????????? (furanose) | |||||
| nucA | nsu* | 50 | 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 1222000000 | |||
| 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 122200000 | |||
| 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 1022000000 | |||
| 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 1022000000 | |||
| 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 1022000000 | |||
| 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 102200000 | |||
| 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 1222000000 | |||
| 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 1222000000 | |||
| 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 122200000 | |||
| 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 00000000 | |||
| Oco | mva* | lip | 51 | 16 | *OCCCCCCCC/3=O02222223 | octanoic acid |
| Oco | 64 | 47 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd 00000000 | |||
| 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 00000000xx00000000 | |||
| Oli | hex | ald | 14 | 10 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
| b-D-Olip b-?-Olip a-L-Olip a-D-Olip ?-D-Oli? a-?-Olip ?-D-Olip | 314 39 20 11 2 1 1 | 211 22 19 11 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 1012202 variants possible; use an icon → odoodd 303440[CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 102110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd 2012203 variants possible; use an icon → ?do??d x012202 variants possible; use an icon → odoodd 403440[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 odoodd x01220 | |||
| 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 01000 [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O anddn 02000 | |||
| 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 00000000 | |||
| P | nsu* | 4917 | 1327 | *OPO*/3O/3=O | phosphoric acid | |
| P | 10159 | 5491 | [1P](O)(O)(O)=O a 0 | |||
| 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 0000000000000000 | |||
| 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 220220[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod 120220[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1 oododd 120220[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 ooddod 2202202 variants possible; use an icon → ?od??d x202202 variants possible; use an icon → ?od??d 220220[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 oododd x20220 | |||
| PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
| no configuration variants are populated | ||||||
| Pen | pen | sug | 0 | 0 | alias: pentose | |
| no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
| Phe | nsu | pep | 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 020000000 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDDDD 040000000[CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDDDD 010000000 | |||
| 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 000000 | |||
| 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> 011200000000000000000000000000 | |||
| 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 011200000000000000 | |||
| 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 01120000000000000000 | |||
| 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* | 45 | 12 | *OCCC/3=O023 | propanoic acid | |
| Pp | 67 | 36 | [CH3][CH2][C](=O)O add 000 | |||
| Pr | mva* | alk | 8 | 6 | *OCCC223 | propanol |
| Pr | 57 | 57 | [CH3][CH2][CH2]O odd 000 | |||
| 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 01000 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O) anddx 04000 | |||
| 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 | 134 | 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? b-Pse? a-Pse? ?-Psep | 94 58 15 8 8 8 | 90 57 15 6 6 8 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 0102211102 variants possible; use an icon → a?don?nod 0x0221110[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 020221110[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 010221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0221110 | |||
| Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
| Pyr | nsu | 451 | 231 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
| ?-Pyr S-Pyr R-Pyr | 266 170 160 | 232 162 147 | [CH3][C](O)(O)[C](=O)O aAd 040 [CH3][C](O)(O)[C](=O)O aAd 010[CH3][C](O)(O)[C](=O)O aAd 020 | |||
| Quercetin | nsu* | 81 | 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 0000000000000000 | |||
| 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 121220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd 1121103 variants possible; use an icon → ?oo??d x21220[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd 2121102 variants possible; use an icon → ?oo??d 121220[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x21220 | |||
| 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 121220 | |||
| 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 121220[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 2121102 variants possible; use an icon → ?on??d 1212202 variants possible; use an icon → oonodd 3434403 variants possible; use an icon → ?on??d x21220[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd 1121102 variants possible; use an icon → oonodd 443440 | |||
