The table lists residues present in the database and their occurencies.
Click to view occurencies and atomic patterns for different forms of each residue.
Column explanations are below the table.
To view a list of supported residue and superclass names (including those not present in the database) click here: Residue subdatabase dump
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Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types | Description |
---|---|---|---|---|---|---|
1,2,6daraHex | hex | ald | 0 | 0 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
no configuration variants are populated | ddoodd (pyranose), ddodod (furanose) | |||||
1,3dgroTet-ol | tet | ol | 0 | 0 | m2dh3122 | 1,3-dideoxy-glycero-tetritol |
no configuration variants are populated | dodo (acyclic) | |||||
1,4dxylHex | hex | ald | 15 | 7 | d21d2h211212 | 1,4-dideoxy-xylo-hexose |
b-D-1,4dxylHexp ?-D-1,4dxylHexp | 26 4 | 26 4 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 dooddo [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 dooddo | |||
1,6anhGlc | hex | ald | 0 | 0 | ?2122h_1-6211112 | 1,6-anhydroglucose |
no configuration variants are populated | xooodx (pyranose), xoodox (furanose) | |||||
1,6anhGlcN | hex | ald | 0 | 0 | ?2122h_1-6_2*N211112 | 2-amino-1,6-anhydro-2-deoxyglucose |
no configuration variants are populated | xnoodx (pyranose), xnodox (furanose) | |||||
1,6anhMur | non* | ald | 1 | 1 | ?2122h_1-6_2*N_3*OC^RCO/4=O/3C111112103 | 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) |
?-1,6anhMurp ?-1,6anhMur? b-1,6anhMurp | 3 3 1 | 3 3 1 | [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 dnxodddad 2 variants possible; use an icon → dnx??ddad [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21 dnxodddad | |||
1,6dGul | hex | ald | 1 | 1 | d2212m211113 | 1,6-dideoxygulose |
?-D-1,6dGulp b-D-1,6dGulp | 2 1 | 2 1 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd | |||
10b1C19 | mva | lip | 3 | 3 | *OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233 | tuberculostearic acid (10-methyl-octadecanoic acid) |
?-10b1C19 R-10b1C19 S-10b1C19 | 12 1 1 | 11 1 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd | |||
11HOLau | nsu | lip | 14 | 7 | *1OCCCCCCCCCCC^XC/5O*3/3=O022222222213 | 11-hydroxy-dodecanoic acid |
?-11HOLau | 8 | 8 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddod | |||
13HOBeh | nsu | lip | 8 | 5 | *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O0222222222221222222223 | 13-hydroxy-docosanoic acid |
?-13HOBeh S-13HOBeh | 8 4 | 8 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd | |||
15,16HOPam | nsu | lip | 8 | 5 | *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O0222222222222212 | 15,16-dihydroxy-hexadecanoic acid |
?-15,16HOPam | 19 | 19 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddoo | |||
15HOPam | nsu | lip | 5 | 3 | *1OCCCCCCCCCCCCCCCC/17O*15/3=O0222222222222213 | 15-hydroxy-hexadecanoic acid |
?-15HOPam | 13 | 13 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddod | |||
17HOBeh | nsu | lip | 8 | 8 | *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O0222222222222222122223 | 17-hydroxy-docosanoic acid |
?-17HOBeh | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddoddddd | |||
17HOC18={?,?} | nsu | lip | 4 | 2 | @C18{=,=}0???????????????13 | 17-hydroxy-octadecadienoic acid |
?-17HOC18={?,?} | 4 | 4 | a???????????????od | |||
17HOC18={?} | nsu | lip | 0 | 0 | @C18{=}0???????????????13 | 17-hydroxy-octadecenoic acid |
no configuration variants are populated | a???????????????od (acyclic) | |||||
17HOLin | mva | lip | 43 | 7 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/022222221121122213 | 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid) |
?-17HOLin R-17HOLin | 12 2 | 12 2 | [CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod | |||
17HOOle | nsu | lip | 312 | 79 | *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O022222221122222213 | 17-hydroxy-cis-9-octadecenoic acid |
?-17HOOle R-17HOOle S-17HOOle | 95 24 6 | 95 24 6 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod | |||
17HOSte | nsu | lip | 28 | 10 | *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O022222222222222213 | 17-hydroxy-stearic acid |
?-17HOSte S-17HOSte R-17HOSte | 21 4 3 | 20 3 3 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod | |||
18HOOle | nsu* | lip | 6 | 3 | *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O022222221122222222 | 18-hydroxy-cis-9-octadecenoic acid |
18HOOle | 29 | 20 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddo | |||
18HOSte | nsu* | lip | 2 | 1 | *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O022222222222222222 | 18-hydroxy-stearic acid |
18HOSte | 3 | 3 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddo | |||
1dAll | hex | ald | 26 | 11 | d2222h211112 | 1-deoxy-allose |
b-D-1dAllp | 24 | 24 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 dooodo | |||
1dEry-ol | tet | ol | 29 | 11 | m22h3112 | 1-deoxyerythritol |
?-1dEry-ol L-1dEry-ol D-1dEry-ol | 15 5 5 | 15 5 5 | 2 variants possible; use an icon → dooo [CH2](O)[C@H](O)[C@H](O)[CH3] dooo [CH2](O)[C@@H](O)[C@@H](O)[CH3] dooo | |||
1dGal | hex | ald | 2 | 2 | d2112h211112 | 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) |
b-D-1dGalp a-D-1dGalp | 5 4 | 5 4 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo | |||
1dGlc | hex | ald | 34 | 20 | d2122h211112 | 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) |
b-D-1dGlcp b-D-1dGlc? ?-D-1dGlcp a-D-1dGlcp ?-?-1dGlc? | 198 4 3 2 2 | 184 4 3 2 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo 2 variants possible; use an icon → doo??o [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 dooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo 4 variants possible; use an icon → doo??o | |||
1dOli | hex | ald | 10 | 10 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
b-D-1dOlip | 28 | 28 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ddoodd | |||
1dRha | hex | ald | 1 | 1 | d1122m211113 | 1,6-dideoxymannose (1-deoxyrhamnose) |
a-L-1dRhap | 2 | 2 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd | |||
1dThre-ol | tet | ol | 1 | 1 | m12h3112 | 1-deoxythreitol |
?-1dThre-ol | 2 | 2 | 2 variants possible; use an icon → dooo | |||
1dThre3N-ol | tet | ol | 0 | 0 | m12h_3*N3112 | 3-amino-1,3-dideoxythreitol |
no configuration variants are populated | dono (acyclic) | |||||
2,15,16HOPam | nsu | lip | 14 | 7 | *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O0122222222222212 | 2,15,16-trihydroxy-hexadecanoic acid |
?-2,15,16HOPam | 37 | 37 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddoo | |||
2,4HO3,3,4MePro-5-oxo | nsu | 1 | 1 | AxCXA-2x_2-5*N*_3*C_3*C_4*C00000333 | 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline | |
?-2,4HO3,3,4MePro-5-oxo | 4 | 4 | [C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O) aodoNddd | |||
2,4HOBut | nsu | lip | 13 | 5 | *1OCC^XCCO*4/4O*2/3=O0122 | 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) |
S-2,4HOBut R-2,4HOBut | 162 17 | 71 7 | [CH2](O)[CH2][C@H](O)[C](=O)O aodo [CH2](O)[CH2][C@@H](O)[C](=O)O aodo | |||
2,5anhMan | hex | ald | 11 | 11 | A1122h_2-5111112 | 2,5-anhydromannose |
D-2,5anhMana ?-D-2,5anhMan? ?-?-2,5anhMan? ?-2,5anhMana | 17 11 4 1 | 17 11 4 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O Axooxo 2 variants possible; use an icon → ?xo?xo 4 variants possible; use an icon → ?xo?xo 2 variants possible; use an icon → Axooxo | |||
2,5anhMan-ol | hex | ol | 10 | 4 | h1122h_2-5211112 | 2,5-anhydromannitol |
D-2,5anhMan-ol ?-2,5anhMan-ol L-2,5anhMan-ol | 24 3 1 | 24 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) oxooxo 2 variants possible; use an icon → oxooxo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) oxooxo | |||
2,5anhTal | hex | ald | 4 | 3 | A1112h_2-5111112 | 2,5-anhydrotalose |
D-2,5anhTala ?-2,5anhTala | 11 2 | 11 2 | [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O Axooxo 2 variants possible; use an icon → Axooxo | |||
2,6daraHex | hex | ald | 0 | 0 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
2,6daraHex3N | hex | ald | 0 | 0 | ?12d2m_3*N121113 | 3-amino-2,3,6-trideoxy-arabino-hexose |
no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
2,6daraHex4N | hex | ald | 0 | 0 | ?d122m_4*N121113 | 4-amino-2,4,6-trideoxy-arabino-hexose |
no configuration variants are populated | Adonod (acyclic), odondd (pyranose) | |||||
2,6dlyxHex3N | hex | ald | 0 | 0 | ?11d2m_3*N121113 | 3-amino-2,3,6-trideoxy-lyxo-hexose |
no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
2,6dxylHex | hex | ald | 0 | 0 | ?d212m121113 | 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido) |
no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
2,7anhKdo-ol | oct | ol | 0 | 0 | Axd1122h_2-701211112 | 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid |
no configuration variants are populated | axdoooxo (acyclic) | |||||
2,7anhmanOct-onic | oct | opn | 0 | 0 | Axx1122h_2-701111112 | 2,7-anhydro-manno-octonic acid |
no configuration variants are populated | axooooxo (acyclic) | |||||
2,7anhSed | hep | ket | 0 | 0 | h?1222h_2-72011112 | 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D) |
no configuration variants are populated | oxooodx (pyranose), oxoodox (furanose) | |||||
27HOMon | nsu | lip | 27 | 12 | *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213 | 27-hydroxy-octacosanoic acid |
?-27HOMon | 88 | 80 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddod | |||
27oxoMon | nsu* | lip | 2 | 2 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O0222222222222222222222222203 | 27-oxo-octacosanoic acid |
27oxoMon | 7 | 7 | [CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddxd | |||
2b14b1Pam | mva* | lip | 3 | 1 | *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O0121222222222333 | 2,4-dimethyl-tetradecanoic acid |
2b14b1Pam | 12 | 5 | [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O addddddddddddddd | |||
2daraHexA | hex | ald | 5 | 4 | ?d122A121110 | 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) |
b-D-2daraHexpA ?-D-2daraHex?A | 7 1 | 7 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odooda 3 variants possible; use an icon → ?do??a | |||
2dRib | pen | ald | 11 | 2 | ?d22h12112 | 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) |
b-D-2dRibf | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1 ododo | |||
2dthrPen4N | pen | ald | 5 | 5 | ?d12h_4*N12112 | 4-amino-2,4-dideoxy-threo-pentose |
a-L-2dthrPenp4N | 5 | 5 | N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O odond | |||
2HOAch | nsu | lip | 2 | 2 | *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222223 | 2-hydroxy-icosanoic acid |
?-2HOAch | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddd | |||
2HOC13 | nsu | lip | 3 | 1 | *1OCC^XCCCCCCCCCCC/4O*3/3=O0122222222223 | 2-hydroxy-tridecanoic acid |
R-2HOC13 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddd | |||
2HOC15 | nsu | lip | 10 | 5 | *1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223 | 2-hydroxy-pentadecanoic acid |
R-2HOC15 ?-2HOC15 | 7 1 | 7 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddd | |||
2HOC16={t3} | nsu | lip | 35 | 13 | *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O0111222222222223 | 2-hydroxy-trans-3-hexadecenoic acid |
R-2HOC16={t3} ?-2HOC16={t3} | 14 7 | 14 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddd | |||
2HOC18={t3} | nsu | lip | 58 | 18 | *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O011122222222222223 | 2-hydroxy-trans-3-octadecenoic acid |
R-2HOC18={t3} ?-2HOC18={t3} | 37 18 | 37 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddddd | |||
2HOGlt | nsu | 1 | 1 | *1OCC^XCCCO*5/7=O/4O*2/3=O01220 | 2-hydroxyglutaric acid | |
S-2HOGlt R-2HOGlt | 4 1 | 4 1 | [C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O) aodda [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O) aodda | |||
2HOLau | nsu | lip | 66 | 39 | *1OCC^XCCCCCCCCCC/4O*2/3=O012222222223 | 2-hydroxy-dodecanoic acid |
?-2HOLau S-2HOLau R-2HOLau | 68 17 2 | 61 11 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddd | |||
2HOLig | nsu | lip | 56 | 16 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222222222223 | 2-hydroxy-tetracosanoic acid |
?-2HOLig R-2HOLig | 117 6 | 117 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddddddddd | |||
2HOMar | nsu | lip | 3 | 3 | *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O01222222222222223 | 2-hydroxy-margaric acid |
R-2HOMar ?-2HOMar | 6 1 | 6 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddd | |||
2HOMyr | nsu | lip | 73 | 27 | *1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223 | 2-hydroxy-tetradecanoic acid |
?-2HOMyr S-2HOMyr R-2HOMyr | 45 13 4 | 45 13 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddd | |||
2HOPam | nsu | lip | 140 | 36 | *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223 | 2-hydroxy-hexadecanoic acid |
?-2HOPam R-2HOPam S-2HOPam | 51 43 2 | 51 43 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddd | |||
2HOSte | nsu | lip | 102 | 32 | *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222223 | 2-hydroxy-stearic acid |
?-2HOSte R-2HOSte S-2HOSte | 49 47 1 | 49 47 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddddd | |||
2HOSuc | nsu | 8 | 4 | *1OCC^XCCO*4/6=O/4O*2/3=O0120 | malic acid (2-hydroxysuccinic acid) | |
?-2HOSuc S-2HOSuc R-2HOSuc | 14 6 6 | 14 6 5 | [C](=O)(O)[CH2][CH](O)[C](=O)(O) aoda [C](=O)(O)[CH2][C@H](O)[C](=O)(O) aoda [C](=O)(O)[CH2][C@@H](O)[C](=O)(O) aoda | |||
2NBz | nsu* | 1 | 1 | *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O0011110 | 2-aminobenzoic acid (anthranilic acid) | |
2NBz | 8 | 8 | [CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O DNDDDDa | |||
3,4,8HOPhet | nsu* | 4 | 4 | *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*301001122 | 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol) | |
3,4,8HOPhet | 199 | 199 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O DDOODDdo | |||
3,4HO1,3MePro-5-oxo | nsu | 7 | 3 | AxXxA_2-5*N*/2C_3*C0101033 | 3,4-dihydroxy-N,3-dimethyl-5-oxoproline | |
D-3,4HO1,3MePro-5-oxo | 3 | 3 | [C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O) anooNdd | |||
3,4HOiC15 | nsu | lip | 1 | 1 | *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O021122222222133 | 3,4-dihydroxy-iso-pentadecanoic acid |
?-3,4HOiC15 | 2 | 2 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O adooddddddddddd | |||
3,5HOHex | nsu* | lip | 6 | 5 | *1OCCC^XCC^XC/7O*5/5O*3/3=O021213 | 3,5-dihydroxyhexanoic acid |
3,5HOHex | 9 | 9 | [CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O adodod | |||
3deryPen | pen | ald | 73 | 9 | ?2d2h11212 | 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) |
b-D-3deryPenf | 9 | 9 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddo | |||
3dgroTet | tet | ald | 0 | 0 | o2dh1122 | 3-deoxy-glycero-tetrose |
no configuration variants are populated | Aodo (acyclic), oodd (furanose) | |||||
3dgroTet-ol | tet | ol | 0 | 0 | h2dh2122 | 3-deoxy-glycero-tetritol |
no configuration variants are populated | oodo (acyclic) | |||||
3dlyxHep-ulosaric | hep | ket | 1 | 1 | A?d112A0021110 | 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D) |
a-D-3dlyxHepp-ulosaric ?-?-3dlyxHepp-ulosaric a-?-3dlyxHepp-ulosaric ?-D-3dlyxHepp-ulosaric b-D-3dlyxHepp-ulosaric ?-?-3dlyxHep?-ulosaric | 15 8 7 6 3 1 | 9 6 7 6 3 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodooda 2 variants possible; use an icon → aodooda 2 variants possible; use an icon → aodooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodooda 6 variants possible; use an icon → a?do??a | |||
3dthrHex-ulosonic | hex | ket | 1 | 1 | A?d12h002112 | 3-deoxy-threo-hex-2-ulosonic acid |
b-D-3dthrHex?-ulosonic | 1 | 1 | 2 variants possible; use an icon → a?do?? | |||
3HO2,3MePro-5-oxo | nsu | 6 | 5 | AaXdA-2x_2-5*N*_2*C_3*C0002033 | 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown) | |
?-3HO2,3MePro-5-oxo | 16 | 16 | [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O) anodNdd | |||
3HO3MeGlt | nsu | 2 | 2 | *1OCCC^XCCO*5/7=O/5C/5O*3/3=O020203 | 3-hydroxy-3-methylglutaric acid | |
?-3HO3MeGlt R-3HO3MeGlt S-3HO3MeGlt | 39 6 1 | 39 6 1 | [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad | |||
3HOAch | nsu | lip | 24 | 7 | *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223 | 3-hydroxy-icosanoic acid |
?-3HOAch R-3HOAch | 43 6 | 23 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddddd | |||
3HOaiVl | nsu | lip | 3 | 1 | *OCC^XCC/3=O/4C/5O*301133 | 3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid) |
R-3HOaiVl | 1 | 1 | [CH3][C@H](O)[C@@H]([CH3])[C](=O)O adodd | |||
3HOBeh | nsu | lip | 4 | 2 | *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223 | 3-hydroxy-docosanoic acid |
?-3HOBeh | 6 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddd | |||
3HOBut | nsu | lip | 316 | 152 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
?-3HOBut R-3HOBut S-3HOBut | 203 172 139 | 154 168 129 | [CH3][CH](O)[CH2][C](=O)O adod [CH3][C@@H](O)[CH2][C](=O)O adod [CH3][C@H](O)[CH2][C](=O)O adod | |||
3HOC13 | nsu | lip | 6 | 3 | *1OCCC^XCCCCCCCCCC/5O*3/3=O0212222222223 | 3-hydroxy-tridecanoic acid |
R-3HOC13 ?-3HOC13 | 22 8 | 6 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd | |||
3HOC14={c4} | nsu | lip | 6 | 5 | *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradec-4Z-enoic acid |
R-3HOC14={c4} ?-3HOC14={c4} | 9 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[CH2][C](=O)O adoDDddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O adoDDddddddddd | |||
3HOC15 | nsu | lip | 4 | 3 | *1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223 | 3-hydroxy-pentadecanoic acid |
R-3HOC15 ?-3HOC15 | 8 3 | 8 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
3HODco | nsu | lip | 241 | 90 | *1OCCC^XCCCCCCC/5O*3/3=O0212222223 | 3-hydroxy-decanoic acid |
?-3HODco R-3HODco | 234 113 | 135 51 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddd | |||
3HOHxo | nsu | lip | 11 | 7 | *1OCCC^XCCC/5O*3/3=O021223 | 3-hydroxy-hexanoic acid |
?-3HOHxo | 24 | 24 | [CH3][CH2][CH2][CH](O)[CH2][C](=O)O adoddd | |||
3HOiC13 | nsu | lip | 6 | 4 | *1OCCC^XCCCCCCCCC/13C/5O*3/3=O0212222222133 | 3-hydroxy-iso-tridecanoic acid |
?-3HOiC13 | 26 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd | |||
3HOiC15 | nsu | lip | 17 | 11 | *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133 | 3-hydroxy-iso-pentadecanoic acid |
R-3HOiC15 ?-3HOiC15 | 15 12 | 13 11 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd | |||
3HOiMar | nsu | lip | 63 | 23 | *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133 | 3-hydroxy-iso-heptadecanoic acid |
?-3HOiMar R-3HOiMar | 42 39 | 23 22 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
3HOiMyr | nsu | lip | 4 | 2 | *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133 | 3-hydroxy-iso-tetradecanoic acid |
?-3HOiMyr R-3HOiMyr | 10 2 | 5 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd | |||
3HOiVl | nsu* | lip | 1 | 1 | *1OCCCC/5C/5O*3/3=O02033 | 3-hydroxy-isovaleric acid |
3HOiVl | 23 | 23 | [CH3][C]([CH3])(O)[CH2][C](=O)O adodd | |||
3HOLau | nsu | lip | 427 | 128 | *1OCCC^XCCCCCCCCC/5O*3/3=O021222222223 | 3-hydroxy-dodecanoic acid |
?-3HOLau R-3HOLau | 360 241 | 165 100 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddd | |||
3HOMar | nsu | lip | 19 | 7 | *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223 | 3-hydroxy-heptadecanoic acid |
?-3HOMar R-3HOMar | 11 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd | |||
3HOMyr | nsu | lip | 1562 | 287 | *1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradecanoic acid |
?-3HOMyr R-3HOMyr | 1613 834 | 547 287 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd | |||
3HOOco | nsu | lip | 11 | 7 | *1OCCC^XCCCCC/5O*3/3=O02122223 | 3-hydroxy-octanoic acid |
?-3HOOco | 23 | 23 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddd | |||
3HOPam | nsu | lip | 335 | 80 | *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223 | 3-hydroxy-hexadecanoic acid |
?-3HOPam R-3HOPam | 210 116 | 131 72 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddd | |||
3HOPro | nsu* | lip | 1 | 1 | *1OCCCO*3/3=O022 | beta-lactic acid (3-hydroxypropanoic acid) |
3HOPro | 12 | 10 | [CH2](O)[CH2][C](=O)O ado | |||
3HOSte | nsu | lip | 129 | 32 | *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223 | 3-hydroxy-stearic acid |
?-3HOSte R-3HOSte | 189 60 | 97 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddd | |||
3oxoMyr | mva* | lip | 15 | 10 | *OCCCCCCCCCCCCCC/5=O/3=O02022222222223 | 3-oxo-tetradecanoic acid |
3oxoMyr | 30 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O addddddddddddd | |||
4,6daraHexN | hex | ald | 0 | 0 | ?12d2m_2*N111213 | 2-amino-2,4,6-trideoxy-arabino-hexose |
no configuration variants are populated | Anodod (acyclic), onoddd (pyranose) | |||||
4,7anhKdo | oct* | ket | 20 | 7 | A?d1122h_4-700211112 | 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
?-4,7anhKdo? 4,7anhKdoa a-4,7anhKdo? | 6 4 1 | 6 4 1 | 3 variants possible; use an icon → a?dx??xo [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooxo 2 variants possible; use an icon → a?dx??xo | |||
4,8anhKdo | oct* | ket | 3 | 2 | A?d1122h_4-800211112 | 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