| 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 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd 221220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon?d 1212202 variants possible; use an icon → ooondd 3434402 variants possible; use an icon → ooondd x43440[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 2212202 variants possible; use an icon → ?oon?d x21220 | |||
| QuiN | hex | ald | 217 | 125 | ?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 | 249 120 105 9 9 6 2 2 | 245 85 97 9 7 6 2 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd 112110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd 212110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd x212203 variants possible; use an icon → ?no??d x212202 variants possible; use an icon → onoodd x434402 variants possible; use an icon → onoodd 343440 | |||
| 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 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1 nnondd 221220 | |||
| QuiN4N | hex | ald | 256 | 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 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd 2212202 variants possible; use an icon → ?non?d x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 2212202 variants possible; use an icon → onondd 443440 | |||
| 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 021220 | |||
| Rha | hex | ald | 4763 | 1128 | ?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? | 9303 661 520 161 134 128 115 81 33 19 17 4 3 3 3 3 2 1 1 | 5676 283 462 64 85 107 68 81 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 122110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd 211220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 2221102 variants possible; use an icon → oooodd x33440[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x22110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd 1112202 variants possible; use an icon → oooodd 4334403 variants possible; use an icon → ?oo??d x221102 variants possible; use an icon → ?oo??d 1221102 variants possible; use an icon → oooodd 3334406 variants possible; use an icon → ?oo??d x334402 variants possible; use an icon → ?oo??d 2221104 variants possible; use an icon → ?oo??d 4334404 variants possible; use an icon → ?oo??d 3334403 variants possible; use an icon → ?oo??d x11220[CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O Aooood 022110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodd x11220[CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodod 2221102 variants possible; use an icon → ?oo??d 211220 | |||
| 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) oooood 0221102 variants possible; use an icon → oooood 033440[CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooood 011220 | |||
| 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 111220 | |||
| 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 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1 ooondd 111220[CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 ooondd 122110[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ?oon?d 2112202 variants possible; use an icon → ooondd 433440 | |||
| 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 | 9 3 2 1 | 9 3 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd 122110[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd 222110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodd 2112203 variants possible; use an icon → ?no??d x22110 | |||
| 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 222110[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 onnodd x22110[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnodd 111220 | |||
| 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 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 onondd 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1 onondd 111220 | |||
| Rho | hex* | ald | 14 | 10 | ?dd21m122113 | 2,3,6-trideoxy-L-threo-hexose (rhodinose) |
| a-Rhop b-Rhop | 48 2 | 33 2 | [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd 100210[CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1 oddodd 200210 | |||
| 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 10221000[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1 odnodddd x0112000[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1 odnodddd 20112000 | |||
| Rib | pen | ald | 268 | 135 | ?222h11112 | ribose |
| b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribf | 290 64 44 5 5 4 2 1 1 | 235 61 42 5 5 4 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo 12220[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodo 22220[CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood 122203 variants possible; use an icon → ?oo?? x22202 variants possible; use an icon → ooodo 444402 variants possible; use an icon → ooodo 344402 variants possible; use an icon → ooood 344402 variants possible; use an icon → ooodo x4440[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ooodo x2220 | |||
| Rib-ol | pen | ol | 288 | 133 | h222h21112 | ribitol |
| D-Rib-ol ?-Rib-ol | 282 149 | 240 127 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ooooo 022202 variants possible; use an icon → ooooo 04440 | |||