4,8anhKdoa ?-4,8anhKdo? a-4,8anhKdop | 4 1 1 | 4 1 1 | [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooox 3 variants possible; use an icon → a?dx??ox [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) aodxodox | |||
4daraHex | hex | ald | 15 | 8 | ?12d2h111212 | 4-deoxy-arabino-hexose |
b-D-4daraHexp a-D-4daraHexp | 14 2 | 9 2 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1 oooddo [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 oooddo | |||
4dEry-ol | tet | ol | 1 | 1 | h22m2113 | 4-deoxyerythritol (alias for 1-deoxyerythritol ?) |
L-4dEry-ol D-4dEry-ol | 5 1 | 5 1 | [CH3][C@H](O)[C@H](O)[CH2](O) dooo [CH3][C@@H](O)[C@@H](O)[CH2](O) dooo | |||
4deryHex4enA | hex | ald | 6 | 6 | ?22eEA111100 | 4-deoxy-erythro-hex-4-enuronic acid |
a-L-4deryHexp4enA a-?-4deryHexp4enA | 7 5 | 7 5 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 oooDDa 2 variants possible; use an icon → oooDDa | |||
4deryHex4enNA | hex | ald | 3 | 3 | ?22eEA_2*N111100 | 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid |
a-L-4deryHexp4enNA a-L-4deryHex?4enNA | 3 2 | 3 2 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 onoDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 ?noD?a | |||
4dthrHex4en | hex | ald | 4 | 2 | ?12eEh111102 | 4-deoxy-threo-hex-4-enose |
a-L-4dthrHexp4en b-D-4dthrHexp4en | 2 2 | 2 2 | [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDo [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDo | |||
4dthrHex4enA | hex | ald | 13 | 11 | ?12eEA111100 | 4-deoxy-threo-hex-4-enuronic acid |
b-L-4dthrHexp4enA a-D-4dthrHexp4enA a-L-4dthrHexp4enA b-L-4dthrHex?4enA ?-?-4dthrHex?4enA b-D-4dthrHex?4enA b-D-4dthrHexp4enA a-D-4dthrHex?4enA | 44 18 14 11 1 1 1 1 | 44 17 13 11 1 1 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 oooDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 oooDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 ?ooD?a 2 variants possible; use an icon → ?ooD?a [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 ?ooD?a [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 ?ooD?a | |||
4dthrHex4enNA | hex | ald | 7 | 4 | ?12eEA_2*N111100 | 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid |
b-L-4dthrHexp4enNA a-D-4dthrHexp4enNA b-D-4dthrHexp4enNA b-D-4dthrHex?4enNA ?-?-4dthrHexp4enNA | 11 3 2 1 1 | 11 3 2 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1 onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 ?noD?a 2 variants possible; use an icon → onoDDa | |||
4dxylHex | hex | ald | 2 | 2 | ?21d2h111212 | 4-deoxy-xylo-hexose |
a-D-4dxylHexp b-D-4dxylHexp | 7 1 | 7 1 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 oooddo [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddo | |||
4eLeg | non* | ket | 3 | 2 | A?d11122m_5*N_7*N002111113 | 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) |
a-4eLegp a-4eLeg? ?-4eLegp b-4eLeg? ?-4eLeg? b-4eLegp | 8 2 2 1 1 1 | 8 2 2 1 1 1 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 2 variants possible; use an icon → a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod | |||
4HOaiHxo | nsu | lip | 0 | 0 | *1OCCC^XC^XC/6O*4/5C/3=O021133 | 4-hydroxy-3-methyl-pentanoic acid |
no configuration variants are populated | adoddd (acyclic) | |||||
4HOBut | nsu* | lip | 3 | 3 | *1OCCCCO*4/3=O0222 | 4-hydroxybutanoic acid |
4HOBut | 37 | 37 | [CH2](O)[CH2][CH2][C](=O)O addo | |||
4HOBz | nsu* | 2 | 1 | *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O0110110 | 4-hydroxybenzoic acid (p-hydroxybenzoic) | |
4HOBz | 46 | 40 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O DDDODDa | |||
4NBz | nsu* | 1 | 1 | *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O0110110 | 4-aminobenzoic acid | |
4NBz | 10 | 10 | [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O DDDNDDa | |||
6dallHep | hep | ald | 0 | 0 | ?2222dh1111122 | 6-deoxy-allo-heptose |
no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
6dAlt | hex | ald | 52 | 22 | ?1222m111113 | 6-deoxyaltrose |
b-D-6dAltp b-L-6dAltf b-L-6dAltp a-L-6dAltf ?-L-6dAltf a-L-6dAltp ?-L-6dAlt? ?-L-6dAltp b-L-6dAlt? | 32 17 16 7 2 2 1 1 1 | 32 8 6 6 2 2 1 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodod [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 3 variants possible; use an icon → ?oo??d [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd 2 variants possible; use an icon → ?oo??d | |||
6dAltN | hex | ald | 10 | 4 | ?1222m_2*N111113 | 2-amino-2,6-dideoxyaltrose |
a-L-6dAltpN b-L-6dAltpN | 3 1 | 3 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd | |||
6dAltN4N | hex | ald | 1 | 1 | ?1222m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyaltrose |
b-L-6dAltpN4N a-D-6dAltpN4N b-L-6dAlt?N4N ?-L-6dAltpN4N | 6 4 1 1 | 6 4 1 1 | [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd | |||
6daltHep | hep | ald | 19 | 12 | ?1222dh1111122 | 6-deoxy-altro-heptose |
a-D-6daltHepp b-D-6daltHepf | 13 3 | 12 3 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo | |||
6daraHexN-4-ulo | hex | ald | 1 | 1 | ?12U2m_2*N111013 | 2-amino-2,6-dideoxy-arabino-hexos-4-ulose |
b-L-6daraHexpN-4-ulo | 2 | 2 | [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd | |||
6dgalHep | hep | ald | 3 | 2 | ?2112dh1111122 | 6-deoxy-galacto-heptose |
a-L-6dgalHepf a-L-6dgalHepp | 3 2 | 3 1 | [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo | |||
6dglcHep | hep | ald | 0 | 0 | ?2122dh1111122 | 6-deoxy-gluco-heptose |
no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
6dgulHep | hep | ald | 9 | 3 | ?2212dh1111122 | 6-deoxy-gulo-heptose |
a-L-6dgulHepp ?-L-6dgulHep? a-L-6dgulHepf | 12 1 1 | 9 1 1 | [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo 3 variants possible; use an icon → ?oo??do [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooododo | |||
6dIdo | hex | ald | 0 | 0 | ?1212m111113 | 6-deoxyidose |
no configuration variants are populated | Aooood (acyclic), oooodd (pyranose), ooodod (furanose) | |||||
6didoHep | hep | ald | 9 | 5 | ?1212dh1111122 | 6-deoxy-ido-heptose |
b-D-6didoHepp a-D-6didoHepp | 7 1 | 6 1 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo | |||
6dmanHep | hep | ald | 48 | 17 | ?1122dh1111122 | 6-deoxy-manno-heptose |
b-D-6dmanHepp a-D-6dmanHepp b-?-6dmanHepp ?-?-6dmanHep? ?-?-6dmanHepp a-D-6dmanHep? b-D-6dmanHep? ?-D-6dmanHep? | 41 17 3 3 2 1 1 1 | 39 10 3 3 2 1 1 1 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooddo 2 variants possible; use an icon → ooooddo 4 variants possible; use an icon → ?oo??do 2 variants possible; use an icon → ooooddo 2 variants possible; use an icon → ?oo??do 2 variants possible; use an icon → ?oo??do 3 variants possible; use an icon → ?oo??do | |||
6dribHex-3-ulo | hex | ald | 2 | 2 | ?2U22m110113 | 6-deoxy-ribo-hexos-3-ulose |
a-D-6dribHexp-3-ulo b-L-6dribHexp-3-ulo | 6 5 | 6 5 | [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1 ooxodd [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1 ooxodd | |||
6dTal | hex | ald | 262 | 97 | ?1112m111113 | 6-deoxytalose |
a-L-6dTalp a-D-6dTalp b-L-6dTalp ?-L-6dTal? a-?-6dTalp a-L-6dTal? b-D-6dTalp ?-L-6dTalp b-?-6dTalp ?-?-6dTalp a-?-6dTal? | 362 50 14 13 10 7 6 5 3 2 1 | 286 37 12 13 7 7 5 5 1 2 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 3 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → oooodd 2 variants possible; use an icon → ?oo??d [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd 2 variants possible; use an icon → oooodd 2 variants possible; use an icon → oooodd 4 variants possible; use an icon → ?oo??d | |||
6dTal3N | hex | ald | 0 | 0 | ?1112m_3*N111113 | 3-amino-3,6-dideoxytalose |
no configuration variants are populated | Aonood (acyclic), oonodd (pyranose), oondod (furanose) | |||||
6dTalN | hex | ald | 17 | 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 2 variants possible; use an icon → ?no??d [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd | |||
6dxylHex-4-ulo | hex | ald | 2 | 2 | ?21U2m111013 | 6-deoxy-xylo-hexos-4-ulose |
a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo b-D-6dxylHexp-4-ulo | 2 1 1 | 2 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 oooxdd | |||
6dxylHexN-4-ulo | hex | ald | 47 | 10 | ?21U2m_2*N111013 | 2-amino-2,6-dideoxy-xylo-hexos-4-ulose |
a-D-6dxylHexpN-4-ulo b-D-6dxylHexpN-4-ulo ?-D-6dxylHexpN-4-ulo a-L-6dxylHexpN-4-ulo | 16 14 1 1 | 16 14 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1 onoxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1 onoxdd [CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1 onoxdd | |||
8eAci | non* | ket | 6 | 3 | A?d21112m_5*N_7*N002111113 | 8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic) |
?-8eAcip a-8eAcip b-8eAcip | 5 2 1 | 5 2 1 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
8eLeg | non* | ket | 20 | 10 | A?d21121m_5*N_7*N002111113 | 8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic) |
a-8eLegp b-8eLegp ?-8eLegp ?-8eLeg? b-8eLeg? | 52 6 5 4 1 | 51 6 5 4 1 | [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 2 variants possible; use an icon → a?don?nod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod | |||
8ePse | non* | ket | 4 | 3 | A?d22112m_5*N_7*N002111113 | 8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic) |
?-8ePsep b-8ePsep | 2 2 | 2 2 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod | |||
9b1SphdC19 | nsu* | sph | 84 | 14 | *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (4E,8E)-9-methyl-4,8-sphingadienine-C18 |
9b1SphdC19 | 32 | 31 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDdddddddddd | |||
Abe | hex* | ald | 48 | 23 | ?2d12m112113 | 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul |
a-Abep a-Abe? ?-Abep ?-Abe? | 173 3 3 1 | 152 3 3 1 | [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd 2 variants possible; use an icon → ?od??d [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd 2 variants possible; use an icon → ?od??d | |||
Ac | mva* | 19389 | 3557 | *OCC/3=O03 | acetic acid | |
Ac | 29069 | 13783 | [CH3][C](=O)O ad | |||
Ach | mva* | lip | 2 | 2 | *OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223 | arachidic acid (icosanoic acid) |
Ach | 17 | 16 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddd | |||
Aci | non* | ket | 17 | 4 | A?d21111m_5*N_7*N002111113 | acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) |
a-Acip ?-Acip | 6 4 | 6 4 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod | |||
Aco3N | hex* | ald | 0 | 0 | ?d121m_3*N121113 | 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) |
no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
Aep | nsu* | 22 | 6 | *1OPCCN*3/3O/3=O022 | 2-amino-ethylphosphonic acid | |
Aep | 38 | 32 | [CH2](N)[CH2][1P](=O)(O)O adn | |||
aiVl | mva | lip | 12 | 4 | *OCC^XCC/3=O/4C01233 | anteisovaleric acid (2-methyl-butyric acid) |
S-aiVl ?-aiVl | 48 30 | 38 30 | [CH3][CH2][C@H]([CH3])[C](=O)O adddd [CH3][CH2][CH]([CH3])[C](=O)O adddd | |||
Ala | nsu | pep | 460 | 137 | A2m_2*N013 | alanine |
D-Ala L-Ala ?-Ala | 460 439 224 | 270 391 137 | [CH3][C@@H](N)[C](=O)O and [CH3][C@H](N)[C](=O)O and [CH3][CH](N)[C](=O)O and | |||
ALK | mva* | alk | 44 | 18 | @ALKYL | superclass: alcohol residue (alkyl) |
ALK | 86 | 78 | <ANY> | |||
All-ol | hex | ol | 0 | 0 | h2222h211112 | allitol |
no configuration variants are populated | oooooo (acyclic) | |||||
All1N5NA | hex | ald | 37 | 9 | ?2222A_1*N_5*N111110 | 1,5-diamino-1,5-deoxy-alluronic acid |
b-D-Allf1N5NA | 36 | 36 | N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O noodna | |||
All5NA | hex | ald | 0 | 0 | ?2222A_5*N111110 | 5-amino-5-deoxy-alluronic acid |
no configuration variants are populated | Aooona (acyclic), ooodna (furanose) | |||||
AllN | hex | ald | 4 | 3 | ?2222h_2*N111112 | 2-amino-2-deoxyallose |
a-D-AllpN b-D-AllpN | 5 4 | 5 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo | |||
AllN3N | hex | ald | 0 | 0 | ?2222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyallose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
alloIno | nsu* | ino | 0 | 0 | 112222111111 | allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol) |
no configuration variants are populated | oooooo (acyclic) | |||||
Allyl | mva* | 9 | 5 | *OCC=C212 | allyl alcohol | |
Allyl | 88 | 88 | [CH2]=[CH][CH2]O oDD | |||
aLnn | mva* | lip | 1 | 1 | *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/022222221121121123 | (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid) |
aLnn | 20 | 13 | [CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdDDdd | |||
Alt | hex | ald | 84 | 26 | ?1222h111112 | altrose |
b-D-Altp b-L-Altp a-L-Altf b-D-Altf a-L-Altp b-?-Altp | 38 2 2 1 1 1 | 38 2 2 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo 2 variants possible; use an icon → oooodo | |||
Alt-ol | hex | ol | 0 | 0 | h1222h211112 | altritol |
no configuration variants are populated | oooooo (acyclic) | |||||
AltA | hex | ald | 47 | 21 | ?1222A111110 | altruronic acid |
b-D-AltpA a-L-AltpA | 20 6 | 20 6 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda | |||
AltN | hex | ald | 0 | 0 | ?1222h_2*N111112 | 2-amino-2-deoxyaltrose |
no configuration variants are populated | Anoooo (acyclic), onoodo (pyranose), onodoo (furanose) | |||||
AltN3N | hex | ald | 0 | 0 | ?1222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyaltrose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
Am | mva* | 116 | 65 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
Am | 233 | 217 | [CH3][C](=N)O ad | |||
Ami | hex | ald | 1 | 1 | ?dd22m122113 | 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) |
b-D-Amip a-L-Amip | 3 3 | 3 3 | [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 oddodd | |||
ANY | * | 7 | 3 | superclass: any residue | ||
ANY | 201 | 112 | <ANY> | |||
Api | pen | ald | 1 | 1 | ?26h_3*CO11022 | apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose) |
b-D-Apif ?-?-Apif a-L-Apif ?-?-Api? a-D-Apif a-L-Api? b-?-Apif b-D-Api? | 268 13 6 2 2 2 1 1 | 258 10 6 2 2 2 1 1 | [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ooodo 2 variants possible; use an icon → ooodo [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ooodo 2 variants possible; use an icon → ?oo?o [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1 ooodo [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ?oo?o 2 variants possible; use an icon → ooodo [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ?oo?o | |||
Apigenin | nsu* | 8 | 7 | @apigenin~0010010100011011 | 5,7,4'-trihydroxyflavone (atom 1 is O) | |
Apigenin | 130 | 130 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3 .DDxODODDDDDDODD | |||
Ara | pen | ald | 3279 | 194 | ?122h11112 | arabinose |
a-L-Arap a-D-Araf a-L-Araf b-D-Araf ?-D-Araf ?-L-Araf b-L-Araf ?-?-Araf b-L-Arap ?-?-Arap b-D-Arap ?-?-Ara? a-L-Ara? a-?-Araf ?-L-Arap a-D-Arap ?-L-Ara? a-?-Arap b-?-Arap b-?-Araf ?-D-Ara? ?-D-Arap b-L-Ara? a-D-Ara? a-?-Ara? b-?-Ara? | 1169 896 763 251 114 106 101 68 45 44 43 41 37 29 28 26 24 17 11 5 4 4 2 2 1 1 | 1079 172 485 108 63 56 81 33 41 19 37 25 24 14 18 21 23 17 11 4 4 4 1 2 1 1 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 2 variants possible; use an icon → ooodo [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 2 variants possible; use an icon → ooood [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood 4 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ooodo [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 3 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ooood 2 variants possible; use an icon → ooood 2 variants possible; use an icon → ooodo 3 variants possible; use an icon → ?oo?? [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood 2 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ?oo?? 4 variants possible; use an icon → ?oo?? 4 variants possible; use an icon → ?oo?? | |||
Ara-ol | pen | ol | 68 | 36 | h122h21112 | arabinitol |
D-Ara-ol ?-Ara-ol L-Ara-ol | 78 20 7 | 74 20 7 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooo 2 variants possible; use an icon → ooooo [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo | |||
Ara4N | pen | ald | 272 | 90 | ?122h_4*N11112 | 4-amino-4-deoxyarabinose |
b-L-Arap4N ?-L-Arap4N ?-?-Arap4N a-L-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N | 456 41 21 17 4 3 1 1 1 | 354 29 15 14 3 3 1 1 1 | [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooond 2 variants possible; use an icon → ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon? [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ?oon? [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ?oon? 2 variants possible; use an icon → ?oon? [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon? | |||
Asc | hex* | ald | 9 | 6 | ?2d11m112113 | 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt |
a-Ascp a-Asc? ?-Asc? a-Ascf ?-Ascp | 10 3 1 1 1 | 9 3 1 1 1 | [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 oododd 2 variants possible; use an icon → ?od??d 2 variants possible; use an icon → ?od??d [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd | |||
Asn | nsu | pep | 86 | 61 | A2dA_2*N_4*N0120 | asparagine |
?-Asn L-Asn | 213 99 | 212 92 | [C](=O)(N)[CH2][CH](N)[C](=O)O andN [C](=O)(N)[CH2][C@H](N)[C](=O)O andN | |||
Asp | nsu | pep | 7 | 7 | A2dA_2*N0120 | aspartic acid |
D-Asp ?-Asp L-Asp | 17 10 5 | 17 10 5 | [C](=O)(O)[CH2][C@@H](N)[C](=O)O anda [C](=O)(O)[CH2][CH](N)[C](=O)O anda [C](=O)(O)[CH2][C@H](N)[C](=O)O anda | |||
aThr | nsu | pep | 16 | 8 | A22m_2*N0113 | allothreonine (2S,3S) |
D-aThr L-aThr ?-aThr | 65 3 2 | 64 3 2 | [CH3][C@@H](O)[C@@H](N)[C](=O)O anod [CH3][C@H](O)[C@H](N)[C](=O)O anod 2 variants possible; use an icon → anod | |||
Beh | mva* | lip | 3 | 2 | *OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223 | behenic acid (docosanoic) |
Beh | 16 | 15 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddd | |||
Bn | mva* | 29 | 8 | *OC(CC^ZCC^ZCC^Z$4)0111112 | benzoic alcohol | |
Bn | 45 | 45 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O DDDDDDo | |||
Bu | mva* | alk | 11 | 8 | *OCCCC2223 | butanol |
Bu | 24 | 24 | [CH3][CH2][CH2][CH2]O oddd | |||
But | mva* | lip | 55 | 20 | *OCCCC/3=O0223 | butyric acid |
But | 38 | 38 | [CH3][CH2][CH2][C](=O)O addd | |||
Bz | mva* | 5 | 1 | *OC(CC^ZCC^ZCC^Z$4)/3=O0111110 | benzoic acid | |
Bz | 191 | 163 | [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O DDDDDDa | |||
C12={5} | mva* | lip | 22 | 7 | *OCCCCC=^XCCCCCCC/3=O022211222223 | dodec-5-enoic acid |
C12={5} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddd | |||
C12={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCC/3=O022221122223 | dodec-6-enoic acid |
C12={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddd | |||
C13={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCC/3=O0222211222223 | tridec-6-enoic acid |
C13={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddd | |||
C13 | mva* | lip | 6 | 4 | *OCCCCCCCCCCCCC/3=O0222222222223 | tridecanoic acid |
C13 | 8 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
C14={5} | mva* | lip | 1 | 1 | *OCCCCC=^XCCCCCCCCC/3=O02221122222223 | tetradec-5-enoic acid |
C14={5} | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddd | |||
C14={6} | mva* | lip | 5 | 3 | *OCCCCCC=^XCCCCCCCC/3=O02222112222223 | tetradec-6-enoic acid |
C14={6} | 4 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddd | |||
C14={7} | mva* | lip | 23 | 8 | *OCCCCCCC=^XCCCCCCC/3=O02222211222223 | tetradec-7-enoic acid |
C14={7} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdddddd | |||
C14={8} | mva* | lip | 1 | 1 | *OCCCCCCCC=^XCCCCCC/3=O02222221122223 | tetradec-8-enoic acid |
C14={8} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddDDddddd | |||
C15={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCC/3=O022221122222223 | pentadec-6-enoic acid |
C15={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddd | |||
C15 | mva* | lip | 26 | 7 | *OCCCCCCCCCCCCCCC/3=O022222222222223 | pentadecanoic acid |
C15 | 34 | 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
C16={11} | mva* | lip | 5 | 3 | *OCCCCCCCCCCC=^XCCCCC/3=O0222222222112223 | hexadec-11-enoic acid |
C16={11} | 6 | 6 | [CH3][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddd | |||
C16={6} | mva* | lip | 8 | 5 | *OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223 | hexadec-6-enoic acid |
C16={6} | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddd | |||
C16={?,?} | mva* | lip | 2 | 2 | @C16{=,=}0??????????????3 | hexadecadienoic acid |
C16={?,?} | 17 | 15 | a??????????????? | |||
C17={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCC/3=O02222112222222223 | heptadec-6-enoic acid |
C17={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddddd | |||
C18={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCCC/3=O022221122222222223 | octadec-6-enoic acid |
C18={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddddd | |||
C18={?} | mva* | lip | 30 | 13 | @C18{=}0????????????????3 | octadecenoic acid |
C18={?} | 37 | 36 | a????????????????? | |||
C18={t9} | mva* | lip | 32 | 2 | *OCCCCCCCCC=^ECCCCCCCCC/3=O/022222221122222223 | trans-9-octadecenoic acid |
C18={t9} | 20 | 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd | |||
C18c{9,11} | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223 | cyclo-9,11-octadecanoic acid |
no configuration variants are populated | addddddddddddddddd (acyclic) | |||||
C | nsu* | 2 | 1 | *OCO*/3=O | carbonic acid | |
C | 41 | 7 | [C](O)(O)=O a | |||
Caf | nsu* | 3 | 3 | *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O010011110 | caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) | |
Caf | 274 | 272 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O DDOODDDDa | |||
Caryophyllose | dod* | ald | 8 | 5 | ?2d21d222m_4*1C^RC/2O*2112012111313 | 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose |
a-Caryophyllosep b-Caryophyllosep ?-Caryophyllosep ?-Caryophyllose? Caryophyllosea | 19 2 2 1 1 | 13 2 2 1 1 | [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodoodoooddd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodoodoooddd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 oodoodoooddd 2 variants possible; use an icon → ?odoodoood?d [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O Aodoodooodod | |||
Caryose | non* | ald | 2 | 1 | ?1d61215m112011103 | 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose |
b-Caryosep b-Caryose? ?-Caryose? | 22 3 1 | 4 1 1 | [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 oododoood [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 ?odo?oood 2 variants possible; use an icon → ?odo?oood | |||
Ccr | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223 | carboceric acid (heptacosanoic acid) |
Ccr | 9 | 9 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddd | |||
cdPam | mva* | lip | 3 | 3 | *OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223 | cis-palmitoleic (hexadecenoic) acid |
cdPam | 16 | 15 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd | |||
CER | nsu* | lip | 20 | 12 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
CER | 268 | 268 | <ANY> | |||
Ceroplastic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223 | ceroplastic acid (pentatriacontanoic acid) |
no configuration variants are populated | adddddddddddddddddddddddddddddddddd (acyclic) | |||||
CetEtN | nsu | 2 | 2 | *1OCCNC^XCO*3/7=O/6C22130 | 2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine] | |
R-CetEtN | 6 | 6 | [CH3][C@@H](N[CH2][CH2]O)[C](=O)O oxnda | |||
Cho | nsu* | 121 | 39 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
Cho | 357 | 279 | C[N+](C)(C)[CH2][CH2]O odx | |||
Cin | nsu* | 7 | 3 | *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O011111110 | cinnamic acid (E-3-phenylprop-2-enoic) | |
Cin | 95 | 92 | [CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O DDDDDDDDa | |||
cis-Sph | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 | any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) |
no configuration variants are populated | ||||||
cis-SphC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223 | cis-hexadecasphingosine |
no configuration variants are populated | onoDDddddddddddd (acyclic) | |||||
cis-SphC20 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223 | cis-icosasphingosine |
no configuration variants are populated | onoDDddddddddddddddd (acyclic) | |||||
cis-SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | cis-sphingosine C22 |
no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
cisIno | nsu* | ino | 0 | 0 | 111111111111 | cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol) |
no configuration variants are populated | oooooo (acyclic) | |||||
Cm | mva* | 32 | 14 | *NCO/3=O | carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) | |
Cm | 206 | 178 | [C](=O)(O)N ? | |||
Col | hex* | ald | 54 | 28 | ?1d21m112113 | 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul |
a-Colp a-Col? b-Colp ?-Colp | 139 10 2 1 | 92 10 2 1 | [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd 2 variants possible; use an icon → ?od??d [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd | |||
Crt | mva* | lip | 15 | 8 | *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223 | cerotic acid (hexacosanoic acid) |
Crt | 77 | 74 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddd | |||
cVac | mva* | lip | 1 | 1 | *OCCCCCCCCCCC=^ZCCCCCCC/3=O022222222211222223 | cis-vaccenic (cis-11-octadecenoic) acid |
cVac | 23 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd | |||
Cyanidin | nsu* | 1 | 1 | @cyanidin~0001010100010011 | 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) | |
Cyanidin | 108 | 108 | O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1 .DODODODDDDDOODD | |||
Cys | nsu | pep | 19 | 5 | A2h_2*N_3*S012 | cysteine |
L-Cys ?-Cys D-Cys | 12 4 1 | 12 4 1 | [CH2](S)[C@H](N)[C](=O)O anh [CH2](S)[CH](N)[C](=O)O anh [CH2](S)[C@@H](N)[C](=O)O anh | |||
d2Ach | mva* | lip | 0 | 0 | *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O02222221121122222223 | 8,11-icosadienoic acid |
no configuration variants are populated | addddddDDdDDdddddddd (acyclic) | |||||
d3Ach | mva* | lip | 0 | 0 | *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O02221121121122222223 | 5,8,11-icosatrienoic acid |
no configuration variants are populated | adddDDdDDdDDdddddddd (acyclic) | |||||
d4Ach | mva* | lip | 0 | 0 | *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O02221121121121122223 | arachidonic acid (5,8,11,14-icosatetraenoic acid) |
no configuration variants are populated | adddDDdDDdDDdDDddddd (acyclic) | |||||
Dco | mva* | lip | 55 | 29 | *OCCCCCCCCCC/3=O0222222223 | capric acid (decanoic acid) |
Dco | 100 | 75 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddd | |||
DD3,9dgulNon5N7N-ulosonic | non* | ket | 0 | 0 | A?d22122m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid |
no configuration variants are populated | axdononod (acyclic), aodondnod (pyranose) | |||||
DD3,9dthraltNon-onic | non* | opn | 2 | 2 | A1d22212m012111113 | 3,9-dideoxy-D-threo-D-altro-nononic acid |
DD3,9dthraltNon-onic | 4 | 4 | [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O) aodoooood | |||
DDaltHep | hep* | ald | 4 | 4 | ?12222h1111112 | D-glycero-D-altro-heptose |
a-DDaltHepp a-DDaltHep? | 4 2 | 4 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo 2 variants possible; use an icon → ?oo??oo | |||
DDgalHep | hep* | ald | 25 | 4 | ?21122h1111112 | D-glycero-D-galacto-heptose |
b-DDgalHepp a-DDgalHepp | 28 4 | 10 4 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo | |||
DDHEP | hep* | sug | 0 | 0 | QQQQ22Q | superclass: DD-heptose |
no configuration variants are populated | ||||||
DDidoHep-ol | hep* | ol | 1 | 1 | h12122h2111112 | D-glycero-D-ido-heptitol |
DDidoHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooooo | |||
DDmanHep | hep* | ald | 322 | 90 | ?11222h1111112 | D-glycero-D-manno-heptose |
a-DDmanHepp ?-DDmanHepp b-DDmanHepp ?-DDmanHep? | 1060 35 23 3 | 684 15 23 3 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo 3 variants possible; use an icon → ?oo??oo | |||
DDmanHep-ol | hep* | ol | 6 | 1 | h11222h2111112 | D-glycero-D-manno-heptitol |
DDmanHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooooo | |||
Dec | mva* | alk | 7 | 4 | *OCCCCCCCCCC2222222223 | decanol |
Dec | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddd | |||
DEC | dec* | sug | 0 | 0 | QQQQQQQQQQ | superclass: decose |
no configuration variants are populated | ||||||
Des | oct* | ald | 0 | 0 | ?21d2m_3*NC/2C11121333 | 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) |
no configuration variants are populated | Aondoddd (acyclic), oonddddd (pyranose) | |||||
Dig | hex | ald | 49 | 17 | ?d222m121113 | 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose |
b-D-Digp b-?-Digp a-L-Digp a-?-Digp b-L-Digp D-Diga ?-D-Dig? | 601 78 46 31 15 5 2 | 300 38 32 16 14 3 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 2 variants possible; use an icon → odoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 2 variants possible; use an icon → odoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Adoood 3 variants possible; use an icon → ?do??d | |||
DL3,9dgalNon5N7N-ulosonic | non* | ket | 3 | 3 | A?d12212m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid |
a-DL3,9dgalNonp5N7N-ulosonic b-DL3,9dgalNon?5N7N-ulosonic ?-DL3,9dgalNon?5N7N-ulosonic a-DL3,9dgalNon?5N7N-ulosonic b-DL3,9dgalNonp5N7N-ulosonic ?-DL3,9dgalNonp5N7N-ulosonic | 9 4 3 2 2 1 | 9 4 3 2 2 1 | [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod | |||
DL3,9dglcNon5N7N-ulosonic | non* | ket | 11 | 6 | A?d12112m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid |
b-DL3,9dglcNonp5N7N-ulosonic a-DL3,9dglcNonp5N7N-ulosonic | 6 1 | 6 1 | [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod [CH3][C@H]([C@@H]([C@@H]1O[C@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod | |||
DLglcHep | hep* | ald | 33 | 13 | ?12112h1111112 | D-glycero-L-gluco-heptose |
a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep? | 10 6 1 1 | 10 6 1 1 | [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodoo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodoo 3 variants possible; use an icon → ?oo??oo | |||
DLmanHep | hep* | ald | 0 | 0 | ?22112h1111112 | D-glycero-L-manno-heptose |
no configuration variants are populated | Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose) | |||||
dPam | mva* | lip | 10 | 6 | *OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123 | palmitoleic acid (hexadecenoic acid) |
dPam | 24 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd | |||
epiIno | nsu* | ino | 0 | 0 | 122222111111 | epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) |
no configuration variants are populated | oooooo (acyclic) | |||||
Eru | tet | ket | 0 | 0 | hO2h2012 | erythrulose |
no configuration variants are populated | oxoo (acyclic) | |||||
Erwiniose | dec* | ald | 8 | 5 | ?2d21d2m_4*1C^RC/2O*21120121313 | 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose |
b-Erwiniose? a-Erwiniose? | 8 2 | 8 1 | [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odo?dodod [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odoodod?d | |||
Ery-ol | tet | ol | 376 | 61 | h22h2112 | erythritol |
D-Ery-ol ?-Ery-ol L-Ery-ol | 126 36 28 | 126 36 28 | [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) oooo 2 variants possible; use an icon → oooo [CH2](O)[C@H](O)[C@H](O)[CH2](O) oooo | |||
Ery-onic | tet | opn | 7 | 5 | A22h0112 | erythronic acid |
D-Ery-onic L-Ery-onic ?-Ery-onic | 11 4 3 | 11 4 3 | [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O aooo [CH2](O)[C@H](O)[C@H](O)[C](=O)O aooo 2 variants possible; use an icon → aooo | |||
EryN | tet | ald | 0 | 0 | ?22h_2*N1112 | 2-amino-2-deoxyerythrose |
no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
eryPen-4-ulo | pen | ald | 0 | 0 | ?22Oh11102 | erythro-pentos-4-ulose (ald function at C1, keto at C4) |
no configuration variants are populated | Aooxo (acyclic), oooxd (pyranose) | |||||
eSte | mva* | lip | 0 | 0 | *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/022222221111112223 | eleostearic acid (9,11,13-octadecatrienoic acid) |
no configuration variants are populated | adddddddDDDDDDdddd (acyclic) | |||||
Et | mva* | alk | 31 | 17 | *OCC23 | ethanol |
Et | 53 | 53 | [CH3][CH2]O od | |||
EtN | nsu* | 736 | 307 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
EtN | 2092 | 1588 | [CH2](N)[CH2](O) on | |||
Etg | di* | ol | 7 | 4 | hh22 | ethylene glycol |
Etg | 38 | 31 | [CH2](O)[CH2](O) oo | |||
Fo | mva* | 269 | 46 | *OC=O | formic acid | |
Fo | 306 | 187 | [CH](=O)O a | |||
Fru | hex | ket | 702 | 96 | h?122h201112 | fructose (arabino-hex-2-ulose) |
b-D-Fruf a-D-Fruf a-D-Frup b-D-Frup ?-D-Fru? ?-D-Fruf ?-?-Fru? b-?-Fruf ?-D-Frup | 604 25 18 11 9 7 3 1 1 | 410 24 18 11 9 7 3 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooood [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooood 3 variants possible; use an icon → o?oo?? [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooodo 6 variants possible; use an icon → o?oo?? 2 variants possible; use an icon → oooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooood | |||
Fuc | hex | ald | 1044 | 429 | ?2112m111113 | 6-deoxygalactose (fucose) |
a-L-Fucp b-D-Fucp a-D-Fucp a-?-Fucp b-L-Fucp ?-L-Fucp a-?-Fuc? a-L-Fuc? a-D-Fucf ?-L-Fuc? ?-?-Fuc? ?-?-Fucp b-D-Fucf ?-D-Fucp ?-D-Fuc? a-D-Fuc? b-L-Fuc? b-?-Fucp b-?-Fucf | 2126 428 162 74 73 60 44 34 32 26 21 19 7 5 4 3 2 2 1 | 1619 419 136 59 60 49 40 28 26 26 19 19 7 5 4 2 2 2 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 2 variants possible; use an icon → oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodd 4 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → ?oo??d [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod 3 variants possible; use an icon → ?oo??d 4 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → oooodd [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd 2 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → oooodd 2 variants possible; use an icon → ooodod | |||
Fuc1N-ol | hex | ol | 1 | 1 | h2112m_1*N211113 | 1-amino-1,6-dideoxy-D-galactitol |
?-Fuc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooood | |||
Fuc3N | hex | ald | 163 | 62 | ?2112m_3*N111113 | 3-amino-3,6-dideoxygalactose |
a-D-Fucp3N b-D-Fucp3N ?-D-Fucp3N ?-?-Fucp3N a-?-Fucp3N a-L-Fucp3N b-L-Fucp3N ?-D-Fuc?3N | 131 70 5 5 5 4 2 1 | 106 69 5 4 4 4 2 1 | [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd 2 variants possible; use an icon → oonodd 2 variants possible; use an icon → oonodd [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 3 variants possible; use an icon → ?on??d | |||
Fuc4N | hex | ald | 63 | 23 | ?2112m_4*N111113 | 4-amino-4,6-dideoxygalactose (thomosamine if D) |
a-D-Fucp4N a-L-Fucp4N b-D-Fucp4N a-D-Fuc?4N b-?-Fucp4N ?-D-Fucp4N | 63 5 5 3 2 1 | 60 5 5 3 2 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ooondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 2 variants possible; use an icon → ooondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd | |||
FucN | hex | ald | 598 | 259 | ?2112m_2*N111113 | 2-amino-2,6-dideoxygalactose |
a-L-FucpN a-D-FucpN b-D-FucpN b-L-FucpN ?-L-FucpN ?-D-Fuc?N ?-D-FucpN a-D-Fuc?N b-L-FucfN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN | 461 149 94 13 7 5 5 4 4 2 1 1 1 1 1 | 393 145 94 11 7 5 5 4 4 2 1 1 1 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 onoodd 3 variants possible; use an icon → ?no??d [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd 2 variants possible; use an icon → ?no??d [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 onodod 3 variants possible; use an icon → ?no??d [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 onodod [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodod 2 variants possible; use an icon → onoodd 2 variants possible; use an icon → ?no??d 2 variants possible; use an icon → onoodd | |||
FucN4N | hex | ald | 125 | 69 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N | 111 106 7 3 | 94 99 7 3 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd | |||
Fucl | hex | ket | 0 | 0 | h?112m201113 | 6-deoxy-tagatose (fucolose when L) |
no configuration variants are populated | oxoood (acyclic), oooodd (furanose) | |||||
Fus | non* | ket | 12 | 5 | A?d12111m_5*N002111113 | fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) |
b-Fusp | 5 | 5 | [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O aodondood | |||
Gal | hex | ald | 12345 | 3297 | ?2112h111112 | galactose |
b-D-Galp a-D-Galp b-D-Galf ?-D-Galp b-?-Galp a-D-Galf ?-?-Galp ?-D-Gal? b-D-Gal? b-?-Galf a-D-Gal? a-?-Galp ?-?-Gal? ?-D-Galf b-?-Gal? a-?-Gal? ?-?-Galf a-L-Galp a-?-Galf ?-L-Galp D-Gala | 9830 6231 2012 499 293 183 135 132 126 109 106 99 67 57 46 33 29 19 10 9 1 | 6531 4353 1070 284 114 144 51 127 93 53 51 58 42 44 24 10 18 15 8 6 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo 2 variants possible; use an icon → oooodo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo 2 variants possible; use an icon → oooodo 3 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ooodoo 2 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → oooodo 6 variants possible; use an icon → ?oo??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodoo 4 variants possible; use an icon → ?oo??o 4 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ooodoo [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 2 variants possible; use an icon → ooodoo [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O Aooooo | |||
Gal-ol | hex | ol | 10 | 5 | h2112h211112 | galactitol |
D-Gal-ol ?-Gal-ol | 90 13 | 90 13 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo 2 variants possible; use an icon → oooooo | |||
Gal1N | hex | ald | 1 | 1 | ?2112h_1*N111112 | 1-amino-1-deoxygalactose (used for N-glycans) |
b-D-Galp1N | 3 | 3 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo | |||
Gal3N | hex | ald | 0 | 0 | ?2112h_3*N111112 | 3-amino-3-deoxygalactose |
no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
GalA | hex | ald | 681 | 294 | ?2112A111110 | galacturonic acid |
a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A b-?-GalpA ?-?-Gal?A ?-D-Gal?A b-L-GalpA | 1445 444 110 76 20 9 7 5 4 2 | 1078 396 28 37 16 5 5 4 4 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 2 variants possible; use an icon → ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda 2 variants possible; use an icon → ooooda 2 variants possible; use an icon → ?oo??a 2 variants possible; use an icon → ooooda 4 variants possible; use an icon → ?oo??a 3 variants possible; use an icon → ?oo??a [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda | |||
GalN | hex | ald | 2371 | 932 | ?2112h_2*N111112 | 2-amino-2-deoxygalactose |
a-D-GalpN b-D-GalpN ?-D-GalpN D-GalaN ?-D-Gal?N b-D-GalfN b-?-GalpN a-?-GalpN a-D-Gal?N b-D-Gal?N ?-?-Gal?N a-D-GalfN b-?-Gal?N L-GalaN ?-?-GalpN b-?-GalfN a-?-Gal?N | 2131 1985 109 57 30 21 17 8 7 6 6 3 3 2 1 1 1 | 1827 1701 94 57 30 21 17 5 7 6 5 3 3 2 1 1 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O Anoooo 3 variants possible; use an icon → ?no??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodoo 2 variants possible; use an icon → onoodo 2 variants possible; use an icon → onoodo 2 variants possible; use an icon → ?no??o 2 variants possible; use an icon → ?no??o 6 variants possible; use an icon → ?no??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 onodoo 4 variants possible; use an icon → ?no??o [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O Anoooo 2 variants possible; use an icon → onoodo 2 variants possible; use an icon → onodoo 4 variants possible; use an icon → ?no??o | |||
GalN-ol | hex | ol | 3 | 3 | h2112h_2*N211112 | 2-amino-2-deoxygalactitol |
D-GalN-ol ?-GalN-ol | 17 1 | 17 1 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo 2 variants possible; use an icon → onoooo | |||
GalN1N | hex | ald | 5 | 5 | ?2112h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) |
b-D-GalpN1N ?-D-GalpN1N | 6 2 | 6 2 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo | |||
GalN3N | hex | ald | 0 | 0 | ?2112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygalactose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
GalN3NA | hex | ald | 4 | 2 | ?2112A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxygalacturonic acid |
a-L-GalpN3NA a-D-GalpN3NA b-L-GalpN3NA b-D-GalpN3NA a-?-GalpN3NA | 25 9 2 1 1 | 18 6 2 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda 2 variants possible; use an icon → onnoda | |||
GalNA | hex | ald | 374 | 139 | ?2112A_2*N111110 | 2-amino-2-deoxygalacturonic acid |
a-D-GalpNA a-L-GalpNA b-D-GalpNA ?-D-GalpNA a-?-GalpNA b-L-GalpNA ?-?-GalpNA | 436 70 11 3 2 2 2 | 305 69 11 3 2 2 2 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda 2 variants possible; use an icon → onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 2 variants possible; use an icon → onooda | |||
Gc | nsu* | lip | 11 | 5 | *1OCCO*2/3=O02 | glycolic acid (2-hydroxyacetic acid) |
Gc | 109 | 85 | [CH2](O)[C](=O)O ao | |||
Geddic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223 | geddic acid (tetratriacontanoic acid) |
no configuration variants are populated | addddddddddddddddddddddddddddddddd (acyclic) | |||||
Glc | hex | ald | 21320 | 4390 | ?2122h111112 | glucose |
b-D-Glcp a-D-Glcp ?-D-Glcp ?-D-Glc? b-?-Glcp ?-?-Glc? a-?-Glcp b-?-Glc? ?-?-Glcp a-D-Glc? b-D-Glc? a-?-Glc? b-D-Glcf a-L-Glcp a-D-Glcf b-L-Glcp ?-L-Glcp | 24673 9755 908 237 146 112 87 84 70 58 50 28 11 6 4 2 1 | 14601 5501 639 229 70 25 57 26 42 42 50 21 5 6 3 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo 3 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → oooodo 6 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → oooodo 4 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → oooodo 2 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ?oo??o 4 variants possible; use an icon → ?oo??o [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo | |||
Glc-ol | hex | ol | 84 | 19 | h2122h211112 | glucitol |
D-Glc-ol ?-Glc-ol | 142 13 | 141 13 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo 2 variants possible; use an icon → oooooo | |||
Glc1N | hex | ald | 23 | 19 | ?2122h_1*N111112 | 1-amino-1-deoxyglucose (used for N-glycans) |
b-D-Glcp1N ?-D-Glcp1N | 52 7 | 52 7 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 nooodo | |||
Glc1S | hex | ald | 10 | 2 | ?2122m_1*S111112 | 1-thioglucose (with C-SH bond) |