| 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 22220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 oooda x2220 | |||
| 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 022000 | |||
| 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 02020 | |||
| 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 121120 | |||
| 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 oooodx 2212202 variants possible; use an icon → ?oo??x 221220[CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx 121220 | |||
| S | nsu* | 345 | 52 | *OSO*/3=O/3=O | sulfuric acid | |
| S | 568 | 317 | [1S](O)(O)(=O)=O a 0 | |||
| 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 | 78 71 8 | 60 63 6 | [CH2](O)[C@H](N)[C](=O)O ano 010 [CH2](O)[CH](N)[C](=O)O ano 040[CH2](O)[C@@H](N)[C](=O)O ano 020 | |||
| 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 011210[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O) oooood 012120 | |||
| 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> 012xx0000000000000000000000000 | |||
| SPH | nsu* | lip | 5 | 3 | @SPHINGOID | superclass: sphyngoid |
| SPH | 5 | 5 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| 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 012xx00000000000 | |||
| 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 012xx0000000000000 | |||
| 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> 012xx00xxxx0000000000000000000 | |||
| 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 0xxxx00xx000000000 | |||
| Spht | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 | any 4E,8E,10E-sphingatrienine |
| Spht | 5 | 5 | <ANY> 012xx00xxxx0000000000000000000 | |||
| 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 012xx00xx000000000 | |||
| 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 012xx00xx0000000000 | |||
| 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 010000020 | |||
| 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 01020 | |||
| 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 012000000000000000 | |||
| 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 001010 | |||
| 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 000000000000000000 | |||
| 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 | * | 2831 | 1341 | @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 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid 2-methylbut-3-en-2-ol 3,5-dihydroxydecanoic 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 naringenin 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 isopimara-7,15-diene-2α,3β,19-triol propanolamine luteolin mycosporine 4-methylumbelliferone, hymecromone daidzein emodin isopimara-7,15-diene-3β,19-diol O-antigen (ID 11994) OPS linker ergosterol (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (R)-3-aminobutyric acid genistein kijanolide (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 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 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 2-sulfomalonic acid 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-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-2,7-dimethyl-4H-chromen-4-one 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 8-amino-1-octanol 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 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-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 xanthone 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 34 32 29 28 26 25 19 19 19 18 17 17 16 15 15 15 15 15 14 14 14 14 14 14 13 13 12 12 12 12 12 12 11 10 10 10 10 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 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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{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 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 O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13 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 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3({19}CO)C)O)C3CC=C2C1)C=C 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@](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 C[C@H](CC(=O){1}O)N SMILES C{3}[C@@H](N)C{1}C(O)=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=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 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[H][C@]12C(C{5}[C@H](O)C2)=C{1}[C@](O)([C@@H](CCCCCCC)/C=C\C(C)=C/[C@@]31[H])C3=O SMILES CCCCCCCC{7}C(O)CCCCCC SMILES C/C(C)=C\CC/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C SMILES C/C({61}C(O)=O)=C\CC/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C SMILES C/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C SMILES C=C(C)[C@@H]3CC/C1=C(CC[C@]2(C)[C@@H]([C@@H](CC/C=C(C)/C){21}C(=O)O)CC[C@@]12C)\[C@@]3(C)CC{3}C(=O)O SMILES O=C(C1=CC2=C(C(C(C3=CNC4=C3C=CC=C4)=O)=N1)NC5=C2C=CC=C5){3}O SMILES CC1={8}C(O)C(C=NC=C2)=C2C=C1OC SMILES C[C@@H]2Cc1c(O){6}c(O)cc(O)c1C(=O)O2 SMILES OC(O)[C@H]1O[C@H](O)[C@H](O){1}[C@@H](O)[C@H]1O SMILES O=C1CC{4}[C@@H](O)c2cccc(O)c12 SMILES CC[C@@H]({20}[C@@H](CCCCCCC/C=C/C=C/CCC1=C(CC2={51}C(C=C(OC2=O)C)O){3}C(O)=C{1}C(O)=C1)O)C SMILES C/C(C)=C\C\C=C(C)\C3CC[C@@]4(C)C2C{6}[C@H](O)C1C(CC{3}[C@H](O)[C@]1(C)C)C2C{12}[C@@H](O)C34 SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)(C)c1oc(=O){3}c{4}c(O)c1)C)O SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC{14}[C@]4(O)[C@@H]3CCC2=C1 SMILES COC1=CC([C@H]2OC3=CC([C@@H]4OC5=C{7}C(O)=C{5}C(O)=C5C({3}[C@H]4O)=O)=CC=C3O[C@@H]2{59}CO)=CC={104}C1O SMILES COC1=CC([C@@H]2OC3=CC([C@@H]4OC5=C{7}C(O)=C{5}C(O)=C5C({3}[C@H]4O)=O)=CC=C3O[C@H]2{59}CO)=CC={104}C1O SMILES C/C(C{11}CO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O SMILES CC1COC({2}C(O)CO)O1 SMILES CC3(C)O[C@H]2OC({1}CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3 SMILES CCC(CC(/C=C({11}[C@H](O)[C@H](/C=C([C@@H](O)[C@H](/C=C([C@H](O)[C@H](/C=C({1}C(O)=O)\C)C)\C)C)\C)C)\C)C)C SMILES C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\{19}[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 SMILES C[C@H]1CC[C@@H]({11}[C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3 SMILES O1C(CO)COC1{2}C(O)CO SMILES O=C1C(O)=C(C({1}C)O1)O SMILES O[C@@]1(C(O)=O)C[C@@H](O){4}[C@@H](O)[C@@H](O)C1 SMILES O{2}C1(C(C)=O)C={3}CCO1 SMILES O{3}C1=CC(/C=C/{9}C(O)=O)=CC(OC)=C1 SMILES O{7}[C@H]1C[C@@](C)(O)[C@H]({16}C(O)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12 SMILES CC1CC[C@@]6(NC1)OC5CC4C3C/C=C\2C{6}[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3/C(C4=O)=C(C)\C SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3/C(C4=O)=C\CC SMILES CCCCCCCCC/C=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CC[C@H](CC[C@@H](C)[C@H]3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C SMILES C[C@]12CC[C@H]3[C@@H](CC{5}[C@@]4(O)[C@]3(C=O)CC{3}[C@H](O)C4){14}[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O SMILES O=C1C(C(/C=C/C(C)=C/[C@H](C)CC)=O)=C(O)C(C2=CC=C(O)C=C2)=CN1{1}O SMILES CC(C1={2}C(O)N=C(C(C2=CC={54}C(O)C=C2)=O)C(OC)=N1)C SMILES CC(C1=CC(Br)={1}C(C(Br)=C1)O)(C2=CC(Br)={51}C(C(Br)=C2)O)C SMILES O{1}CCCCCCCCCCCCC{14}CO SMILES COc1c{8}c(O)c2c(O)c3c(cc2c1)C{3}[C@](C)(O)CC3=O SMILES C[C@@]12CCC[C@](C)({19}C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3 SMILES CC(C1=CC={1}C(C(Br)=C1)O)(C2=CC(Br)={51}C(C(Br)=C2)O)C SMILES C/C2=C/[C@H]1O[C@@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2 SMILES C/C2=C/[C@H]1O[C@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2 SMILES O{15}CC1=CC[C@]2(CC1)[C@@H](C(C)C){2}[C@@H](O)C[C@H]2C SMILES CC(CC{10}C(O){11}C(C)(O)C)[C@]1([H])CC[C@H]({14}CO)C=C1 SMILES O={13}C([C@]12[C@]3({17}CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H]){11}[C@@H](O)[C@@]52[C@@H](C)C5)O SMILES O=C1C2=C(C(C3=C({9}C=CC=C31)O)=O)C=C[C@@](O)({12}[C@@]24O)C[C@](C)(CC4=O)O SMILES O=C1C[C@](C)(O)C[C@]2(O){12}[C@@]1(O)C(C(C3=CC={9}CC(O)=C3C4=O)=O)=C4[C@H](O)C2 SMILES COC1=CC({7}C(O)=O)=CC={4}C1O SMILES C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(={4}C3O)C(=O)C5=C(C4=O)C={6}C(C={8}C5O)O SMILES O=C/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1 SMILES O=C1C2=C(OC3={4}C({3}C(O)=C{1}C(O)=C31)O)C=CC=C2 SMILES CC1=CC2=C(C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O)C(O)=C1 SMILES O{8}C1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O SMILES C{11}[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C){3}[C@H](O)C[C@]21[H])(O){12}CO SMILES C{11}[C@@]([C@H](CC{10}[C@]1(O)C)C[C@@]2([H]){4}[C@](C)(O)CC[C@]21[H])(O){12}CO SMILES C[C@H](C(C)C){23}[C@H](O){22}[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C{6}[C@H](O){5}[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES C[C@H]({25}C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C({6}[C@@H](O){5}[C@@]4(O)C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)c1oc(=O){3}c{4}c(O)c1)C)O SMILES OC1=CC({11}CO)=CC2=C1C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O | ||||
| Suc | nsu* | 110 | 28 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
| Suc | 96 | 79 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda 0000 | |||
| SUG | * | sug | 147 | 62 | superclass: any monosaccharide | |
| SUG | 203 | 118 | <ANY> xxxxxxxxxx | |||
| Sug | sug | 164 | 85 | alias: any monosaccharide | ||
| 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 2,3,6-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 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 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 < untitled 1 > < untitled 2 > β-D-5-methylgalacturonic acid | 17 14 10 10 8 6 6 6 6 6 5 5 4 4 3 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 | 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 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{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 O{1}C(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)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 | ||||
| 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 021120[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O) aooood 011120 | |||
| 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 122210[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo 2111202 variants possible; use an icon → oooodo 433340 | |||
| 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 0120 2 variants possible; use an icon → anod 0430 | |||
| Thre | tet | ald | 0 | 0 | ?12h1112 | threose |
| no configuration variants are populated | Aooo (acyclic), oood (furanose) | |||||
| Thre-aric | tet | opn | 0 | 0 | A12A0110 | tartaric (threaric) acid |
| no configuration variants are populated | aooa (acyclic) | |||||