b-D-Glcp1S ?-D-Glcp1S | 59 8 | 59 8 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1 hooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 hooodo | |||
Glc3N | hex | ald | 2 | 2 | ?2122h_3*N111112 | 3-amino-3-deoxy-glucose (kanosamine when D) |
a-D-Glcp3N | 6 | 6 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodo | |||
Glc3NA | hex | ald | 1 | 1 | ?2122A_3*N111110 | 3-amino-3-deoxyglucuronic acid |
b-D-Glcp3NA | 17 | 10 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonoda | |||
Glc6N | hex | ald | 2 | 2 | ?2122h_6*N111112 | 6-amino-6-deoxyglucose |
a-D-Glcp6N b-D-Glcp6N | 3 1 | 3 1 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodn [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodn | |||
GlcA | hex | ald | 1973 | 812 | ?2122A111110 | glucuronic acid |
b-D-GlcpA a-D-GlcpA ?-D-GlcpA b-?-GlcpA b-D-Glc?A ?-?-GlcpA a-?-GlcpA ?-D-Glc?A ?-?-Glc?A b-?-Glc?A a-L-GlcpA D-GlcaA | 3114 761 77 45 14 10 10 7 6 3 2 1 | 2742 711 58 34 14 6 10 7 4 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda 2 variants possible; use an icon → ooooda 2 variants possible; use an icon → ?oo??a 2 variants possible; use an icon → ooooda 2 variants possible; use an icon → ooooda 3 variants possible; use an icon → ?oo??a 4 variants possible; use an icon → ?oo??a 4 variants possible; use an icon → ?oo??a [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aooooa | |||
GlcN | hex | ald | 10175 | 3161 | ?2122h_2*N111112 | 2-amino-2-deoxyglucose |
b-D-GlcpN a-D-GlcpN ?-D-GlcpN ?-D-Glc?N b-D-Glc?N a-D-Glc?N b-?-GlcpN b-?-Glc?N ?-?-GlcpN a-?-GlcpN ?-?-Glc?N a-?-Glc?N a-L-GlcpN b-L-GlcpN b-?-GlcfN | 9636 4757 600 342 77 55 41 35 21 20 15 11 1 1 1 | 6919 4203 546 340 70 55 25 26 19 20 15 11 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo 3 variants possible; use an icon → ?no??o 2 variants possible; use an icon → ?no??o 2 variants possible; use an icon → ?no??o 2 variants possible; use an icon → onoodo 4 variants possible; use an icon → ?no??o 2 variants possible; use an icon → onoodo 2 variants possible; use an icon → onoodo 6 variants possible; use an icon → ?no??o 4 variants possible; use an icon → ?no??o [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodo 2 variants possible; use an icon → onodoo | |||
GlcN-ol | hex | ol | 346 | 79 | h2122h_2*N211112 | 2-amino-2-deoxyglucitol |
D-GlcN-ol ?-GlcN-ol | 206 2 | 206 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo 2 variants possible; use an icon → onoooo | |||
GlcN-onic | hex | opn | 7 | 3 | A2122h_2*N011112 | 2-amino-2-deoxygluconic acid |
?-GlcN-onic D-GlcN-onic | 24 5 | 24 5 | 2 variants possible; use an icon → anoooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O anoooo | |||
GlcN1N | hex | ald | 84 | 60 | ?2122h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) |
b-D-GlcpN1N ?-D-GlcpN1N ?-D-Glc?N1N b-D-Glc?N1N ?-?-Glc?N1N b-?-Glc?N1N a-D-GlcpN1N ?-?-GlcpN1N | 208 57 12 6 5 4 1 1 | 208 57 12 6 5 4 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo 2 variants possible; use an icon → nno??o 2 variants possible; use an icon → nno??o 4 variants possible; use an icon → nno??o 4 variants possible; use an icon → nno??o [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 nnoodo 2 variants possible; use an icon → nnoodo | |||
GlcN3N | hex | ald | 171 | 80 | ?2122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyglucose |
b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N | 102 79 4 1 | 98 79 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnodo 3 variants possible; use an icon → ?nn??o | |||
GlcN3NA | hex | ald | 183 | 68 | ?2122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyglucuronic acid |
b-D-GlcpN3NA a-D-GlcpN3NA ?-D-GlcpN3NA b-L-GlcpN3NA b-?-GlcpN3NA | 175 9 6 2 1 | 146 9 6 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnoda [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda 2 variants possible; use an icon → onnoda | |||
GlcNA | hex | ald | 44 | 25 | ?2122A_2*N111110 | 2-amino-2-deoxyglucuronic acid |
b-D-GlcpNA a-D-GlcpNA a-D-Glc?NA b-D-Glc?NA ?-D-GlcpNA b-L-GlcpNA ?-D-Glc?NA ?-?-Glc?NA | 44 32 1 1 1 1 1 1 | 36 32 1 1 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda 2 variants possible; use an icon → ?no??a 2 variants possible; use an icon → ?no??a [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 3 variants possible; use an icon → ?no??a 4 variants possible; use an icon → ?no??a | |||
Gln | nsu | pep | 6 | 6 | A2ddA_2*N_5*N01220 | glutamine |
L-Gln ?-Gln D-Gln | 17 16 7 | 17 15 7 | [C](=O)(N)[CH2][CH2][C@H](N)[C](=O)O anddN [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O anddN [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O anddN | |||
Glt | nsu* | 0 | 0 | *OCCCCCO*/7=O/3=O02220 | glutaric acid (HOOC-CH2-CH2-CH2-COOH) | |
no configuration variants are populated | addda (acyclic) | |||||
Glu | nsu | pep | 19 | 11 | A2ddA_2*N01220 | glutamic acid |
D-Glu ?-Glu L-Glu | 139 50 27 | 111 39 27 | [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O andda [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O andda [C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O andda | |||
Gly | nsu* | pep | 85 | 39 | Ah_2*N02 | glycine |
Gly | 193 | 163 | [CH2](N)[C](=O)O an | |||
Gro | tri | ol | 1194 | 376 | h2h212 | glycerol |
?-Gro D-Gro L-Gro S-Gro R-Gro | 1214 390 172 31 13 | 977 341 134 20 12 | [CH2](O)[CH](O)[CH2](O) ooo [CH2](O)[C@@H](O)[CH2](O) ooo [CH2](O)[C@H](O)[CH2](O) ooo [CH2](O)[C@@H](O)[CH2](O) ooo [CH2](O)[C@@H](O)[CH2](O) ooo | |||
Gro-al | tri | opn | 18 | 13 | o2h112 | glyceraldehyde |
?-Gro-al L-Gro-al D-Gro-al | 28 2 2 | 28 2 2 | [CH2](O)[CH](O)[CH]=O Aoo [CH2](O)[C@H](O)[CH]=O Aoo [CH2](O)[C@@H](O)[CH]=O Aoo | |||
GroA | nsu | lip | 47 | 31 | A2h012 | glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac |
?-GroA D-GroA L-GroA | 37 36 23 | 37 33 22 | [CH2](O)[CH](O)[C](=O)O aoo [CH2](O)[C@@H](O)[C](=O)O aoo [CH2](O)[C@H](O)[C](=O)O aoo | |||
GroN | tri | ol | 65 | 24 | h2h_2*N212 | 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. |
?-GroN D-GroN L-GroN | 51 5 1 | 46 5 1 | [CH2](O)[CH](N)[CH2](O) ono [CH2](O)[C@@H](N)[CH2](O) ono [CH2](O)[C@H](N)[CH2](O) ono | |||
Gul | hex | ald | 1 | 1 | ?2212h111112 | gulose |
a-L-Gulp ?-D-Gulp a-D-Gulp b-L-Gulp | 5 2 1 1 | 5 2 1 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo | |||
Gul-ol | hex | ol | 0 | 0 | h2212h211112 | gulitol |
no configuration variants are populated | oooooo (acyclic) | |||||
GulA | hex | ald | 31 | 12 | ?2212A111110 | guluronic acid |
a-L-GulpA ?-L-Gul?A a-L-Gul?A b-D-GulpA b-L-GulpA | 76 6 3 2 1 | 62 6 2 2 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda 3 variants possible; use an icon → ?oo??a 2 variants possible; use an icon → ?oo??a [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda | |||
GulN3N | hex | ald | 0 | 0 | ?2212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygulose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
GulN3NA | hex | ald | 11 | 5 | ?2212A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyguluronic acid |
a-L-GulpN3NA ?-L-GulpN3NA b-D-GulpN3NA | 36 2 2 | 35 2 2 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 onnoda | |||
GulNA | hex | ald | 18 | 18 | ?2212A_2*N111110 | 2-amino-2-deoxyguluronic acid |
a-L-GulpNA b-L-GulpNA | 44 1 | 40 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda | |||
Hep | hep | sug | 49 | 13 | alias: heptose | |
a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp | 59 42 20 4 3 2 | 30 23 11 1 1 2 | ??????? ??????? ??????? ??????? ??????? ??????? | |||
HEP | hep* | sug | 8 | 1 | QQQQQQQ | superclass: heptose |
HEP | 35 | 25 | <ANY> | |||
Hex | hex | sug | 6 | 3 | alias: hexose | |
?-?-Hexp a-D-Hexp ?-D-Hex a-?-Hexp ?-?-Hex | 16 3 3 2 2 | 8 2 1 2 2 | ?????? ?????? ?????? ?????? ?????? | |||
HEX | hex* | sug | 52 | 6 | QQQQQQ | superclass: hexose |
HEX | 24 | 10 | <ANY> | |||
Hp | mva* | alk | 0 | 0 | *OCCCCCCC2222223 | heptanol |
no configuration variants are populated | odddddd (acyclic) | |||||
HSer | nsu | pep | 1 | 1 | A2dh_2*N0122 | homoserine |
D-HSer | 4 | 4 | [CH2](O)[CH2][C@@H](N)[C](=O)O ando | |||
Hx | mva* | alk | 6 | 3 | *OCCCCCC222223 | hexanol |
Hx | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd | |||
Hxo | mva* | lip | 33 | 14 | *OCCCCCC/3=O022223 | hexanoic acid |
Hxo | 65 | 43 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd | |||
iBut | mva* | lip | 15 | 6 | *OCCC/4C/3=O0133 | isobutyric acid |
iBut | 59 | 38 | [CH3][CH]([CH3])[C](=O)O addd | |||
iC13 | mva* | lip | 2 | 2 | *OCCCCCCCCCCCC/13C/3=O0222222222133 | iso-tridecanoic acid |
iC13 | 4 | 3 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd | |||
iC15 | mva* | lip | 24 | 11 | *OCCCCCCCCCCCCCC/15C/3=O022222222222133 | iso-pentadecanoic acid |
iC15 | 24 | 24 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd | |||
IdoA | hex | ald | 19 | 8 | ?1212A111110 | iduronic acid |
a-L-IdopA ?-?-Ido?A a-?-IdopA a-D-IdopA ?-?-IdopA | 20 2 1 1 1 | 20 2 1 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 4 variants possible; use an icon → ?oo??a 2 variants possible; use an icon → ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda 2 variants possible; use an icon → ooooda | |||
IdoN3N | hex | ald | 0 | 0 | ?1212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyidose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
iGln | nsu | pep | 1 | 1 | Add2A_4*N_5*N02210 | isoglutamine |
D-iGln ?-iGln | 13 2 | 10 2 | [C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O addnn [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O addnn | |||
Ile | nsu | pep | 1 | 1 | A2ddm_2*N_3*C011233 | isoleucine |
?-Ile L-Ile D-Ile | 9 6 2 | 7 6 2 | 2 variants possible; use an icon → andddd [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O andddd [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O andddd | |||
INO | nsu* | 11 | 3 | QQQQQQ | superclass: any inositol | |
INO | 143 | 141 | <ANY> | |||
iPam | mva* | lip | 2 | 2 | *OCCCCCCCCCCCCCCC/16C/3=O0222222222222133 | isopalmitic acid |
iPam | 20 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
iPr | mva* | alk | 1 | 1 | *OCC/3C133 | isopropanol |
iPr | 3 | 3 | [CH]([CH3])([CH3])O odd | |||
iVl | mva* | lip | 4 | 3 | *OCCCC/5C/3=O02133 | isovaleric acid |
iVl | 19 | 19 | [CH3][CH]([CH3])[CH2][C](=O)O adddd | |||
Kaempferol | nsu* | 5 | 5 | @kaempferol~0000010100011011 | 3,5,7,4'-tetrahydroxyflavone (atom 1 is O) | |
Kaempferol | 272 | 272 | O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDDODD | |||
Kdn | non* | ket | 31 | 19 | A?d21122h002111112 | ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) |
a-Kdnp b-Kdnp b-Kdn? ?-Kdnp ?-Kdn? | 52 25 4 1 1 | 52 25 4 1 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodoodooo 2 variants possible; use an icon → a?do??ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodoodooo 3 variants possible; use an icon → a?do??ooo | |||
Kdo | oct* | ket | 975 | 404 | A?d1122h00211112 | ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) |
a-Kdop ?-Kdo? a-Kdo? ?-Kdop b-Kdop b-Kdo? ?-Kdof b-Kdof a-Kdof | 3233 653 303 277 95 28 9 4 1 | 1971 639 260 209 88 15 9 4 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodoo 3 variants possible; use an icon → a?do??oo 2 variants possible; use an icon → a?do??oo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodoodoo 2 variants possible; use an icon → a?do??oo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) aododooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) aododooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aododooo | |||
Kdo8N | oct* | ket | 3 | 2 | A?d1122h_8*N00211112 | 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid |
a-Kdop8N a-Kdo?8N ?-Kdop8N ?-Kdo?8N | 20 2 1 1 | 20 2 1 1 | [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodon 2 variants possible; use an icon → a?do??on [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodon 3 variants possible; use an icon → a?do??on | |||
Ko | oct* | ket | 47 | 30 | A?11122h00111112 | ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) |
a-Kop ?-Kop a-Ko? ?-Ko? | 175 6 5 2 | 175 6 5 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aoooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) aoooodoo 2 variants possible; use an icon → a?oo??oo 3 variants possible; use an icon → a?oo??oo | |||
Lac | nsu | lip | 146 | 92 | *1OCC^XO*2/4C/3=O013 | lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac |
R-Lac S-Lac ?-Lac | 99 89 65 | 98 88 63 | [CH3][C@@H](O)[C](=O)O aod [CH3][C@H](O)[C](=O)O aod [CH3][CH](O)[C](=O)O aod | |||
Lau | mva* | lip | 367 | 177 | *OCCCCCCCCCCCC/3=O022222222223 | lauric acid (dodecanoic acid) |
Lau | 626 | 503 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddd | |||
LDHEP | hep* | sug | 0 | 0 | QQQQ21Q | superclass: LD-heptose |
no configuration variants are populated | ||||||
LDidoHep | hep* | ald | 3 | 3 | ?12121h1111112 | L-glycero-D-ido-heptose |
a-LDidoHepp | 5 | 5 | [CH2](O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo | |||
LDmanHep | hep* | ald | 1205 | 235 | ?11221h1111112 | L-glycero-D-manno-heptose |
a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 6030 74 49 32 19 | 2317 43 31 30 19 | [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo 2 variants possible; use an icon → ?oo??oo 3 variants possible; use an icon → ?oo??oo [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo | |||
LDmanHep-ol | hep* | ol | 0 | 0 | h11221h2111112 | L-glycero-D-manno-heptitol |
no configuration variants are populated | ooooooo (acyclic) | |||||
Leg | non* | ket | 62 | 32 | A?d21122m_5*N_7*N002111113 | legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) |
a-Legp b-Legp b-Leg? ?-Legp ?-Leg? a-Leg? | 73 13 5 5 4 2 | 72 13 5 5 4 2 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 2 variants possible; use an icon → a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod | |||
Leu | nsu | pep | 8 | 4 | A2ddm_2*N_4*C012133 | leucine |
?-Leu L-Leu D-Leu | 13 8 4 | 13 6 2 | [CH3][CH]([CH3])[CH2][CH](N)[C](=O)O andddd [CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O andddd [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O andddd | |||
Lig | mva* | lip | 5 | 4 | *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222223 | lignoceric acid (tetracosanoic acid) |
Lig | 40 | 40 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddd | |||
Lin | mva* | lip | 14 | 4 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/022222221121122223 | linoleic acid (cis,cis-9,12-octadecadienoic acid) |
Lin | 39 | 27 | [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDddddd | |||
Lincose1SMe6N | non* | ald | 0 | 0 | a211222m_1*SC_6*N111111133 | 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide) |
no configuration variants are populated | hooodnodd (pyranose), hoodonodd (furanose) | |||||
LIP | nsu* | lip | 1326 | 206 | A | superclass: lipid residue |
LIP | 1460 | 837 | <ANY> | |||
LLmanHep | hep* | ald | 144 | 12 | ?22111h1111112 | L-glycero-L-manno-heptose |
a-LLmanHepp | 57 | 12 | [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodoo | |||
Lys | nsu | pep | 33 | 15 | A2dddh_2*N_6*N012222 | lysine |
L-Lys ?-Lys D-Lys | 161 51 4 | 134 39 1 | [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddn [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O andddn [CH2](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O andddn | |||
Lyx | pen | ald | 5 | 4 | ?112h11112 | lyxose |
a-D-Lyxp b-D-Lyxp a-L-Lyxp ?-L-Lyxp | 11 8 4 1 | 10 5 4 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooood [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooood [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooood | |||
Lyx-ol | pen | ol | 10 | 5 | h112h21112 | lyxitol |
D-Lyx-ol | 8 | 8 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooo | |||
LyxN2CMe-onic | hex | opn | 0 | 0 | A512h_2*N_2*C001123 | 2-amino-2-deoxy-2-C-methyllyxonic acid |
no configuration variants are populated | anoood (acyclic) | |||||
Mal | nsu* | 13 | 7 | *OCCCO*/5=O/3=O020 | malonic acid (HOOC-CH2-COOH) | |
Mal | 123 | 122 | [C](=O)(O)[CH2][C](=O)(O) ada | |||
Man | hex | ald | 22435 | 2646 | ?1122h111112 | mannose |
a-D-Manp b-D-Manp a-?-Manp ?-D-Manp a-?-Man? ?-D-Man? b-?-Manp a-D-Man? a-L-Manp ?-?-Manp ?-?-Man? b-?-Man? b-D-Man? a-L-Man? b-D-Manf b-L-Manp a-D-Manf ?-L-Man? ?-L-Manp a-?-Manf b-?-Manf | 20068 4327 753 607 238 177 144 127 96 49 33 29 19 15 10 8 4 3 1 1 1 | 5243 3002 238 387 54 176 118 83 89 41 18 19 19 3 6 8 4 3 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo 2 variants possible; use an icon → oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodo 4 variants possible; use an icon → ?oo??o 3 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → oooodo 2 variants possible; use an icon → ?oo??o [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo 2 variants possible; use an icon → oooodo 4 variants possible; use an icon → ?oo??o 4 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ?oo??o 2 variants possible; use an icon → ?oo??o [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ooodoo 3 variants possible; use an icon → ?oo??o [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo 2 variants possible; use an icon → ooodoo 2 variants possible; use an icon → ooodoo | |||
Man-ol | hex | ol | 102 | 60 | h1122h211112 | mannitol |
D-Man-ol ?-Man-ol L-Man-ol | 144 29 2 | 140 27 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooooo 2 variants possible; use an icon → oooooo [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooooo | |||
Man-onic | hex | opn | 19 | 10 | A1122h011112 | mannonic acid |
D-Man-onic | 16 | 16 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O aooooo | |||
Man1N | hex | ald | 7 | 3 | ?1122h_1*N111112 | 1-amino-1-deoxymannose |
a-D-Manp1N ?-D-Manp1N b-?-Manp1N b-D-Manp1N b-D-Man?1N | 15 12 3 3 1 | 15 12 3 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1 nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 nooodo 2 variants possible; use an icon → nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 nooodo 2 variants possible; use an icon → noo??o | |||
ManA | hex | ald | 48 | 16 | ?1122A111110 | mannuronic acid |
b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA | 106 4 1 1 1 1 | 70 2 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ooooda 3 variants possible; use an icon → ?oo??a [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda 2 variants possible; use an icon → ?oo??a [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooooda | |||
ManN | hex | ald | 613 | 143 | ?1122h_2*N111112 | 2-amino-2-deoxymannose |
b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN | 287 110 28 16 1 | 232 81 7 16 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodo 2 variants possible; use an icon → onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onoodo 2 variants possible; use an icon → onoodo | |||
ManN3N | hex | ald | 0 | 0 | ?1122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxymannose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
ManN3NA | hex | ald | 104 | 36 | ?1122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxymannuronic acid |
b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA | 217 2 1 1 | 150 2 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1 onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda 2 variants possible; use an icon → onnoda | |||
ManNA | hex | ald | 203 | 72 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 176 4 3 2 2 | 153 3 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda 2 variants possible; use an icon → ?no??a 2 variants possible; use an icon → onooda | |||
Mar | mva* | lip | 27 | 6 | *OCCCCCCCCCCCCCCCCC/3=O02222222222222223 | margaric acid (heptadecanoic acid) |
Mar | 38 | 24 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd | |||
Me | mva* | alk | 1471 | 633 | *OC3 | methanol |
Me | 6490 | 3689 | [CH3]O o | |||
Mon | mva* | lip | 13 | 5 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222223 | montanic acid (octacosanoic acid) |
Mon | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddd | |||
mPmN2 | nsu* | pep | 9 | 5 | A2ddd1A_2*N_6*N0122210 | meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
mPmN2 | 61 | 51 | [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddna | |||
mucoIno | nsu* | ino | 0 | 0 | 112112111111 | muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol) |
no configuration variants are populated | oooooo (acyclic) | |||||
Mur | non* | ald | 19 | 14 | ?2122h_2*N_3*OC^RCO/4=O/3C111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) |
b-Murp a-Murp ?-Mur? ?-Murp b-Mur? Mura a-Mur? | 87 78 30 24 5 4 2 | 63 78 26 20 5 4 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 onxododad [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 onxododad 3 variants possible; use an icon → ?nx??odad [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 onxododad 2 variants possible; use an icon → ?nx??odad [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O Anxooodad 2 variants possible; use an icon → ?nx??odad | |||
MVA | mva* | 0 | 0 | superclass: any monovalent residue | ||
no configuration variants are populated | ||||||
Myc | oct* | ald | 0 | 0 | ?2122m_3*NC/2C11111333 | 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose) |
no configuration variants are populated | Aonooddd (acyclic), oonodddd (pyranose), ooododdd (furanose) | |||||
Mycolic | nsu* | lip | 199 | 10 | *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223 | corynomycolic acid (C32) |
Mycolic | 65 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O adoddddddddddddddddddddddddddddd | |||
myoIno | nsu* | ino | 334 | 131 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] |
myoIno | 550 | 547 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo | |||
Myr | mva* | lip | 411 | 177 | *OCCCCCCCCCCCCCC/3=O02222222222223 | myristic acid (tetradecanoic acid) |
Myr | 592 | 483 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddd | |||
Myricetin | nsu* | 1 | 1 | @myricetin~0000010100010001 | 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O) | |
Myricetin | 44 | 44 | O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOOOD | |||
neoIno | nsu* | ino | 0 | 0 | 111222111111 | neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol) |
no configuration variants are populated | oooooo (acyclic) | |||||
Neu | non* | ket | 487 | 128 | A?d21122h_5*N002111112 | neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) |
a-Neup a-Neu? ?-Neup b-Neup ?-Neu? b-Neu? | 1062 18 14 11 4 1 | 772 14 13 11 4 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondooo 2 variants possible; use an icon → a?don?ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?ooo | |||
NH2 | mva* | 123 | 63 | *N | ammonia | |
NH2 | 310 | 213 | [1NH3] n | |||
Nle | nsu | pep | 0 | 0 | A2dddm_2*N012223 | norleucine |
no configuration variants are populated | andddd (acyclic) | |||||
Nno | mva* | lip | 1 | 1 | *OCCCCCCCCC/3=O022222223 | pelargonic acid (nonanoic acid) |
Nno | 9 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddd | |||
Non | non | sug | 0 | 0 | alias: nonose | |
no configuration variants are populated | ????????? (acyclic), ????????? (pyranose), ????????? (furanose) | |||||
NON | non* | sug | 0 | 0 | QQQQQQQQQ | superclass: nonose |
no configuration variants are populated | ||||||
nucA | nsu* | 61 | 11 | a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1111210001 | adenosine (A, bDRibf + 6-aminopurine) | |
nucA | 58 | 45 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xoodoDDDND | |||
nucC | nsu* | 19 | 7 | a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O111120011 | cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) | |
nucC | 64 | 54 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1 xoodoxNDD | |||
nucdA | nsu* | 15 | 3 | ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1211210001 | deoxyadenosine (dA, bD2dRibf + 6-aminopurine) | |
nucdA | 14 | 7 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xdodoDDDND | |||
nucdG | nsu* | 9 | 3 | ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1211200001 | deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) | |
nucdG | 21 | 14 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xdodoNDDND | |||
nucdT | nsu* | 13 | 7 | ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013 | deoxythymidine (dT, bD2dRibf + 5-methyluracil) | |
nucdT | 84 | 59 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xdodoNNDDd | |||
nucdU | nsu* | 13 | 2 | ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O121120011 | deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) | |
nucdU | 3 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xdodoxNDD | |||
nucG | nsu* | 40 | 7 | a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1111200001 | guanosine (G, bDRibf + 2-amino-6-hydroxypurine) | |
nucG | 66 | 56 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xoodoNDDND | |||
nucT | nsu* | 17 | 4 | a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013 | thymidine (T, bDRibf + 5-methyluracil) | |
nucT | 31 | 21 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xoodoNNDDd | |||
nucU | nsu* | 40 | 16 | a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O111120011 | uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) | |
nucU | 140 | 134 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xoodoxNDD | |||
Nva | nsu | pep | 0 | 0 | A2ddm_2*N01223 | norvaline |
no configuration variants are populated | anddd (acyclic) | |||||
Oc | mva* | alk | 20 | 8 | *OCCCCCCCC22222223 | octanol |
Oc | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddd | |||
Oco | mva* | lip | 53 | 16 | *OCCCCCCCC/3=O02222223 | octanoic acid |
Oco | 79 | 60 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd | |||
Oct | oct | sug | 0 | 0 | alias: octose | |
no configuration variants are populated | ???????? (acyclic), ???????? (pyranose), ???????? (furanose) | |||||
OCT | oct* | sug | 0 | 0 | QQQQQQQQ | superclass: octose |
no configuration variants are populated | ||||||
Ole | mva* | lip | 42 | 14 | *OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223 | oleic acid (cis-9-octadecenoic acid) |
Ole | 119 | 99 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd | |||
Oli | hex | ald | 14 | 10 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
b-D-Olip b-?-Olip a-L-Olip a-D-Olip ?-D-Oli? a-?-Olip ?-D-Olip | 314 39 20 11 2 1 1 | 211 22 19 11 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 2 variants possible; use an icon → odoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd 3 variants possible; use an icon → ?do??d 2 variants possible; use an icon → odoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 odoodd | |||
Orn | nsu | pep | 5 | 2 | A2ddh_2*N_5*N01222 | ornithine |
L-Orn D-Orn | 3 2 | 3 1 | [CH2](N)[CH2][CH2][C@H](N)[C](=O)O anddn [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O anddn | |||
Ors | nsu* | 15 | 13 | @orsellinic~00101003 | 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7 | |
Ors | 49 | 38 | [C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O DODODDad | |||
P | nsu* | 5396 | 1438 | *OPO*/3O/3=O | phosphoric acid | |
P | 11681 | 6345 | [1P](O)(O)(O)=O a | |||
Pam | mva* | lip | 344 | 138 | *OCCCCCCCCCCCCCCCC/3=O0222222222222223 | palmitic acid (hexadecanoic acid) |
Pam | 644 | 541 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd | |||
Par | hex* | ald | 83 | 16 | ?2d22m112113 | 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll |
a-Parp b-Parf b-Parp a-Parf ?-Par? a-Par? ?-Parp | 44 11 9 3 2 2 1 | 39 11 9 3 2 2 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1 oododd [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 ooddod 2 variants possible; use an icon → ?od??d 2 variants possible; use an icon → ?od??d [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 oododd | |||
Pau4CHe | oct | ald | 25 | 10 | ?d112m_4*1CC/2O*212101313 | 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) |
a-L-Paup4CHe | 23 | 23 | [CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O odooddod | |||
Pen | pen | sug | 0 | 0 | alias: pentose | |
no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
no configuration variants are populated | ||||||
Phe | nsu | pep | 8 | 4 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111 | phenylalanine |
D-Phe ?-Phe L-Phe | 43 25 11 | 43 21 11 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDDDD [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDDDD [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDDDD | |||
PhNO2 | mva* | 1 | 1 | *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O011011 | @paranitrolhenol~ | |
PhNO2 | 5 | 5 | [CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O) ODDxDD | |||
phSph | nsu* | sph | 4 | 2 | *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 | any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) |
phSph | 22 | 22 | <ANY> | |||
phSphC18 | nsu* | sph | 66 | 21 | *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2211122222222222223 | phytosphingosine |
phSphC18 | 209 | 209 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddd | |||
phSphC20 | nsu* | sph | 12 | 3 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*221112222222222222223 | icosaphytosphingosine |
phSphC20 | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddddd | |||
phSphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223 | phytosphingosine C22 |
no configuration variants are populated | onoodddddddddddddddddd (acyclic) | |||||
Phthi | mva* | lip | 7 | 2 | *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O001121222222222222222223333 | +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid) |
Phthi | 12 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O aDDdddddddddddddddddddddddd | |||
Ply | nsu | pep | 0 | 0 | A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O012222011213 | pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine) |
no configuration variants are populated | andddnNnddNd (acyclic) | |||||
Pp | mva* | 45 | 12 | *OCCC/3=O023 | propanoic acid | |
Pp | 82 | 43 | [CH3][CH2][C](=O)O add | |||
Pr | mva* | alk | 12 | 8 | *OCCC223 | propanol |
Pr | 63 | 63 | [CH3][CH2][CH2]O odd | |||
Pro | nsu | pep | 4 | 2 | A2ddh_2-5*N*01222 | proline |
?-Pro L-Pro D-Pro | 82 11 5 | 40 6 5 | [CH2]1[CH2][CH2][CH](N1)[C](=O)(O) anddx [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O) anddx [CH2]1[CH2][CH2][C@@H](N1)[C](=O)(O) anddx | |||
Pro-5-oxo | nsu | 0 | 0 | AxddA_2-5*N*01220 | 5-oxoprolin (pyroglutamic acid, pidolic acid) | |
no configuration variants are populated | anddN (acyclic) | |||||
Protopanaxadiol20s | nsu* | 16 | 6 | @20S-protopanaxadiol~221012201021102213303221033333 | 20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png | |
Protopanaxadiol20s | 76 | 76 | O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C ddoddddddddodddddddodddDDddddd | |||
Protopanaxatriol20s | nsu* | 5 | 5 | @20S-protopanaxatriol~221011201021102213303221033333 | 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol) | |
Protopanaxatriol20s | 38 | 38 | O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O ddoddodddddodddddddodddDDddddd | |||
Pse | non* | ket | 157 | 68 | A?d22111m_5*N_7*N002111113 | pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) |
b-Psep a-Psep ?-Psep ?-Pse? a-Pse? b-Pse? | 107 65 18 15 9 7 | 103 63 18 15 7 5 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 2 variants possible; use an icon → a?don?nod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod | |||
Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
Pyr | nsu | 526 | 245 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
?-Pyr R-Pyr S-Pyr | 268 175 171 | 234 161 164 | [CH3][C](O)(O)[C](=O)O aAd [CH3][C](O)(O)[C](=O)O aAd [CH3][C](O)(O)[C](=O)O aAd | |||
Quercetin | nsu* | 85 | 24 | @quercetin~0000010100010011 | 3,5,7,3',4'-pentahydroxyflavone | |
Quercetin | 286 | 285 | O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOODD | |||
Qui | hex | ald | 4 | 3 | ?2122m111113 | 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose) |
b-D-Quip a-L-Quip ?-D-Qui? a-D-Quip b-L-Quip b-D-Qui? ?-D-Quip | 204 14 7 5 3 1 1 | 177 14 7 5 3 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd 3 variants possible; use an icon → ?oo??d [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd 2 variants possible; use an icon → ?oo??d [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd | |||
Qui-ol | hex | ol | 0 | 0 | h2122m211113 | 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol |
no configuration variants are populated | oooood (acyclic) | |||||
Qui1N4N | hex | ald | 2 | 1 | ?2122m_1*N_4*N111113 | 1,4-diamino-1,4,6-trideoxyglucopyranose |
b-D-Quip1N4N | 1 | 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1 noondd | |||
Qui3N | hex | ald | 74 | 57 | ?2122m_3*N111113 | 3-amino-3,6-dideoxyglucose |
b-D-Quip3N a-D-Quip3N b-L-Quip3N b-D-Qui?3N b-?-Quip3N ?-D-Qui?3N ?-D-Quip3N a-L-Quip3N a-?-Quip3N | 142 45 16 2 2 2 2 1 1 | 129 45 9 2 2 2 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 2 variants possible; use an icon → ?on??d 2 variants possible; use an icon → oonodd 3 variants possible; use an icon → ?on??d [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd 2 variants possible; use an icon → oonodd | |||
Qui4N | hex | ald | 85 | 48 | ?2122m_4*N111113 | 4-amino-4,6-dideoxyglucose (viosamine if D) |
b-D-Quip4N a-D-Quip4N ?-D-Quip4N b-D-Qui?4N b-?-Quip4N ?-?-Quip4N a-D-Qui?4N ?-D-Qui?4N | 181 37 8 4 2 2 1 1 | 178 36 8 4 2 2 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon?d 2 variants possible; use an icon → ooondd 2 variants possible; use an icon → ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 2 variants possible; use an icon → ?oon?d | |||
QuiN | hex | ald | 286 | 147 | ?2122m_2*N111113 | 2-amino-2,6-dideoxyglucose |
b-D-QuipN a-L-QuipN a-D-QuipN ?-D-QuipN b-L-QuipN ?-D-Qui?N ?-?-QuipN b-?-QuipN | 259 125 111 16 9 6 2 2 | 254 87 103 13 9 6 2 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd 3 variants possible; use an icon → ?no??d 2 variants possible; use an icon → onoodd 2 variants possible; use an icon → onoodd | |||
QuiN1N4N | hex | ald | 1 | 1 | ?2122m_1*N_2*N_4*N111113 | 1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans) |
b-D-QuipN1N4N a-D-QuipN1N4N | 2 1 | 2 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](N)1 nnondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1 nnondd | |||
QuiN4N | hex | ald | 268 | 115 | ?2122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) |
b-D-QuipN4N a-D-QuipN4N ?-D-QuipN4N ?-D-Qui?N4N a-D-Qui?N4N ?-?-QuipN4N a-?-QuipN4N a-L-QuipN4N | 211 86 7 5 3 2 1 1 | 206 83 7 5 3 2 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd 2 variants possible; use an icon → ?non?d [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 2 variants possible; use an icon → onondd 2 variants possible; use an icon → onondd [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd | |||
QuiN4N-ol | hex | ol | 1 | 1 | h2122m_2*N_4*N211113 | 2,4-diamino-2,4,6-trideoxyglucitol |
D-QuiN4N-ol | 2 | 2 | [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O) ononod | |||
Rha | hex | ald | 5432 | 1374 | ?1122m111113 | 6-deoxymannose (rhamnose) |
a-L-Rhap a-D-Rhap b-L-Rhap ?-L-Rhap ?-?-Rhap b-D-Rhap a-?-Rhap ?-L-Rha? a-L-Rha? b-?-Rhap ?-?-Rha? b-L-Rha? ?-D-Rha? L-Rhaa a-?-Rha? b-?-Rha? ?-D-Rhap b-L-Rhaf a-D-Rha? | 9687 690 613 176 175 128 116 81 33 19 17 4 4 4 3 3 2 1 1 | 5946 296 553 126 78 107 69 81 32 15 14 4 4 4 3 3 2 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd 2 variants possible; use an icon → oooodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd 2 variants possible; use an icon → oooodd 3 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → oooodd 6 variants possible; use an icon → ?oo??d 2 variants possible; use an icon → ?oo??d 3 variants possible; use an icon → ?oo??d [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O Aooood 4 variants possible; use an icon → ?oo??d 4 variants possible; use an icon → ?oo??d [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodd [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodod 2 variants possible; use an icon → ?oo??d | |||
Rha-ol | hex | ol | 7 | 6 | h1122m211113 | 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?) |
L-Rha-ol ?-Rha-ol D-Rha-ol | 33 8 3 | 33 8 3 | [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooood 2 variants possible; use an icon → oooood [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooood | |||
Rha3CMe | hep | ald | 3 | 2 | ?1522m_3*C1101133 | 3-C-methylrhamnose (evalose) |
b-D-Rhap3CMe a-L-Rhap3CMe b-?-Rhap3CMe | 5 3 2 | 3 3 1 | [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 ooooddd [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 ooooddd 2 variants possible; use an icon → ooooddd | |||
Rha3N | hex | ald | 13 | 7 | ?1122m_3*N111113 | 3-amino-3,6-dideoxymannose (mycosamine if D) |
b-D-Rhap3N | 13 | 13 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1 oonodd | |||
Rha4N | hex | ald | 265 | 29 | ?1122m_4*N111113 | 4-amino-4,6-dideoxymannose (perosamine if D) |
a-D-Rhap4N b-D-Rhap4N a-L-Rhap4N a-D-Rha?4N a-?-Rhap4N ?-D-Rhap4N | 425 19 16 10 7 1 | 179 19 12 4 3 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1 ooondd [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ?oon?d 2 variants possible; use an icon → ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[CH](O)1 ooondd | |||
RhaN | hex | ald | 15 | 8 | ?1122m_2*N111113 | 2-amino-2,6-dideoxymannose |
a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N | 8 3 3 1 | 8 3 2 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodd 3 variants possible; use an icon → ?no??d | |||
RhaN3N | hex | ald | 12 | 8 | ?1122m_2*N_3*N111113 | 2,3-diamino-2,3,6-trideoxymannose |
b-L-RhapN3N ?-L-RhapN3N b-D-RhapN3N | 20 1 1 | 20 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1 onnodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 onnodd [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnodd | |||
RhaN4N | hex | ald | 2 | 2 | ?1122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxymannose |
a-D-Rha?N4N a-D-RhapN4N b-D-RhapN4N | 1 1 1 | 1 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 ?non?d [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1 onondd | |||
Rho | hex* | ald | 14 | 10 | ?dd21m122113 | 2,3,6-trideoxy-L-threo-hexose (rhodinose) |
a-Rhop b-Rhop | 47 2 | 32 2 | [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1 oddodd | |||
Rhon | oct | ald | 3 | 3 | ?d112m_3*NC/2C12111333 | 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine) |
a-L-Rhonp ?-D-Rhonp a-D-Rhonp | 29 1 1 | 24 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1 odnodddd [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1 odnodddd [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1 odnodddd | |||
Rib | pen | ald | 367 | 159 | ?222h11112 | ribose |
b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf ?-D-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribp | 298 64 45 5 5 4 4 2 1 1 | 242 61 43 5 5 4 4 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood 3 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ooodo 2 variants possible; use an icon → ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ooodo 2 variants possible; use an icon → ooood 2 variants possible; use an icon → ooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooood | |||
Rib-ol | pen | ol | 326 | 145 | h222h21112 | ribitol |
D-Rib-ol ?-Rib-ol | 312 149 | 263 127 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ooooo 2 variants possible; use an icon → ooooo | |||
RibA | pen | ald | 1 | 1 | ?222A11110 | riburonic acid |
a-D-RibfA ?-D-RibfA | 2 1 | 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 oooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 oooda | |||
Ricn | nsu* | lip | 0 | 0 | *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O022222221121222223 | ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid) |
no configuration variants are populated | adddddddDDdodddddd (acyclic) | |||||
RR3HO3MePro-5-oxo | nsu* | 2 | 1 | A26dA_2-5*N*_3*C010203 | (2R,3R)-3-hydroxy-3-methyl-5-oxoproline | |
RR3HO3MePro-5-oxo | 3 | 3 | [C](=O)1[CH2][C@@]([CH3])(O)[C@@H](N1)[C](=O)(O) anodNd | |||
RRCetLys | nsu* | pep | 0 | 0 | A2dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) |
no configuration variants are populated | andddnaxd (acyclic) | |||||
RRDhpa | nsu* | lip | 2 | 2 | *1OC^RCC^RCC/4O*2/6O*4/3=O01213 | 2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
RRDhpa | 2 | 2 | [CH3][C@@H](O)[CH2][C@@H](O)[C](=O)O aodod | |||
RRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol) |
no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
RRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | RR-sphinganine C22 |
no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
Rul | pen | ket | 0 | 0 | h?22h20112 | erythro-pent-2-ulose (ribulose) |
no configuration variants are populated | oxooo (acyclic), ooood (furanose) | |||||
S6Fuc | hex | ald | 1 | 1 | ?2112m_6*SO/2=O/2=O111112 | 6-sulphofucose (with C-S bond) |
b-D-S6Fucp | 3 | 3 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
S6Qui | hex | ald | 1 | 1 | ?2122m_6*SO/2=O/2=O111112 | 6-sulphoquinovose (with C-S bond) |
a-D-S6Quip a-D-S6Qui? b-D-S6Quip | 8 3 2 | 8 3 2 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodx 2 variants possible; use an icon → ?oo??x [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx | |||
S | nsu* | 315 | 57 | *OSO*/3=O/3=O | sulfuric acid | |
S | 716 | 412 | [1S](O)(O)(=O)=O a | |||
Sal | nsu* | 3 | 1 | *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O0011110 | 2-hydroxybenzoic acid (salicylic acid) | |
Sal | 24 | 24 | [CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O DODDDDa | |||
Sec | nsu | pep | 0 | 0 | A2h_2*N_3*Se012 | selenocysteine |
no configuration variants are populated | anh (acyclic) | |||||
Ser | nsu | pep | 74 | 37 | A2h_2*N012 | serine |
?-Ser L-Ser D-Ser | 176 92 9 | 129 70 7 | [CH2](O)[CH](N)[C](=O)O ano [CH2](O)[C@H](N)[C](=O)O ano [CH2](O)[C@@H](N)[C](=O)O ano | |||
Sor | hex | ket | 3 | 2 | h?212h201112 | sorbose (xylo-hex-2-ulose) |
a-L-Sorf b-D-Sorp | 3 1 | 3 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O) oooood | |||
Sph | nsu* | sph | 25 | 10 | *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 | any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) |
Sph | 36 | 36 | <ANY> | |||
SPH | nsu* | lip | 5 | 3 | @SPHINGOID | superclass: sphyngoid |
SPH | 6 | 6 | <ANY> | |||