| 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) oooo 01202 variants possible; use an icon → oooo 0340[CH2](O)[C@H](O)[C@@H](O)[CH2](O) oooo 0210 | |||
| 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 0340[CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) aooo 0210[CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) aooo 0120 | |||
| 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 040000000 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDODD 020000000[CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDODD 010000000 | |||
| 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 210220[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd x102202 variants possible; use an icon → ?od??d x10220[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd 110220 | |||
| 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 00000000000 | |||
| Und | mva* | alk | 12 | 8 | *OCCCCCCCCCCC22222222223 | undecanol |
| Und | 21 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd 00000000000 | |||
| 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 0000000000xx000000 | |||
| 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 01000 [CH3][CH]([CH3])[CH](N)[C](=O)O anddd 04000 | |||
| Vl | mva* | lip | 3 | 3 | *OCCCCC/3=O02223 | valeric acid |
| Vl | 7 | 7 | [CH3][CH2][CH2][CH2][C](=O)O adddd 00000 | |||
| 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 01120[CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O ooood 02120[CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O ooood 022102 variants possible; use an icon → o?oo? 0x2102 variants possible; use an icon → ooood 03340[CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ooood 0x120[CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O o?oo? 012102 variants possible; use an icon → o?oo? 0x120 | |||
| Xyl | pen | ald | 889 | 215 | ?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 | 3179 656 146 127 73 52 42 32 18 12 9 6 4 3 3 2 1 | 2071 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 12120[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 221202 variants possible; use an icon → ooood 34340[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood x2120[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 212103 variants possible; use an icon → ?oo?? x21202 variants possible; use an icon → ?oo?? 121202 variants possible; use an icon → ooood x43404 variants possible; use an icon → ?oo?? 343406 variants possible; use an icon → ?oo?? x43402 variants possible; use an icon → ooood 44340[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo 12120[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood x1210[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 221202 variants possible; use an icon → ?oo?? 21210[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood 11210[CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aoooo x2120 | |||
| 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) ooooo 021202 variants possible; use an icon → ooooo 04340 | |||
| Xyl5S | pen | ald | 26 | 3 | ?212h_5*S11112 | 5-thio-5-deoxyxylose |
| a-D-Xylf5S | 3 | 3 | [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodh 22120 | |||
| 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 01210 | |||
| xylHex-3-ulo | hex | ald | 0 | 0 | ?2U12h110112 | xylo-hexos-3-ulose |
| no configuration variants are populated | Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose) | |||||
| 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 22012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod 12012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odx?dod 22012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odx?dod 12012010 | |||
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
Stereocode is a per-atom stereo configuration of each residue form, each character corresponding to a carbon position, as numbered in the structural formula. Possible characters are:
- 0 = achiral sp3 carbon or aromatic sp2 carbon
- 1 = l-carbon (pointing left in Fisher projection; in non-sugars, most often S-atom is l)
- 2 = d-carbon (pointing right in Fisher projection; in non-sugars, most often R-atom is d)
- 3 = replaces 1 when absolute configuration is unknown and a stereocode is given for a D-form
- 4 = replaces 2 when absolute configuration is unknown and a stereocode is given for a D-form
- x = any configuration is possible (including 0,1,2) or aliphatic sp2 carbon
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 29 29 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][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 278 142 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 156 152 adod 1 [CH3][C@@H](O)[CH2][C](=O)O
-> S-3HOBut 113 103 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 237 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 1533 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 17 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 11 5 111113 1 ?1222m_2*N 2-amino-2,6-dideoxyaltrose
-> a-L-6dAltpN 4 4 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* 17263 3228 03 1 *OCC/3=O acetic acid
-> Ac 24815 11487 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)
Aculose hex ket 1 1 111013 1 ?eEU2m 2,3,6-trideoxy-glycero-hex-2-enos-4-ulose