SphC16 | nsu* | sph | 5 | 3 | *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*22111122222222223 | hexadecasphingosine |
SphC16 | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddd | |||
SphC18 | nsu* | sph | 11 | 5 | *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | sphingosine |
SphC18 | 172 | 171 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddd | |||
SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | sphingosine C22 |
no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
Sphd | nsu* | sph | 24 | 10 | *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 | any 4E,8E-sphingadienine |
Sphd | 35 | 35 | <ANY> | |||
SphdC18 | nsu* | sph | 5 | 3 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2211112211222222223 | 4E,8E-sphingadienine |
SphdC18 | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDddddddddd | |||
Spht | nsu* | sph | 6 | 2 | *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 | any 4E,8E,10E-sphingatrienine |
Spht | 5 | 5 | <ANY> | |||
SR9b1SphdC18 | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2211112210222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17 |
SR9b1SphdC18 | 6 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDddddddddd | |||
SR9b1SphdC19 | nsu* | sph | 131 | 37 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 |
SR9b1SphdC19 | 112 | 112 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDdddddddddd | |||
SRCetLys | nsu* | pep | 15 | 5 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
SRCetLys | 9 | 9 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O andddnaxd | |||
SRDhpa | nsu* | lip | 1 | 1 | *1OC^SCC^RCC/4O*2/6O*4/3=O01213 | 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
SRDhpa | 5 | 5 | [CH3][C@@H](O)[CH2][C@H](O)[C](=O)O aodod | |||
SRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) |
no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
SRSphnC18 | nsu* | sph | 6 | 4 | *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223 | SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) |
SRSphnC18 | 18 | 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O onoddddddddddddddd | |||
SRSphnC20 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*221122222222222222223 | SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol) |
no configuration variants are populated | onoddddddddddddddddd (acyclic) | |||||
SRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | SR-sphinganine C22 |
no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
SS3,5HOHex | nsu* | lip | 6 | 2 | *1OCCC^SCC^SC/7O*5/5O*3/3=O021213 | 3S,5S-dihydroxyhexanoic acid |
SS3,5HOHex | 7 | 7 | [CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O adodod | |||
SSCetLys | nsu* | pep | 1 | 1 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
SSCetLys | 7 | 7 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O andddnaxd | |||
Ste | mva* | lip | 142 | 49 | *OCCCCCCCCCCCCCCCCCC/3=O022222222222222223 | stearic acid (octadecanoic acid) |
Ste | 232 | 194 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddd | |||
Subst1 | * | 269 | 128 | @Subst1 | alias: another substituent | |
peptidoglycan hydroxypyridylhomothreonine < untitled 0 > fusicoccin A aglycon sordaricin glutaminol 2-methylhexa-2Z,4Z-dienoic acid < untitled 1 > 2R,31-dihydroxy dotriacontanoic acid 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid gabosine E 5-(hydroxymethyl)benzene-1,3-diol (2S,3R,4R)-4-hydroxysphinganine-C18 2,5-dihydroxyterephthalic acid 2-methylhexa-2Z,4E-dienoic acid 6-amino-hexanol fusicoccin Q aglycon ISIR-050 aglycon sordaricin B hexa-2Z,4E-dienoic acid (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid 16-O-demethyl 3-epifusicoccin J aglycon 2,3-dihydroxy-undec-4-enoic acid 2,4-dihydroxyhexanedioic acid 2-((S)-oxiran-2-yl)propane-1,2-diol 2-amino-6-methyldec-6-en-1-ol 2-methylhexa-2E,4E-dienoic acid 2-methylhexa-2E,4Z-dienoic acid 2R-hydroxy-pentadec-3E-enoic acid 3,4-dihydroxybenzoic acid, protocatehuic acid 3-methylbut-2-en-1-ol 3-α-hydroxyfusicoccin J aglycon 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 5-pentylbenzene-1,3-diol 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid deacetylfusicoccin A aglycon FC-THF aglycon fusicoccin R aglycon ISIR-005 aglycon tyramine (2E,4E)-7-hydroxydeca-2,4-dienoic acid (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (2R,3R)-2-methylbutane-1,2,3-triol (2S)-4-amino-2-hydroxybutanoic acid (2S)-sphinganine-C23 (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (2S,3R,7E)-7-methyl-7-sphingenine-C11 (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid 2,3-butanediol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-methylbut-3-en-2-ol 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 2R-hydroxynonadecanoic acid 4,6-dimethyl-2-hydroxypyrimidine 5-aminopentanol 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid 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)) O-antigen (ID11207) O-linked carbamic acid sebacic acid TBDPS β-D-1-deoxy-amicetose | 43 20 17 16 12 10 9 9 8 8 8 5 4 4 4 4 4 4 4 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@](COC(C)=O)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES NC(=O)CC{4}C(N){5}CO SMILES C\C=C/C=C(/C)\{1}C(=O)O SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES CCCCCCCCCCCCCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO SMILES O=C(O)c1cc(O)c({7}C(=O)O)cc1O SMILES C/C=C/C=C(/C)\{1}C(=O)O SMILES O{1}CCCCCC{6}N SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES COC{3}[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/{9}[C@H](O){8}[C@@H](O)[C@H]3C SMILES CC(C)/C3=C/[C@@H]2C[C@]4({15}C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2({17}CO)[C@]34{13}C(=O)O SMILES C/C=C/C=C\{1}C(=O)O SMILES C/C(CCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C){1}C(=O)O SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES CCCCCC/C=C/C(O)C(O){1}C(=O)O SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O SMILES C{2}C(O)([C@H]1OC1){1}CO SMILES CCC/C=C(C)/CCC{2}[C@@H](N){1}CO SMILES C\C=C/C=C(/C)/{1}C(=O)O SMILES C/C=C/C=C(\C)\{1}C(=O)O SMILES CCCCCCCCCCC/C=C/[C@@H](O)C{1}(O)=O SMILES O={7}C(O)C1=CC(O)=C(O)C=C1 SMILES O{1}C/C=C(C)/C SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES CC(CCC(O)C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1 SMILES O{1}C1=CC(CCCCC)=C{3}C(O)=C1 SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({15}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES COC[C@@H]3CCC\4C{8}[C@H](O){9}[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34 SMILES C[C@@H]({17}CO)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES COC[C@@H]2CCC\3C{8}[C@H](O){9}[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23 SMILES N{1}CCc1cc{6}c(O)cc1 SMILES CCC{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O SMILES CCC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C{3}[C@H]({2}[C@@](O)(C){1}CO)O SMILES O={1}C(O)[C@@H](O)CCN SMILES O{1}C{2}[C@H](N){3}C(O)CCCCCCCCCCCCCCCCCCCC SMILES CCCCCCCCC/C(C)=C/C/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES C/C(CCCCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCC/C=C(C)/CCC{3}[C@H]({2}[C@H]({1}CO)N)O SMILES O={6}C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N SMILES O{3}C({2}[C@H]({1}CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO SMILES C/C(=C/C(=O)/C=C/C(C)O){1}C(=O)O SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)(C)=O)C{11}CO SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)C)C{11}CO SMILES C{2}C(O)C(O)C SMILES O{7}C(CCCC[C@H](N){1}C(O)=O)=O SMILES C{2}C(C=C)(C)O SMILES CCCCC{21}[C@H](O)CCC{17}[C@@H](O){16}[C@@H](O)CCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES Cc1cc(C)n{2}c(O)n1 SMILES {5}NCCCCC{1}O SMILES C/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES 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 C({1}O)(N)=O SMILES O={1}C(O)CCCCCCCC{10}C(=O)O SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 | ||||
Subst2 | * | 125 | 38 | @Subst2 | alias: another substituent | |
linker carbamic acid methyl ester uracil-5-carboxylic acid 5-hydroxymethyluracil thymine uracil 25-hydroxy-hexacosanoic acid < untitled 0 > < untitled 1 > 3S-hydroxy-L-asparagine 5-(hydroxymethyl)benzene-1,3-diol isolauric acid < untitled 2 > < untitled 3 > (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid 15-hydroxypentadecanoic acid 2,4,6,8-tetramethylhexacosanoic acid 2-(p-tolyl)ethylamine 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxybenzyl alcohol 6-deoxy-HexN biotin C31-HPA heptylamine, 1-aminoheptane isononanoic acid (iso-9:0) < untitled 4 > < untitled 5 > | 43 12 12 8 8 8 3 3 3 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES CO{1}C(N)=O SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES Cc1c{1}[nH]c(=O)[nH]c1=O SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES CC(C)CCCCCCCC{1}C(=O)O SMILES C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\{1}CO SMILES {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O SMILES Cc1ccc(C{1}CN)cc1 SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O SMILES OCc1{7}cc(O)cc(O){2}c1 SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES 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 SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O | ||||
Subst3 | * | 12 | 3 | @Subst3 | alias: another substituent | |
4-hydroxyphenyl-glycine 2-(4-fluorophenyl)ethanamine < untitled 0 > | 2 1 1 | SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1 SMILES N{1}CCc1ccc(F)cc1 SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O | ||||
Subst4 | * | 3 | 2 | @Subst4 | alias: another substituent | |
3-chloro-4-hydroxyphenyl-L-glycine < untitled 0 > | 2 1 | SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1 SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1{6}C(N)=O | ||||
Subst5 | * | 0 | 0 | @Subst5 | alias: another substituent | |
no alias variants are populated | ||||||
Subst | * | 3210 | 1509 | @Subst | alias: another substituent | |
2-aminobenzamide 2-aminopyridine adenine O-methyl phosphamide (OHPO(NH2)OMe) 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] sordaricin phloretin protein ginsenoside Rh2(R) aglycon 2-methylbut-3-en-2-ol cholesterol < untitled 0 > 3,5-dihydroxydecanoic acid 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol 2-heptyl-4,6-dihydroxybenzoic acid biotin-PEG6-amine Ac or O-linked Cm β-sitosterol cotylenol isopimara-7,15-diene-2α,3β,19-triol isopimara-7,15-diene-3β,19-diol 3-aminopropanol ergosterol propanolamine rogerson aglycon (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one emodin paulic acid polypeptide α-1,6-mannan backbone (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol caloporoside aglycon egonol flavonol naringenin luteolin mycosporine 4-methylumbelliferone, hymecromone daidzein O-antigen (ID 11994) OPS linker hypoxanthine (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 genistein HT2 toxin kijanolide N-methyl-4-propyl-L-proline (R)-3-aminobutyric acid (Z)-N-hydroxybut-3-enimidothioic acid 16-hydroxyisopimar-7-en-19-oic acid 2-methyl-hypoxanthine 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol epipyrone aglycon pinoresinol purine < untitled 1 > unidentified C4H8N5 zearalenone (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 17-hydroxy-ricinoleic acid 17-hydroxyoctadec-9E-enoic acid 2,2-dihydroxypropane 6,8-dihydroxy-3-hydroxymethylisocoumarin cytogenin eriodictyol F-16438 A aglycon heptane-1,2,3,4,5,6,7-heptol phialotide A, B, C, D aglycon repeating units of teichoic acid (IDs 12361-12363) virescenoside V, Z14 aglycon (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol 2-methylbenzene-1,4-diol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid ascosteroside C aglycon (2R,3S,4E)-4-sphingenine-C18 3,4'-dihydroxyflavone 4'-hydroxy-6-methylflavone 4,15'-dihydroxyfarnesyltoluquinol 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 6-hydroxyflavone 6-hydroxypurine 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7-hydroxyflavone 7-oxoisopimara-8(9),15-diene-3β,19β-diol 8-hydroxy-6-methylflavone citronellal corynomycolic acid ECA (ID 32158) erinacine A aglycon mogrol O-antigen phenylacetic acid phialotide F, G, H aglycon R-(-)-mellein resveratrol tetradecane-1,13-diol (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 16-hydroxynorisopimar-7-en-4-ol 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-hydroxyoleic acid 3-phenylpropanoic acid 9-decen-1-ol cerebronic acid deoxyneofusapyrone aglycon dimerumic acid epicoccamide A, B, C aglycon fusapyrone aglycon nicotinic acid nicotinic acid (N-linked) oleandolide oxalic acid piceol < untitled 2 > teichoic acid (ID 12057) tyrosol xanthohumol (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (R)-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 11-chloroarcyriaflavin A 2'-hydroxyflavone 2,4-dihydroxyphenol 2-hydroxyoctadeca-6,10-dienoic acid 2R-hydroxy-tetracos-17Z-enoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 3',4'-dihydroxyflavone 3,6-diisopropylpyrazine-2,5-diol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 4'-hydroxyflavone 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 5,4'-dihydroxyflavone 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,8-dihydroxy-3-methylisocoumarin acremonin A akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon alaninol alternariol arcyriaflavin A arm-biotin branched arabinan burnettramic acid A aglycon C28-HPA carnemycin A, B, C aglycon citral colletobredin aglycon dermocybin diorcinol dioxolane derivative dolichol flavaprenin fusicoccin Q aglycon galactomannan honokiol imperialine malfilamentoside A aglycon malvidin-4-vinylcatechol naphtalene-1,6-diol naphthalene-1,8-diol oxidized xylose deuterated derivative propane-1,1,2,3-tetraol protein (VSG) pyridin-1-ium-3-carboxamide sandaracopimara-8(14),15-diene-3β,7α,19-triol < untitled 3 > sporuloside aglycon stillingic acid taurine trichobrasilenol unspecified moiety uracil virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon (+)-corynomycolic acid (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid 2,3-butanediol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-hydroxy-21-methyltricosanoic acid 25R-furost-5-en-3β,22α,26-triol 3,5,7-trihydroxy-coumarin 3,7β-dihydroxy-18β-glycyrrhetinic acid 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid aspergillusene A biotin brassicasterol chrysin djalonensone dodecan-2S-ol ent-16β-hydroxybeyeran-19-oic acid erinacine B aglycon erinacine C aglycon erinacine Q aglycon fomitoside H, I aglycon fomitoside K aglycon iezoside aglycon isoxanthohumol lumichrome metacrylic acid N-methyl-L-proline neosolaniol peptide pinocembrin propane-2,2-diol scirpenol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > stemphol tetradecan-2-ol tetradecane-2,13-diol urdamycinone E aglycon virgineone aglycon α-mycolic acid (+)-taxifolin (2-hydroxyethyl)trimethylammonium (2-methoxy-6-vinylphenyl)methanol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (Z)-6-hydroxyaurone 1,2-dehydrovirgineone aglycon 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-O-demethyl 3-epifusicoccin J aglycon 18-hydroxylinoleic acid 19-hydroxyisopimara-7,15-dien-3-one 2',5'-dihydroxyflavanone 2'-hydroxyflavanol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4,5-trimethylresorcinol 2,4-dihydroxybenzophenone 2,5,6-trimethylresorcinol 2,5-dimethylresorcinol 2,6-naphthalenediol 2-(2-hydroxyphenyl)-ethanol 2-(2-hydroxyphenyl)acetic acid 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-chloroadenine 2-deoxystreptamine 2-octyl-4,6-dihydroxybenzoic acid 2-phenyl-4-hydroxy-6-methylchromane 22-dihydroergosterol 2E,4E-decadienoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 3'-hydroxyflavanol 3,15,16-trihydroxyhexadecanoic acid 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,4-dehydro-6-hydroxymellein 3,4-dihydroxybenzaldehyde 3,5,7-trihydroxychromone 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3-aminobutyric acid 3-hydroxy-26-oxo-kijanolide 3-methoxy-8-methylnaphthalene-1,2-diol 4',5'-dihydro-4'-hydroxyascochlorin 4'-hydroxy-6-methylflavanone 4'-hydroxyflavanone 4,8-dihydroxy-3-methyl-dihydroisocumarin 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 5,6,8-trihydroxy-3-methylisocoumarin 5,8-tetradecadienoic acid 5-hydroxy-2-decenoic acid 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6-hydroxyflavanone 7-hydroxy-4-methylcoumarin 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methylocta-2Z,4E-dienoic acid 9-dehydroxyeurotinone a-pyrrolidinose form of Pse5Ac7NR3HOBut acrylic acid Am,1-cyclo-D-ManaN3NAmA aquayamycin-type angucycline baicalein burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 carnemycin H aglycon caryan (ID 12525) chrysopanol cichorigenin cladosporin colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon cotylenol epimer curcumin C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 deca-4,6,8-triyne-1-ol desmethylasporyergosterol desmethylasporyergosteron di(2-hydroxyethyl)amine dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon enfumafungin aglycon epifusicoccin H aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon eurobenzophenone C fisetin fomitoside E aglycon formononetin 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 geraniol gliocladinin C aglycon glucan moiety gotjawaside aglycon H or O-methyl phosphamide H or O-methylphosphamide halorosellin B aglycon hydroquinone TIIA 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 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 30648) O-antigen ID 11706 O-antigen ID 11708, 11710 octadec-9E-ene-1,18-diol octadecane-1,2-diol orthosporin phenylethanol phialotide E aglycon questin R-(-)-5-hydroxymellein resorcinoside A aglycon rubrofusarin Saccharomyces glycoprotein scyllo-quercitol (1-deoxy-scyllo-inositol) < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > solasodine sordarin C aglycon sordarin E aglycon sporormielloside aglycon sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon stigmasterol teichulosonic acid (ID 11779) unidentified 12-hydroxytridecenoic acid urdamycinone B aglycon vibo-quercitol (1-deoxy-myo-inositol) virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z5 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon xylapapuside B aglycon (+)-abscisic acid (10E,12Z)-carnemycin B aglycon (10Z,12E)-carnemycin B aglycon (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (2R,3E)-2-hydroxy-3-decenoic acid (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S) or (2R) O-methylphosphamide (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,4S)-N-(1-carboxyethyl)alanine (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (E)-2-ethylbut-2-enoic acid (E,E)-farnesol (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3-hydroxyundecanoic acid (S)-torosachrysone (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one -3,4)aDGlcp(1- moiety 1,11-dichloroarcyriaflavin A 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxyversicolorin B 1-tetradecanol 10'-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) 14R-hydroxypalmitic acid 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 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-nonyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-phenylethanamine 2-sulfomalonic acid 21β-hydroxyursolic acid 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 23-amino-tetracosane-2,3,22-triol 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxynonadecanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3'-hydroxy-6-hydroxymethylflavanone 3,4-dihydroxybenzoic acid, protocatehuic acid 3,5-dihydroxycinnamic acid 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-aminopropan-1-ol 3-dihydroalisol A 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-13E-eicosenoic acid 3-hydroxy-5-methyl phenol 3-methyl-acetobenzene-2,4-diol 3-methylnaphthalene-1,6,8-triol 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3′-azido-3′-deoxythymidine 4'-hydroxy-6-hydroxymethylflavanone 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,8,12,16,20-pentamethyltricosanol 4-aminobutyric acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-hydroxy-6-pentyl-2-pyrone 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-methylresorcinol 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one 5,6-dihydroxymellein 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2-methylchroman-4-one 5,7-dihydroxy-2-propylchromone 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-hydroxycoumarin 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 8-aminooctanol 8-hydroxydeca-2E,4Z-dienoic acid 8-methoxynaphthalene-1,6-diol 8-prenylapigenin 9-hydroxyeugenetin 9-methoxycarbonylnonyl alisol F alisol G alizarin asperalacid E aglycon asperflavin asperfuran Aspergillus glycoprotein auxarthonoside aglycon batatasin III beauverichelin A aglycon brasilane E aglycon burnettramic acid B aglycon but-3-enohydroximol calcitriol campesterol carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan chartarlactam D aglycon chromane moiety cordyol C 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 ECA (ID 11055) elaeicolaside A aglycon epicoccamide D aglycon erinacine P aglycon erinacine R aglycon fomitoside C aglycon fulicinerine fumigatoside B aglycon fumigatoside C aglycon fumigatoside D aglycon fumihopaside A aglycon fumihopaside B aglycon ganosinoside A aglycon gigantol gliocladinin D aglycon glycyrrhetinic acid glyscavin A aglycon glyscavin B aglycon glyscavin C H, sugar residue or OS unit halosmysin C aglycon 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 hormodin hymatoxin K aglycon hymatoxin L aglycon hypomonticuside aglycon hypoxyloside A aglycon hypoxyloside B aglycon hypoxyloside C aglycon hypoxyloside D aglycon hypoxyloside E aglycon hypoxyloside F aglycon indigotide B aglycon indole-3-acetic acid iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) isoangustone A isocoumarin moiety isotorachrysone juglanthraquinone A krasilnikolide A aglycon kurarinone L-leucinol lactyl-peptide 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 nitrile O-polysaccharide octa-2E,4E,6E-trienoic acid oleanolic acid ophioglonin orbiocrellin A aglycon pelargonidin penostatin F penostatin I pentadecan-7-ol pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon phenolphtiocerol phlorobutyrophenone pinicolic acid C pityriacitrin D aglycon porphyra-334 protein CSP, MSP-1 to MSP-10 protobioside aglycon puniceusine O aglycon R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one raffinose aldehyde in hydrate form regiolone repeat unit of EPS (ID 12344) repeating units of teichoic acid (IDs 12356-12359) resorcinoside V aglycon Rh4 aglycon S39163/F–I aglycon scillarenin A silybin A silybin B < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > < untitled 20 > < untitled 21 > < untitled 22 > < untitled 23 > < untitled 24 > < untitled 25 > < untitled 26 > < untitled 27 > < untitled 28 > < untitled 29 > < untitled 30 > < untitled 31 > < untitled 32 > < untitled 33 > < untitled 34 > < untitled 35 > < untitled 36 > < untitled 37 > < untitled 38 > < untitled 39 > solamargine aglycon sordarin D aglycon sordarin F aglycon sphinga-4E,8E-dienine spirosta-5,20-diene-3β-ol stigma-5-ene-3β-ol strophanthidin teichoic acid (ID 12445) teichoic acid (ID 12447) teichoic acid (ID 12449) teichoic acid (ID 12451) teichulosonic acid (ID 11774) tenellin terezine L aglycon tetrabromobisphenol A tetradecane-1,14-diol torosachrysone trachyloban-19-oic acid tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichoacorside A aglycon trichobisabolin X trichosordarin A aglycon urdamycin A aglycon urdamycinone A aglycon urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O vanillic acid versicolorin B water elimination product of the aldehyde xanthorin xylaphenoside A aglycon xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon YM-202204 aglycon α-D-5-deoxy-5-methylthio-xylofuranose ω-hydroxyxanthorin | 253 78 74 69 44 38 36 34 32 28 28 27 26 25 19 19 19 18 18 17 17 17 16 16 16 16 15 15 15 15 15 14 14 14 14 14 13 13 12 12 12 12 11 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES C1=CC={2}C(C(=C1)C(=O)N)N SMILES N{2}c1ccccn1 SMILES Nc1ncnc2[nH]{9}cnc12 SMILES C1=NC2=NC=NC(={9}C2N1)N SMILES {1}OP(OC)(N)=O SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES O=C(C1={6}C(C={4}C(C={2}C1O)O)O)CCC2=CC={54}C(O)C=C2 SMILES C/C(C)=C\CC{20}[C@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@@](C)(C)C2CC[C@]34C SMILES C=C{2}C(C)(C)O SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C SMILES C/C(=C\C[n+]2cnc1[nH]{5}cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C SMILES CCCCC{5}C(O)C{3}C(O)C{1}C(O)=O SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O SMILES CCCCC{5}C(O)CC(O)C{1}C(O)=O SMILES CC[C@H](C)C[C@H](C)C[C@H](C){13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O SMILES CCCCCCCCC/C(C)=C/{7}C(O)C/C=C/{3}C(O){2}C(N){1}CO SMILES O{6}C1={5}C{4}C(O)=CC(CCCCCCC)=C1{7}C(O)=O SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO)[C@@]1([H])NC(=O)N2 SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] SMILES COC{1}[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3{6}[C@@H](O){5}[C@H](O)[C@@H]2C SMILES C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3({19}CO)C)O)C3CC=C2C1)C=C SMILES C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CC{3}C(O)[C@]3(C){19}CO SMILES NCC{1}CO SMILES O{3}[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)[C@@]3(C)CC4 SMILES O{1}CCCN SMILES CC[C@H](C)C[C@H](C)/C=C(C)/{13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(=O)O SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)={7}C(O){6}C(O)=C2 SMILES O{1}C(C=C(C=C1C(C2=C3{8}C(O)=C{6}C(O)=C2)=O)C)=C1C3=O SMILES C/C=C(N=C=S)/{1}C(=O)O SMILES CC({28}CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4{7}[C@H](O)[C@@H]2O[C@@]23C{3}[C@@H](O)CC[C@]3(C)C4CC[C@@]56C SMILES C{23}[C@H](CCCCCCCCCCCCCCCC1=C({1}C(O)=O){3}C(O)=CC=C1)O SMILES COC1=C2C(=CC(=C1)CC{10}CO)C=C(O2)C3=CC4=C(C=C3)OCO4 SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3 SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13 SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O SMILES CO/C1={3}C(O)/CC(O)(CO)CC1=O SMILES CC1=CC(OC2=C1C=C{7}C(O)=C2)=O SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3 SMILES O=c1[nH]cnc2{9}[nH]cnc12 SMILES O=c1nc[nH]c2{9}[nH]cnc12 SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3 SMILES CC1=C[C@@H]2[C@]([C@@]3(C){4}[C@H](O){3}[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=O SMILES 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 CCC[C@@H]1C[C@@H]({1}C(=O)O)N(C)C1 SMILES C[C@H](CC(=O){1}O)N SMILES C{3}[C@@H](N)C{1}C(O)=O SMILES C=CC/C({1}S)=N/O SMILES C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C{16}CO)C3 SMILES Cc2n{9}c1[nH]cnc1c(=O)[nH]2 SMILES C[C@@]1(CCC2[C@@](C)(CCC([C@@]3({19}CO)C)=O)C3CC=C2C1)C=C SMILES CC(CCC{32}(O){33}C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1 SMILES CCC(CC(/C=C({28}C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=C{4}C(O)={3}C(C(O1)=O))C)C)C SMILES O{54}C1=C(OC)C=C(C2C3COC(C4=CC(OC)={104}C(O)C=C4)C3CO2)C=C1 SMILES c2ncc1nc{9}[nH]c1n2 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O SMILES C[C@H]1CCCC(CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)=O SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C{17}C(O)CCCC{12}C(O)C/C=C/CCCCCCC{1}C(=O)O SMILES C{17}C(O)CCCCCC/C=C/CCCCCCC{1}C(O)=O SMILES C{2}C({52}O)(O)C SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12 SMILES O=c1oc(CO)cc2c{6}c(O)cc(O)c12 SMILES COc2cc(O)c1c(=O)oc({9}CO)cc1c2 SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12 SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3 SMILES C{23}[C@H](CCCCCCCCCCCCCC(=O)CC1=C({1}C(O)=O){3}C(O)=CC=C1)O SMILES O{1}CC(O){3}C(O)C(O)C(O)C(O)CO SMILES O{17}C(C(CC)C)C(C)/C=C(C)/{13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O SMILES C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)({19}CO){3}[C@@H](O){2}[C@H](O)C[C@]1(C)[C@H]2CC3 SMILES Cc1cc(O)cc{1}c1O SMILES O={10}C(O)CCCCCCC{2}[C@H](O){1}C(=O)O SMILES O=C(O)CCCCCCC{2}[C@H](O){1}C(=O)O SMILES C=C(CC[C@@H](C)[C@H]1C{15}[C@@H](O)[C@@]2({30}C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(=C)[C@@H]3CC4)C(C)C SMILES CCCCCCCCCCCCC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O SMILES O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC={54}C(O)C=C3 SMILES C/C(CC/C=C(C)/CC/C=C(C)\{65}CO)=C\CC1=C{1}C(O)=C(C)C={4}C1O SMILES N=c1cc{1}[nH]cc1C(=O)O SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC=CC=C3 SMILES OC1=NC=NC2=C1N={9}CN2 SMILES O{6}C1=NC=NC2=C1N={9}CN2 SMILES O=C1CC(C2=CC=CC=C2)OC3=C1{5}C(CO)=C{7}C(O)={8}C3O SMILES O=C1C=C(OC2=C1C=C{7}C(O)=C2)C3=CC=CC=C3 SMILES C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CC{3}C(O)[C@]2(C){19}CO)=C1C3=O SMILES O=C1C=C(OC2=C1C=C(C)C={8}C2O)C3=CC=CC=C3 SMILES C/C({8}CO)=C/CCC(C{1}C(O)=O)C SMILES CCCCCCCCCCCCCCCC{2}C(O)C(CCCCCCCCCCCCCC){1}C(=O)O SMILES CC(C)/C3=C/2\C1=C\C=C(C=O)/C{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 SMILES C[C@@H](CC{24}[C@H](O){25}C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC{3}[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C SMILES O={8}C(O)CC1=CC=CC=C1 SMILES C1=CC=C(C=C1)CC(=O){1}O SMILES O{17}C(/C(C)=C/C({21}C(O)C(CC)C)C)C(C)/C=C(C)/{13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O SMILES C[C@@H]1CC2=CC=C{8}C(O)=C2C(O1)=O SMILES O{54}C1=CC=C(/C=C/C2=C{3}C(O)=C{5}C(O)=C2)C=C1 SMILES C{13}C(O)CCCCCCCCCCC{1}CO SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC{3}[C@H](O)C[C@]25/C=C\[C@]34OO5 SMILES C/C(CCCCCCCCCCCC)=C\CC/C=C/{3}[C@H]({2}[C@H]({1}CO)N)O SMILES O{3}[C@@H]({2}[C@H]({1}CO)N)C/C=C/CC/C=C\CCCCCCCCC SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=C{4}C(O)={3}C(O)C1=O SMILES 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O=C(O)C(CCC/N=C/2CC(O)({7}CO)C/C(NCCCC(N/C1={14}C(O)/C(=O)CC(O)(CO)C1)C(=O)O)={1}C2/O)N/C3={26}C(O)/C(=O)CC(O)(CO)C3 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 C=C5C4C(CC3C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)O[C@]56CC[C@@H](C)CO6 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 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 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 CSC[C@H]1O{1}[C@H](O)[C@H](O)[C@H]1O SMILES OC1=CC({11}CO)=CC2=C1C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O | ||||
Suc | nsu* | 123 | 32 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
Suc | 98 | 81 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda | |||
Sug | sug | 242 | 118 | alias: any monosaccharide | ||
5-methylthio-xylose Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C 6-deoxy-3-hydroxy-arabino-hexose anhKdo xylo-hexos-4-ulose derivative 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 5-methylthioribose 2,3,4-triamino-2,3,4-trideoxy-L-arabinose 2,3,6-trideoxy-3-amino-D-ribopyranose 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 ??anhKdo? tricyclic uronic acid β-D-1-amino-1-deoxyribofuranose D-gluconic acid methylthiolincosamide anhMan-ol1d bD4dthrHexp4enodialdose (2-amino-2-carboxyethyl)thiolincosamide 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose 2-hydroxyethylthiolincosamide 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) 6-deoxy-5C-methyl-lyxo-hexose (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1-amino-1,6-dideoxymannose, 1-aminorhamnose 1-deoxy-amicetose 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid 3,6-dideoxy-ribo-heptose 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid D-erythronic acid 1,4-lactone D-xylonic nitrile < untitled 0 > xDManaN1N 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose 1-deoxy-tetritol 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid 2-amino-2,6-deoxy-xylo-5,6-en-hexose 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) 2-amino-2,6-dideoxy-hexos-4-ulose 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose 3-deoxy-D-manno-heptulosonic acid 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-Hepp 6-deoxy-Hex cinerulose A cinerulose B Glc or Gal (unclear) Glc, Man or Gal Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp glucitol diacetal L-aculose < untitled 1 > < untitled 2 > α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose β-D-1-amino-1-deoxyribopyranose β-D-5-methylgalacturonic acid | 26 17 14 10 10 8 7 6 6 6 6 6 6 6 5 5 4 4 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 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 | SMILES O{1}[C@@H]1[C@@H]([C@H]([C@@H](CSC)O1)O)O SMILES OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O){3}[C@@H](O){4}[C@@H]3O SMILES C[C@H]1O{1}[C@@H](O)[C@@H](O){3}C(O)(O){4}[C@@H]1O SMILES CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O){1}[C@@H](O)O[C@@H]4{6}CO SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCCl SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCO SMILES O{1}C1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O SMILES CSC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O{1}[C@@H]1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)CO1 SMILES C[C@H]([C@H]({3}[C@H]1N)O)O{1}C(C1)O SMILES 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{6}[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3{2}[C@H]2O SMILES OC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O=C(O)[C@H](O)[C@@H](O){4}[C@H](O)[C@H](O)CO SMILES CS[C@H]1O[C@H]({6}[C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O SMILES O{1}[C@@H]1OC(C=O)=C{3}[C@@H](O){2}[C@@H]1O SMILES C[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}[C@H](N){11}C(=O)O)[C@H](O)[C@@H](O)[C@H]1O SMILES C[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O SMILES O{1}C1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)[C@@H](C)O1 SMILES C{7}[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}CO)[C@H](O)[C@@H](O)[C@H]1O SMILES O{1}[C@@H]1[C@@H]([C@H]([C@]2([C@@H](C{7}[C@H]([C@]([C@H]2O)(C)O)O)O1)O)O)O SMILES C[C@@]1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES O{1}[C@H]1{2}[C@H]([C@H](C{5}[C@](CO)(O)O1)O)N SMILES C[C@@H]1O{1}C(O)[C@H](O)[C@H](O)[C@H]1O SMILES C[C@@H](O1)[C@@H](O)CC{1}C1 SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 SMILES C[C@H]({6}[C@H]([C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O){1}S)N)O SMILES O{1}[C@@H]1[C@@H]({3}[C@H]([C@@]([C@@H](C)O1)({5}[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O SMILES N{3}[C@H]1C=C(C(O)=O)O{1}[C@@H](O){2}[C@H]1N SMILES O{1}[C@H]1{2}[C@H](C{4}[C@H](C(C{7}CO)O1)O)O SMILES O{7}CC[C@H]({4}[C@H](C1)O)O{1}C(O){2}[C@@H]1O SMILES O{8}C({7}C([C@@H]1O{2}[C@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO SMILES O{8}[C@H]({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO SMILES O=C1[C@H](O){3}[C@H](O)CO1 SMILES N#C{2}[C@H](O){3}[C@@H](O){4}[C@H](O){5}CO SMILES O[C@@H]1{1}[C@@H]O[C@@H](C)[C@@H]1O SMILES O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O SMILES C{2}C(O)C(O)CO SMILES O=C([C@@]12OC[C@@H](O)[C@H](O2){4}[C@H](O)C1)O SMILES O{1}[C@@H]1{2}[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N SMILES O{1}C1{2}C(N){3}C(C(C(C)O1)=O)O SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N SMILES O{1}[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O SMILES O=C([C@]1(C[C@H]({4}[C@H]([C@H](O1)CO)O)O)O)O SMILES CC({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)N)N SMILES CC1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O SMILES C[C@H]1C(=O)CC{1}[CH](O1)O SMILES O{1}C(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O SMILES C[C@@H]1O{1}[C@@H](O)CCC1=O SMILES C[S+](CCC[NH3+])C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O SMILES O=C1{4}[C@H](O){5}[C@@H]({6}CO)O{1}[C@H](O){2}[C@@H]1O SMILES NC[C@H]1O{1}[C@H](O)[C@H](N)C[C@@H]1O SMILES CC(=O)[C@@]1(O)[C@H](C)O{1}[C@@H](O)C{3}[C@@H]1O SMILES C[C@@H]1CO{1}[C@@H](N)[C@H](C)[C@@H]1C SMILES O={6}C(O)[C@](C)1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O){4}[C@H]1O | ||||
SUG | * | sug | 148 | 59 | superclass: any monosaccharide | |
SUG | 200 | 116 | <ANY> | |||
Tag-onic | hex | ket | 2 | 1 | A?112h001112 | lyxo-hex-2-ulosonic acid |
a-D-Tagp-onic b-D-Tagp-onic | 4 2 | 3 2 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aooood [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O) aooood | |||
Tal | hex | ald | 1 | 1 | ?1112h111112 | talose |
a-L-Talp a-D-Talp a-?-Talp | 4 3 2 | 4 3 2 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo 2 variants possible; use an icon → oooodo | |||
Tal-ol | hex | ol | 0 | 0 | h1112h211112 | talitol |
no configuration variants are populated | oooooo (acyclic) | |||||
TalA | hex | ald | 0 | 0 | ?1112A111110 | taluronic acid |
no configuration variants are populated | Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose) | |||||
TalN3N | hex | ald | 0 | 0 | ?1112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxytalose |
no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
TalNA | hex | ald | 0 | 0 | ?1112A_2*N111110 | 2-amino-2-deoxytaluronic acid |
no configuration variants are populated | Anoooa (acyclic), onooda (pyranose), onodoa (furanose) | |||||
Tet | tet | sug | 0 | 0 | alias: tetrose | |
no configuration variants are populated | ???? (acyclic), ???? (furanose) | |||||
Thr | nsu | pep | 72 | 31 | A21m_2*N0113 | threonine (2S,3R) |
?-Thr L-Thr D-Thr | 210 75 1 | 164 68 1 | 2 variants possible; use an icon → anod [CH3][C@@H](O)[C@H](N)[C](=O)O anod [CH3][C@H](O)[C@@H](N)[C](=O)O anod | |||
Thre | tet | ald | 0 | 0 | ?12h1112 | threose |
no configuration variants are populated | Aooo (acyclic), oood (furanose) | |||||
Thre-ol | tet | ol | 18 | 11 | h12h2112 | threitol |
D-Thre-ol ?-Thre-ol L-Thre-ol | 23 12 5 | 23 12 5 | [CH2](O)[C@@H](O)[C@H](O)[CH2](O) oooo 2 variants possible; use an icon → oooo [CH2](O)[C@H](O)[C@@H](O)[CH2](O) oooo | |||
Thre-onic | tet | opn | 4 | 4 | A12h0112 | threonic acid |
?-Thre-onic L-Thre-onic D-Thre-onic | 5 4 2 | 5 4 2 | 2 variants possible; use an icon → aooo [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) aooo [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) aooo | |||
ThreN | tet | ald | 0 | 0 | ?12h_2*N1112 | 2-amino-2-deoxythreose |
no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
Tig | mva* | lip | 4 | 1 | *OCC=^ECC/4C/3=O00133 | tiglic acid ((E)-2-methylbut-2-enoic acid) |
Tig | 61 | 57 | [CH3]/[CH]=[C]([CH3])/[C](=O)O aDDdd | |||
Tyr | nsu | pep | 3 | 3 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011 | tyrosine |
?-Tyr L-Tyr D-Tyr | 64 8 8 | 64 7 8 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDODD [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDODD [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDODD | |||
Tyv | hex* | ald | 45 | 19 | ?1d22m112113 | 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt |
a-Tyvp b-Tyvp ?-Tyvp ?-Tyv? | 86 4 2 1 | 76 4 2 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd 2 variants possible; use an icon → ?od??d | |||
Udo | mva* | lip | 1 | 1 | *OCCCCCCCCCCC/3=O02222222223 | undecanoic acid |
Udo | 26 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddd | |||
Und | mva* | alk | 12 | 8 | *OCCCCCCCCCCC22222222223 | undecanol |
Und | 27 | 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd | |||
Vac | mva* | lip | 6 | 3 | *OCCCCCCCCCCC=^XCCCCCCC/3=O022222222211222223 | vaccenic acid (11-octadecenoic acid) |
Vac | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd | |||
Val | nsu | pep | 8 | 3 | A2dm_2*N_3*C01133 | valine |
?-Val L-Val | 69 24 | 59 9 | [CH3][CH]([CH3])[CH](N)[C](=O)O anddd [CH3][CH]([CH3])[C@H](N)[C](=O)O anddd | |||
Vl | mva* | lip | 3 | 3 | *OCCCCC/3=O02223 | valeric acid |
Vl | 7 | 7 | [CH3][CH2][CH2][CH2][C](=O)O adddd | |||
Xul | pen | ket | 14 | 10 | h?12h20112 | threo-pent-2-ulose (xylulose) |
b-D-Xulf a-D-Xulf b-L-Xulf ?-L-Xul? b-?-Xulf ?-D-Xulf a-L-Xul? ?-D-Xul? | 16 5 3 2 2 2 1 1 | 11 5 2 2 1 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O ooood [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O ooood 2 variants possible; use an icon → o?oo? 2 variants possible; use an icon → ooood [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ooood [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O o?oo? 2 variants possible; use an icon → o?oo? | |||
Xyl | pen | ald | 1034 | 252 | ?212h11112 | xylose |
b-D-Xylp a-D-Xylp b-?-Xylp ?-D-Xylp b-L-Xylp ?-D-Xyl? b-D-Xyl? ?-?-Xylp b-?-Xyl? ?-?-Xyl? a-?-Xylp b-D-Xylf ?-L-Xylp a-D-Xylf b-L-Xyl? a-L-Xylp D-Xyla b-L-Xylf | 3379 824 147 133 74 56 42 40 18 13 10 6 4 3 3 2 1 1 | 2230 362 116 109 39 54 26 27 7 10 10 6 1 3 1 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 2 variants possible; use an icon → ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 3 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ooood 4 variants possible; use an icon → ?oo?? 6 variants possible; use an icon → ?oo?? 2 variants possible; use an icon → ooood [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 2 variants possible; use an icon → ?oo?? [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aoooo [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo | |||
Xyl-ol | pen | ol | 7 | 7 | h212h21112 | xylitol |
D-Xyl-ol ?-Xyl-ol | 8 1 | 8 1 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo 2 variants possible; use an icon → ooooo | |||
XylN-onic | pen | opn | 16 | 3 | A212h_2*N01112 | 2-amino-2-deoxy-xylonic acid |
L-XylN-onic | 8 | 8 | N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O anooo | |||
xylHex-4-ulo | hex | ald | 0 | 0 | ?21U2h111012 | xylo-hexos-4-ulose |
no configuration variants are populated | Aooxoo (acyclic), oooxdo (pyranose) | |||||
Yer | oct* | ald | 9 | 6 | ?2d12m_4*1C^SC/2O*211201313 | 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) |
a-Yerp b-Yerp a-Yer? b-Yer? | 13 10 3 1 | 12 10 2 1 | [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodxddod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odx?dod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odx?dod |
Residue is a name of the residue. When expanded, all anomeric, absolute and ringsize configurations are shown. Superclasses and aliases are in green.
Size is a type or carbon skeleton size of the residue:
Type is a structural class of the residue:
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:
An icon is a link to structural formula, list of isomers (if ambiguous), SMILES string(s), list of stereomers (if ambiguous, per isomer), 3D model(s), and atom coordinates.
An icon is a link to corresponding MonosaccharideDB entry.