-> a-L-Aculosep 4 4 oDDxdd 1 [CH3][C@H](O1)[C](=O)/[CH]=[CH][C@H](O)1
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
All3N hex ald 0 0 111112 1 ?2222h_3*N 3-amino-3-deoxyallose
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 55 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* 116 66 13 1 *OCC/3=N acetimidic acid (HO-C(=NH)-CH3)
-> Am 234 218 ad 1 [CH3][C](=N)O
Ami hex ald 1 1 122113 1 ?dd22m 2,3,6-trideoxy-erythro-hexose (amicetose, default: D)
-> a-L-Amip 7 6 oddodd 1 [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1
-> b-D-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 3147 126 11112 1 ?122h arabinose
-> a-L-Arap 1168 1078 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
-> 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
-> a-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
Ara-ol pen ol 60 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
AraN3N4N pen ald 6 2 11112 1 ?122h_2*N_3*N_4*N 2,3,4-triamino-2,3,4-trideoxyarabinose
-> b-L-ArapN3N4N 4 4 onnnd 1 [CH2](O1)[C@H](N)[C@H](N)[C@@H](N)[C@@H](O)1
araHex-3-ulo hex ald 0 0 110112 1 ?1U22h arabino-hexos-3-ulose
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
Axe3CMe hep* ald 0 0 1201133 1 ?d121m_3*C 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose)
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
Bradyrhizose dec* ald 3 2 1110121013 1 ?2112d212m_4-9_8*C 4,9-cyclo-6-deoxy-8C-methyl-D-xylo-D-galacto-nonose (bradyrhizose)
-> a-Bradyrhizosep 3 2 ooooddoood 1 [C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O1)[C@]2(O)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-Bradyrhizose? 1 1 ?oo??doood 2 [C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O1)[C@]2(O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O)[C@]2(O1)[C@H](O)[C@@H](O)[C@@H](O)1
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 25 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 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* 111 35 22? 1 *OCCNC/5C/5C choline (2-(trimethylammonio)ethanol)
-> Cho 310 234 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
CineruloseA hex* ket 2 2 122013 1 ?ddU1m 2,3,6-trideoxy-L-glycero-hexos-4-ulose
-> ?-CineruloseAp 2 2 oddodd 1 [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1
-> a-CineruloseAp 1 1 oddodd 1 [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1
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 1031 669 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 37 7 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 77 37 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
Dig3N hex ald 0 0 121113 1 ?d222m_3*N 3-amino-2,3,6-trideoxy-ribo-hexose (ristosamine)
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 12 7 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 7 7 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 ?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
-> 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 ?22Uh 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* 600 284 22 1 *1OCCN*2 2-aminoethanol (ethanolamine)
-> EtN 1991 1504 on 1 [CH2](N)[CH2](O)
Etg di* ol 7 4 22 1 hh ethylene glycol
-> Etg 40 33 oo 1 [CH2](O)[CH2](O)
Fo mva* 269 46 0 1 *OC=O formic acid
-> Fo 217 162 a 1 [CH](=O)O
Fru hex ket 633 91 201112 2 h?122h fructose (arabino-hex-2-ulose)
-> b-D-Fruf 551 354 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 1019 395 111113 1 ?2112m 6-deoxygalactose (fucose)
-> a-L-Fucp 1616 1191 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1
-> b-D-Fucp 428 419 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Fucp 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 70 57 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1
-> ?-L-Fucp 53 43 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? 17 15 ?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 60 23 111113 1 ?2112m_4*N 4-amino-4,6-dideoxygalactose (thomosamine if D)
-> a-D-Fucp4N 62 59 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1
-> a-L-Fucp4N 5 5 ooondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1
-> 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 122 62 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose
-> b-D-FucpN4N 112 95 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-FucpN4N 103 97 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
-> a-?-Fuc?N4N 1 1 ?non?d 2 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1
-> a-D-Fuc?N4N 1 1 ?non?d 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 13 6 002111113 2 A?d12111m_5*N fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic)
-> b-Fusp 6 6 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 11133 2422 111112 1 ?2112h galactose
-> b-D-Galp 8065 5381 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Galp 5670 3790 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-Galf 2000 1055 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1
-> ?-D-Galp 452 227 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
-> ?-?-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? 131 98 ?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
-> ?-D-Gal? 131 126 ?oo??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O
-> 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? 107 52 ?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
Gal3N4N hex ald 0 0 111112 1 ?2112h_3*N_4*N 3,4-diamino-3,4-dideoxygalactose
GalA hex ald 622 262 111110 1 ?2112A galacturonic acid
-> a-D-GalpA 1364 1007 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> b-D-GalpA 401 356 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 1984 734 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose
-> a-D-GalpN 1633 1419 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> b-D-GalpN 1492 1284 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 358 132 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid
-> a-D-GalpNA 373 261 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1
-> a-L-GalpNA 70 69 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1
-> b-D-GalpNA 11 11 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> 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 8 3 02 1 *1OCCO*2/3=O glycolic acid (2-hydroxyacetic acid)
-> Gc 77 55 ao 1 [CH2](O)[C](=O)O
Geddic mva* lip 0 0 0222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O geddic acid (tetratriacontanoic acid)
Glc hex ald 19839 3529 111112 1 ?2122h glucose
-> b-D-Glcp 23612 13774 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-Glcp 9266 5088 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
-> ?-D-Glcp 606 369 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-aric hex opn 0 0 011110 1 A2122A glucaric acid
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 1713 755 111110 1 ?2122A glucuronic acid
-> b-D-GlcpA 2846 2514 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1
-> a-D-GlcpA 702 654 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 9448 2320 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose
-> b-D-GlcpN 8109 5829 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-D-GlcpN 4216 3702 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 176 67 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid
-> b-D-GlcpN3NA 170 144 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 1128 341 212 1 h2h glycerol
-> ?-Gro 1204 964 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
Hikose4N und* ald 0 0 11111111112 1 ?212221122h_4*N 4-deoxy-4amino-D-glycero-D-galacto-D-gluco-undecose (hikosamine)
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 96 89 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 144 88 013 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 88 87 aod 1 [CH3][C@H](O)[C](=O)O
-> ?-Lac 63 61 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 5803 2201 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 27 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 1135 174 1 A superclass: lipid residue
-> LIP 1248 670 <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 12 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 20239 1844 111112 1 ?1122h mannose
-> a-D-Manp 18322 4545 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1
-> b-D-Manp 3817 2533 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 483 283 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 578 136 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 177 69 111110 1 ?1122A_2*N 2-amino-2-deoxymannuronic acid
-> b-D-ManpNA 167 145 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
manHep-2-ulo hep ket 0 0 2011112 2 h?1122h manno-hept-2-ulose
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 1312 570 3 1 *OC methanol
-> Me 6335 3564 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 297 116 111111 1 111212 myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
-> myoIno 506 503 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 445 122 002111112 2 A?d21122h_5*N neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
-> a-Neup 660 495 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* 120 62 0 1 *N ammonia
-> NH2 281 185 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 QQQQQQQQQ superclass: nonose
Non non sug 0 0 1,2 alias: nonose
nucA nsu* 50 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 314 211 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1
-> b-?-Olip 39 22 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@H](O)1
-> a-L-Olip 20 19 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1
-> a-D-Olip 11 11 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1
-> ?-D-Oli? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O
-> a-?-Olip 1 1 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1
-> ?-D-Olip 1 1 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1
Orn nsu pep 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* 4917 1327 0 0 *OPO*/3O/3=O phosphoric acid
-> P 10159 5491 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 QQQQQ superclass: pentose
Pen pen sug 0 0 1,2 alias: 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* 45 12 023 1 *OCCC/3=O propanoic acid
-> Pp 67 36 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 134 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)
-> b-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)
-> 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)
-> ?-Psep 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)
Psyllic mva* lip 0 0 022222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O psyllic acid (tritriacontanoic acid)
Pyr nsu 451 231 003 2 *OC^XO*/3CO/6=O/3C pyruvic acetal (2-oxopropanoic acid acetal)
-> ?-Pyr 266 232 aAd 1 [CH3][C](O)(O)[C](=O)O
-> S-Pyr 170 162 aAd 1 [CH3][C](O)(O)[C](=O)O
-> R-Pyr 160 147 aAd 1 [CH3][C](O)(O)[C](=O)O
Quercetin nsu* 81 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 217 125 111113 1 ?2122m_2*N 2-amino-2,6-dideoxyglucose
-> b-D-QuipN 249 245 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1
-> a-L-QuipN 120 85 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 256 104 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 4763 1128 111113 1 ?1122m 6-deoxymannose (rhamnose)
-> a-L-Rhap 9303 5676 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 520 462 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 134 85 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? 81 81 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> a-L-Rha? 33 32 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1
-> b-?-Rhap 19 15 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1
-> ?-?-Rha? 17 14 ?oo??d 6 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O
-> b-L-Rha? 4 4 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1
-> 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 9 9 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 48 33 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 268 135 11112 1 ?222h ribose
-> b-D-Ribf 290 235 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 288 133 21112 1 h222h ribitol
-> D-Rib-ol 282 240 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* 345 52 0 0 *OSO*/3=O/3=O sulfuric acid
-> S 568 317 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 78 60 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 * 2831 1341 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) 34 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
-> 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (atypical) 29 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
-> 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
-> 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
-> naringenin (atypical) 15 1 O=C1CC(C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13
-> 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
-> isopimara-7,15-diene-2α,3β,19-triol (atypical) 14 1 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3(CO)C)O)C3CC=C2C1)C=C
-> 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-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
-> (R)-3-aminobutyric acid (atypical) 10 2 C[C@H](CC(=O)O)N ; C[C@@H](N)CC(O)=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
-> (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
-> 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid (atypical) 3 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
-> 3,7β-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
-> 2-sulfomalonic acid (atypical) 2 1 O=C(O)C(OS(=O)(O)=O)C(O)=O
-> 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-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-2,7-dimethyl-4H-chromen-4-one (atypical) 2 1 O=C(C=C(C)O1)C2=C1C(O)=C(C)C(O)=C2O
-> 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
-> 8-amino-1-octanol (atypical) 2 1 OCCCCCCCCN
-> 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
-> 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-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
-> xanthone (atypical) 1 1 O=C1C2=C(OC3=C(C(O)=CC(O)=C31)O)C=CC=C2
-> xanthorin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C(O)=C1
-> xylaphenoside A aglycon (atypical) 1 1 OC1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O
-> xylarioxide B aglycon (atypical) 1 1 C[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C)[C@H](O)C[C@]21[H])(O)CO
-> xylarioxide D aglycon (atypical) 1 1 C[C@@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@](C)(O)CC[C@]21[H])(O)CO
-> xylarioxide E aglycon (atypical) 1 1 C[C@H](C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> xylarioxide F aglycon (atypical) 1 1 C[C@H](C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C([C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
-> 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 96 79 adda 1 [C](=O)(O)[CH2][CH2][C](=O)(O)
SUG * sug 147 62 1 superclass: any monosaccharide
-> SUG 203 118 <ANY> 1
Sug sug 164 85 1,2 alias: any monosaccharide
-> 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
-> 2,3,6-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
-> 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
-> 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
-> < 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
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-aric tet opn 0 0 0110 1 A12A tartaric (threaric) acid
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 889 215 11112 1 ?212h xylose
-> b-D-Xylp 3179 2071 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)
Xyl5S pen ald 26 3 11112 1 ?212h_5*S 5-thio-5-deoxyxylose
-> a-D-Xylf5S 3 3 ooodh 1 [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1
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-3-ulo hex ald 0 0 110112 1 ?2U12h xylo-hexos-3-ulose
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