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Residue Size (* = enanthiomericity) Type Abundance Compounds Protonation Default linkage WURCS Description -> Configuration Abundance Compounds Atom pattern SMILES count SMILES strings 1,2,6daraHex hex ald 0 0 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) 1,3dgroTet-ol tet ol 0 0 3122 1 m2dh 1,3-dideoxy-glycero-tetritol 1,4dxylHex hex ald 15 7 211212 1 d21d2h 1,4-dideoxy-xylo-hexose -> b-D-1,4dxylHexp 26 26 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-1,4dxylHexp 4 4 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 1,6anhGlc hex ald 0 0 211112 ?2122h_1-6 1,6-anhydroglucose 1,6anhGlcN hex ald 0 0 211112 ?2122h_1-6_2*N 2-amino-1,6-anhydro-2-deoxyglucose 1,6anhMur non* ald 1 1 111112103 1 ?2122h_1-6_2*N_3*OC^RCO/4=O/3C 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) -> ?-1,6anhMurp 3 3 dnxodddad 1 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 -> ?-1,6anhMur? 3 3 dnx??ddad 2 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 ; [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 -> b-1,6anhMurp 1 1 dnxodddad 1 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21 1,6dGul hex ald 1 1 211113 1 d2212m 1,6-dideoxygulose -> ?-D-1,6dGulp 2 2 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> b-D-1,6dGulp 1 1 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 10b1C19 mva lip 3 3 0222222221222222233 1 *OCCCCCCCCCC^XCCCCCCCC/12C/3=O tuberculostearic acid (10-methyl-octadecanoic acid) -> ?-10b1C19 12 11 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> R-10b1C19 1 1 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> S-10b1C19 1 1 adddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 11HOLau nsu lip 14 7 022222222213 1 *1OCCCCCCCCCCC^XC/5O*3/3=O 11-hydroxy-dodecanoic acid -> ?-11HOLau 8 8 adddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 13HOBeh nsu lip 8 5 0222222222221222222223 1 *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O 13-hydroxy-docosanoic acid -> ?-13HOBeh 8 8 adddddddddddoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> S-13HOBeh 4 4 adddddddddddoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 15,16HOPam nsu lip 8 5 0222222222222212 1 *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O 15,16-dihydroxy-hexadecanoic acid -> ?-15,16HOPam 19 19 adddddddddddddoo 1 [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 15HOPam nsu lip 5 3 0222222222222213 1 *1OCCCCCCCCCCCCCCCC/17O*15/3=O 15-hydroxy-hexadecanoic acid -> ?-15HOPam 13 13 adddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 17HOBeh nsu lip 8 8 0222222222222222122223 1 *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O 17-hydroxy-docosanoic acid -> ?-17HOBeh 10 10 adddddddddddddddoddddd 1 [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 17HOC18={?,?} nsu lip 4 2 0???????????????13 1 @C18{=,=} 17-hydroxy-octadecadienoic acid -> ?-17HOC18={?,?} 4 4 a???????????????od 1 17HOC18={?} nsu lip 0 0 0???????????????13 1 @C18{=} 17-hydroxy-octadecenoic acid 17HOLin mva lip 43 7 022222221121122213 1 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/ 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid) -> ?-17HOLin 12 12 adddddddDDdDDdddod 1 [CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> R-17HOLin 2 2 adddddddDDdDDdddod 1 [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 17HOOle nsu lip 312 79 022222221122222213 1 *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O 17-hydroxy-cis-9-octadecenoic acid -> ?-17HOOle 95 95 adddddddDDddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> R-17HOOle 24 24 adddddddDDddddddod 1 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> S-17HOOle 6 6 adddddddDDddddddod 1 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 17HOSte nsu lip 28 10 022222222222222213 1 *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O 17-hydroxy-stearic acid -> ?-17HOSte 21 20 adddddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> S-17HOSte 4 3 adddddddddddddddod 1 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O -> R-17HOSte 3 3 adddddddddddddddod 1 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 18HOOle nsu* lip 6 3 022222221122222222 1 *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O 18-hydroxy-cis-9-octadecenoic acid -> 18HOOle 29 20 adddddddDDdddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 18HOSte nsu* lip 2 1 022222222222222222 1 *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O 18-hydroxy-stearic acid -> 18HOSte 3 3 addddddddddddddddo 1 [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 1dAll hex ald 26 11 211112 1 d2222h 1-deoxy-allose -> b-D-1dAllp 24 24 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 1dEry-ol tet ol 29 11 3112 1 m22h 1-deoxyerythritol -> ?-1dEry-ol 15 15 dooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH3] ; [CH2](O)[C@H](O)[C@H](O)[CH3] -> L-1dEry-ol 5 5 dooo 1 [CH2](O)[C@H](O)[C@H](O)[CH3] -> D-1dEry-ol 5 5 dooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH3] 1dGal hex ald 2 2 211112 1 d2112h 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) -> b-D-1dGalp 5 5 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-1dGalp 4 4 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 1dGlc hex ald 34 20 211112 1 d2122h 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) -> b-D-1dGlcp 198 184 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-1dGlc? 4 4 doo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-1dGlcp 3 3 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 -> a-D-1dGlcp 2 2 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-1dGlc? 2 2 doo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 1dOli hex ald 10 10 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) -> b-D-1dOlip 28 28 ddoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 1dRha hex ald 1 1 211113 1 d1122m 1,6-dideoxymannose (1-deoxyrhamnose) -> a-L-1dRhap 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 1dThre-ol tet ol 1 1 3112 1 m12h 1-deoxythreitol -> ?-1dThre-ol 2 2 dooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH3] ; [CH2](O)[C@H](O)[C@@H](O)[CH3] 1dThre3N-ol tet ol 0 0 3112 1 m12h_3*N 3-amino-1,3-dideoxythreitol 2,15,16HOPam nsu lip 14 7 0122222222222212 1,2 *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O 2,15,16-trihydroxy-hexadecanoic acid -> ?-2,15,16HOPam 37 37 aoddddddddddddoo 1 [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O 2,4HO3,3,4MePro-5-oxo nsu 1 1 00000333 1 AxCXA-2x_2-5*N*_3*C_3*C_4*C 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline -> ?-2,4HO3,3,4MePro-5-oxo 4 4 aodoNddd 1 [C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O) 2,4HOBut nsu lip 13 5 0122 1,2 *1OCC^XCCO*4/4O*2/3=O 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) -> S-2,4HOBut 162 71 aodo 1 [CH2](O)[CH2][C@H](O)[C](=O)O -> R-2,4HOBut 17 7 aodo 1 [CH2](O)[CH2][C@@H](O)[C](=O)O 2,5anhMan hex ald 11 11 111112 1 A1122h_2-5 2,5-anhydromannose -> D-2,5anhMana 17 17 Axooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O -> ?-D-2,5anhMan? 11 11 ?xo?xo 2 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O -> ?-?-2,5anhMan? 4 4 ?xo?xo 4 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@H](O1)[C@H](O2)[C@@H](O)[C@@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O -> ?-2,5anhMana 1 1 Axooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O 2,5anhMan-ol hex ol 10 4 211112 1 h1122h_2-5 2,5-anhydromannitol -> D-2,5anhMan-ol 24 24 oxooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) -> ?-2,5anhMan-ol 3 3 oxooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) -> L-2,5anhMan-ol 1 1 oxooxo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) 2,5anhTal hex ald 4 3 111112 1 A1112h_2-5 2,5-anhydrotalose -> D-2,5anhTala 11 11 Axooxo 1 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O -> ?-2,5anhTala 2 2 Axooxo 2 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O ; [CH2](O)[C@H](O2)[C@@H](O)[C@@H](O)[C@@H]2[CH]=O 2,6daraHex hex ald 0 0 121113 1 ?d122m 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose 2,6daraHex3N hex ald 0 0 121113 1 ?12d2m_3*N 3-amino-2,3,6-trideoxy-arabino-hexose 2,6daraHex4N hex ald 0 0 121113 1 ?d122m_4*N 4-amino-2,4,6-trideoxy-arabino-hexose 2,6dlyxHex3N hex ald 0 0 121113 1 ?11d2m_3*N 3-amino-2,3,6-trideoxy-lyxo-hexose 2,6dxylHex hex ald 0 0 121113 1 ?d212m 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido) 2,7anhKdo-ol oct ol 0 0 01211112 2 Axd1122h_2-7 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid 2,7anhmanOct-onic oct opn 0 0 01111112 1 Axx1122h_2-7 2,7-anhydro-manno-octonic acid 2,7anhSed hep ket 0 0 2011112 2 h?1222h_2-7 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D) 27HOMon nsu lip 27 12 0222222222222222222222222213 1 *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O 27-hydroxy-octacosanoic acid -> ?-27HOMon 88 80 adddddddddddddddddddddddddod 1 [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 27oxoMon nsu* lip 2 2 0222222222222222222222222203 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O 27-oxo-octacosanoic acid -> 27oxoMon 7 7 adddddddddddddddddddddddddxd 1 [CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 2b14b1Pam mva* lip 3 1 0121222222222333 1 *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O 2,4-dimethyl-tetradecanoic acid -> 2b14b1Pam 12 5 addddddddddddddd 1 [CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O 2daraHexA hex ald 5 4 121110 1 ?d122A 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) -> b-D-2daraHexpA 7 7 odooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 -> ?-D-2daraHex?A 1 1 ?do??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O 2dRib pen ald 11 2 12112 1 ?d22h 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) -> b-D-2dRibf 2 2 ododo 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1 2dthrPen4N pen ald 5 5 12112 1 ?d12h_4*N 4-amino-2,4-dideoxy-threo-pentose -> a-L-2dthrPenp4N 5 5 odond 1 N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O 2HOAch nsu lip 2 2 01222222222222222223 1 *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O 2-hydroxy-icosanoic acid -> ?-2HOAch 8 8 aodddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O 2HOC13 nsu lip 3 1 0122222222223 1 *1OCC^XCCCCCCCCCCC/4O*3/3=O 2-hydroxy-tridecanoic acid -> R-2HOC13 4 4 aoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O 2HOC15 nsu lip 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 35 13 0111222222222223 1,2 *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-trans-3-hexadecenoic acid -> R-2HOC16={t3} 14 14 aoDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O -> ?-2HOC16={t3} 7 7 aoDDdddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O 2HOC18={t3} nsu lip 58 18 011122222222222223 1,2 *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-trans-3-octadecenoic acid -> R-2HOC18={t3} 37 37 aoDDdddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O -> ?-2HOC18={t3} 18 18 aoDDdddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O 2HOGlt nsu 1 1 01220 1,2,5 *1OCC^XCCCO*5/7=O/4O*2/3=O 2-hydroxyglutaric acid -> S-2HOGlt 4 4 aodda 1 [C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O) -> R-2HOGlt 1 1 aodda 1 [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O) 2HOLau nsu lip 66 39 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 140 36 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 102 32 012222222222222223 1,2 *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O 2-hydroxy-stearic acid -> ?-2HOSte 49 49 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O -> R-2HOSte 47 47 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O -> S-2HOSte 1 1 aodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O 2HOSuc nsu 8 4 0120 1,2,4 *1OCC^XCCO*4/6=O/4O*2/3=O malic acid (2-hydroxysuccinic acid) -> ?-2HOSuc 14 14 aoda 1 [C](=O)(O)[CH2][CH](O)[C](=O)(O) -> S-2HOSuc 6 6 aoda 1 [C](=O)(O)[CH2][C@H](O)[C](=O)(O) -> R-2HOSuc 6 5 aoda 1 [C](=O)(O)[CH2][C@@H](O)[C](=O)(O) 2NBz nsu* 1 1 0011110 7 *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O 2-aminobenzoic acid (anthranilic acid) -> 2NBz 8 8 DNDDDDa 1 [CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O 3,4,8HOPhet nsu* 4 4 01001122 8 *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*3 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol) -> 3,4,8HOPhet 199 199 DDOODDdo 1 [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O 3,4HO1,3MePro-5-oxo nsu 7 3 0101033 1 AxXxA_2-5*N*/2C_3*C 3,4-dihydroxy-N,3-dimethyl-5-oxoproline -> D-3,4HO1,3MePro-5-oxo 3 3 anooNdd 1 [C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O) 3,4HOiC15 nsu lip 1 1 021122222222133 1 *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O 3,4-dihydroxy-iso-pentadecanoic acid -> ?-3,4HOiC15 2 2 adooddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O 3,5HOHex nsu* lip 6 5 021213 1 *1OCCC^XCC^XC/7O*5/5O*3/3=O 3,5-dihydroxyhexanoic acid -> 3,5HOHex 9 9 adodod 1 [CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O 3deryPen pen ald 73 9 11212 1 ?2d2h 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) -> b-D-3deryPenf 9 9 ooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 3dgroTet tet ald 0 0 1122 1 o2dh 3-deoxy-glycero-tetrose 3dgroTet-ol tet ol 0 0 2122 1 h2dh 3-deoxy-glycero-tetritol 3dlyxHep-ulosaric hep ket 1 1 0021110 2 A?d112A 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D) -> a-D-3dlyxHepp-ulosaric 15 9 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-?-3dlyxHepp-ulosaric 8 6 aodooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> a-?-3dlyxHepp-ulosaric 7 7 aodooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-D-3dlyxHepp-ulosaric 6 6 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) -> b-D-3dlyxHepp-ulosaric 3 3 aodooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-?-3dlyxHep?-ulosaric 1 1 a?do??a 6 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[CH2][C](=O)[C](=O)(O) ; [C](=O)(O)[C@H](O)[C@@H](O)[C@@H](O)[CH2][C](=O)[C](=O)(O) 3dthrHex-ulosonic hex ket 1 1 002112 2 A?d12h 3-deoxy-threo-hex-2-ulosonic acid -> b-D-3dthrHex?-ulosonic 1 1 a?do?? 2 [CH2](O1)[C@@H](O)[C@H](O)[CH2][C@](O)1[C](=O)O ; [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)O 3HO2,3MePro-5-oxo nsu 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 316 152 0213 1 *1OCCC^XC/5O*3/3=O 3-hydroxybutanoic acid -> ?-3HOBut 203 154 adod 1 [CH3][CH](O)[CH2][C](=O)O -> R-3HOBut 172 168 adod 1 [CH3][C@@H](O)[CH2][C](=O)O -> S-3HOBut 139 129 adod 1 [CH3][C@H](O)[CH2][C](=O)O 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 241 90 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 63 23 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 23 23 adodd 1 [CH3][C]([CH3])(O)[CH2][C](=O)O 3HOLau nsu lip 427 128 021222222223 1 *1OCCC^XCCCCCCCCC/5O*3/3=O 3-hydroxy-dodecanoic acid -> ?-3HOLau 360 165 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O -> R-3HOLau 241 100 adoddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O 3HOMar nsu lip 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 1562 287 02122222222223 1 *1OCCC^XCCCCCCCCCCC/5O*3/3=O 3-hydroxy-tetradecanoic acid -> ?-3HOMyr 1613 547 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O -> R-3HOMyr 834 287 adoddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O 3HOOco nsu lip 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 335 80 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 12 10 ado 1 [CH2](O)[CH2][C](=O)O 3HOSte nsu lip 129 32 021222222222222223 1 *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O 3-hydroxy-stearic acid -> ?-3HOSte 189 97 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O -> R-3HOSte 60 27 adoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O 3oxoMyr mva* lip 15 10 02022222222223 1 *OCCCCCCCCCCCCCC/5=O/3=O 3-oxo-tetradecanoic acid -> 3oxoMyr 30 23 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O 4,6daraHexN hex ald 0 0 111213 1 ?12d2m_2*N 2-amino-2,4,6-trideoxy-arabino-hexose 4,7anhKdo oct* ket 20 7 00211112 2 A?d1122h_4-7 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid -> ?-4,7anhKdo? 6 6 a?dx??xo 3 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) -> 4,7anhKdoa 4 4 axdxooxo 1 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) -> a-4,7anhKdo? 1 1 a?dx??xo 2 [CH2](O)[C@@H](O2)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H]2[CH2][C@@](O)1[C](=O)(O) 4,8anhKdo oct* ket 3 2 00211112 2 A?d1122h_4-8 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid -> 4,8anhKdoa 4 4 axdxooox 1 [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) -> ?-4,8anhKdo? 1 1 a?dx??ox 3 [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O1)[C@H]2[CH2][C](O)1[C](=O)(O) ; [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) -> a-4,8anhKdop 1 1 aodxodox 1 [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) 4daraHex hex ald 15 8 111212 1 ?12d2h 4-deoxy-arabino-hexose -> b-D-4daraHexp 14 9 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1 -> a-D-4daraHexp 2 2 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 4dEry-ol tet ol 1 1 2113 1 h22m 4-deoxyerythritol (alias for 1-deoxyerythritol ?) -> L-4dEry-ol 5 5 dooo 1 [CH3][C@H](O)[C@H](O)[CH2](O) -> D-4dEry-ol 1 1 dooo 1 [CH3][C@@H](O)[C@@H](O)[CH2](O) 4deryHex4enA hex ald 6 6 111100 1 ?22eEA 4-deoxy-erythro-hex-4-enuronic acid -> a-L-4deryHexp4enA 7 7 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 -> a-?-4deryHexp4enA 5 5 oooDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 4deryHex4enNA hex ald 3 3 111100 1 ?22eEA_2*N 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid -> a-L-4deryHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 -> a-L-4deryHex?4enNA 2 2 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 4dthrHex4en hex ald 4 2 111102 1 ?12eEh 4-deoxy-threo-hex-4-enose -> a-L-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 -> b-D-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 4dthrHex4enA hex ald 13 11 111100 1 ?12eEA 4-deoxy-threo-hex-4-enuronic acid -> b-L-4dthrHexp4enA 44 44 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 -> a-D-4dthrHexp4enA 18 17 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-4dthrHexp4enA 14 13 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 -> b-L-4dthrHex?4enA 11 11 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-4dthrHex?4enA 1 1 ?ooD?a 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[CH](O)1 -> b-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 -> b-D-4dthrHexp4enA 1 1 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 -> a-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 4dthrHex4enNA hex ald 7 4 111100 1 ?12eEA_2*N 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid -> b-L-4dthrHexp4enNA 11 11 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1 -> a-D-4dthrHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 -> b-D-4dthrHexp4enNA 2 2 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 -> b-D-4dthrHex?4enNA 1 1 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 -> ?-?-4dthrHexp4enNA 1 1 onoDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[CH](O)1 4dxylHex hex ald 2 2 111212 1 ?21d2h 4-deoxy-xylo-hexose -> a-D-4dxylHexp 7 7 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-4dxylHexp 1 1 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 4eLeg non* ket 3 2 002111113 2 A?d11122m_5*N_7*N 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) -> a-4eLegp 8 8 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> a-4eLeg? 2 2 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-4eLegp 2 2 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) -> b-4eLeg? 1 1 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-4eLeg? 1 1 a?don?nod 2 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)[CH2][C](=O)[C](=O)(O) -> b-4eLegp 1 1 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) 4HOaiHxo nsu lip 0 0 021133 1 *1OCCC^XC^XC/6O*4/5C/3=O 4-hydroxy-3-methyl-pentanoic acid 4HOBut nsu* lip 3 3 0222 1 *1OCCCCO*4/3=O 4-hydroxybutanoic acid -> 4HOBut 37 37 addo 1 [CH2](O)[CH2][CH2][C](=O)O 4HOBz nsu* 2 1 0110110 7 *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O 4-hydroxybenzoic acid (p-hydroxybenzoic) -> 4HOBz 46 40 DDDODDa 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O 4NBz nsu* 1 1 0110110 7 *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O 4-aminobenzoic acid -> 4NBz 10 10 DDDNDDa 1 [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O 6dallHep hep ald 0 0 1111122 1 ?2222dh 6-deoxy-allo-heptose 6dAlt hex ald 52 22 111113 1 ?1222m 6-deoxyaltrose -> b-D-6dAltp 32 32 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-6dAltf 17 8 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-6dAltp 16 6 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-6dAltf 7 6 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-6dAltf 2 2 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-6dAltp 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-6dAlt? 1 1 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> ?-L-6dAltp 1 1 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-6dAlt? 1 1 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 6dAltN hex ald 10 4 111113 1 ?1222m_2*N 2-amino-2,6-dideoxyaltrose -> a-L-6dAltpN 3 3 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> b-L-6dAltpN 1 1 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 6dAltN4N hex ald 1 1 111113 1 ?1222m_2*N_4*N 2,4-diamino-2,4,6-trideoxyaltrose -> b-L-6dAltpN4N 6 6 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> a-D-6dAltpN4N 4 4 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-L-6dAlt?N4N 1 1 ?non?d 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-L-6dAltpN4N 1 1 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1 6daltHep hep ald 19 12 1111122 1 ?1222dh 6-deoxy-altro-heptose -> a-D-6daltHepp 13 12 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-D-6daltHepf 3 3 ooododo 1 [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 6daraHexN-4-ulo hex ald 1 1 111013 1 ?12U2m_2*N 2-amino-2,6-dideoxy-arabino-hexos-4-ulose -> b-L-6daraHexpN-4-ulo 2 2 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 6dgalHep hep ald 3 2 1111122 1 ?2112dh 6-deoxy-galacto-heptose -> a-L-6dgalHepf 3 3 ooododo 1 [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-6dgalHepp 2 1 ooooddo 1 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 6dglcHep hep ald 0 0 1111122 1 ?2122dh 6-deoxy-gluco-heptose 6dgulHep hep ald 9 3 1111122 1 ?2212dh 6-deoxy-gulo-heptose -> a-L-6dgulHepp 12 9 ooooddo 1 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-6dgulHep? 1 1 ?oo??do 3 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> a-L-6dgulHepf 1 1 ooododo 1 [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 6dIdo hex ald 0 0 111113 1 ?1212m 6-deoxyidose 6didoHep hep ald 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 48 17 1111122 1 ?1122dh 6-deoxy-manno-heptose -> b-D-6dmanHepp 41 39 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-D-6dmanHepp 17 10 ooooddo 1 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-?-6dmanHepp 3 3 ooooddo 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-6dmanHep? 3 3 ?oo??do 4 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 -> ?-?-6dmanHepp 2 2 ooooddo 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-D-6dmanHep? 1 1 ?oo??do 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-6dmanHep? 1 1 ?oo??do 2 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> ?-D-6dmanHep? 1 1 ?oo??do 3 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[CH2][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O 6dribHex-3-ulo hex ald 2 2 110113 1 ?2U22m 6-deoxy-ribo-hexos-3-ulose -> a-D-6dribHexp-3-ulo 6 6 ooxodd 1 [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1 -> b-L-6dribHexp-3-ulo 5 5 ooxodd 1 [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1 6dTal hex ald 262 97 111113 1 ?1112m 6-deoxytalose -> a-L-6dTalp 362 286 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-6dTalp 50 37 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-L-6dTalp 14 12 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-6dTal? 13 13 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-?-6dTalp 10 7 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-L-6dTal? 7 7 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-D-6dTalp 6 5 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-6dTalp 5 5 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> b-?-6dTalp 3 1 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-6dTalp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-?-6dTal? 1 1 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 6dTal3N hex ald 0 0 111113 1 ?1112m_3*N 3-amino-3,6-dideoxytalose 6dTalN hex ald 17 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 47 10 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) -> ?-8eAcip 5 5 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> a-8eAcip 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> b-8eAcip 1 1 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) 8eLeg non* ket 20 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 84 14 2111122102222222233 1 *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 (4E,8E)-9-methyl-4,8-sphingadienine-C18 -> 9b1SphdC19 32 31 onoDDddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O Abe hex* ald 48 23 112113 1 ?2d12m 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul -> a-Abep 173 152 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 -> a-Abe? 3 3 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[C@@H](O)1 -> ?-Abep 3 3 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 -> ?-Abe? 1 1 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1 Ac mva* 19389 3557 03 1 *OCC/3=O acetic acid -> Ac 29069 13783 ad 1 [CH3][C](=O)O Ach mva* lip 2 2 02222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCC/3=O arachidic acid (icosanoic acid) -> Ach 17 16 addddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Aci non* ket 17 4 002111113 2 A?d21111m_5*N_7*N acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) -> a-Acip 6 6 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Acip 4 4 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) Aco3N hex* ald 0 0 121113 1 ?d121m_3*N 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) Aep nsu* 22 6 022 1 *1OPCCN*3/3O/3=O 2-amino-ethylphosphonic acid -> Aep 38 32 adn 1 [CH2](N)[CH2][1P](=O)(O)O aiVl mva lip 12 4 01233 1 *OCC^XCC/3=O/4C anteisovaleric acid (2-methyl-butyric acid) -> S-aiVl 48 38 adddd 1 [CH3][CH2][C@H]([CH3])[C](=O)O -> ?-aiVl 30 30 adddd 1 [CH3][CH2][CH]([CH3])[C](=O)O Ala nsu pep 460 137 013 1,2 A2m_2*N alanine -> D-Ala 460 270 and 1 [CH3][C@@H](N)[C](=O)O -> L-Ala 439 391 and 1 [CH3][C@H](N)[C](=O)O -> ?-Ala 224 137 and 1 [CH3][CH](N)[C](=O)O ALK mva* alk 44 18 1 @ALKYL superclass: alcohol residue (alkyl) -> ALK 86 78 <ANY> 1 All-ol hex ol 0 0 211112 1 h2222h allitol All1N5NA hex ald 37 9 111110 1 ?2222A_1*N_5*N 1,5-diamino-1,5-deoxy-alluronic acid -> b-D-Allf1N5NA 36 36 noodna 1 N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O All5NA hex ald 0 0 111110 1 ?2222A_5*N 5-amino-5-deoxy-alluronic acid AllN hex ald 4 3 111112 1 ?2222h_2*N 2-amino-2-deoxyallose -> a-D-AllpN 5 5 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 -> b-D-AllpN 4 2 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 AllN3N hex ald 0 0 111112 1 ?2222h_2*N_3*N 2,3-diamino-2,3-dideoxyallose alloIno nsu* ino 0 0 111111 1 112222 allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol) Allyl mva* 9 5 212 1 *OCC=C allyl alcohol -> Allyl 88 88 oDD 1 [CH2]=[CH][CH2]O aLnn mva* lip 1 1 022222221121121123 1 *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/ (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid) -> aLnn 20 13 adddddddDDdDDdDDdd 1 [CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Alt hex ald 84 26 111112 1 ?1222h altrose -> b-D-Altp 38 38 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-Altp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-Altf 2 2 ooodoo 1 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-Altf 1 1 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-Altp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Altp 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 Alt-ol hex ol 0 0 211112 1 h1222h altritol AltA hex ald 47 21 111110 1 ?1222A altruronic acid -> b-D-AltpA 20 20 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-AltpA 6 6 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 AltN hex ald 0 0 111112 1 ?1222h_2*N 2-amino-2-deoxyaltrose AltN3N hex ald 0 0 111112 1 ?1222h_2*N_3*N 2,3-diamino-2,3-dideoxyaltrose Am mva* 116 65 13 1 *OCC/3=N acetimidic acid (HO-C(=NH)-CH3) -> Am 233 217 ad 1 [CH3][C](=N)O Ami hex ald 1 1 122113 1 ?dd22m 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) -> b-D-Amip 3 3 oddodd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 -> a-L-Amip 3 3 oddodd 1 [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 ANY * 7 3 1superclass: any residue -> ANY 201 112 <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 130 130 .DDxODODDDDDDODD 1 O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3 Ara pen ald 3279 194 11112 1 ?122h arabinose -> a-L-Arap 1169 1079 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Araf 896 172 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-Araf 763 485 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-Araf 251 108 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-D-Araf 114 63 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-L-Araf 106 56 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Araf 101 81 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Araf 68 33 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Arap 45 41 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Arap 44 19 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-D-Arap 43 37 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Ara? 41 25 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Ara? 37 24 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-Araf 29 14 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-Arap 28 18 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> a-D-Arap 26 21 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Ara? 24 23 ?oo?? 3 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> a-?-Arap 17 17 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Arap 11 11 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Araf 5 4 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Ara? 4 4 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> ?-D-Arap 4 4 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-L-Ara? 2 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Ara? 2 2 ?oo?? 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 Ara-ol pen ol 68 36 21112 1 h122h arabinitol -> D-Ara-ol 78 74 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) -> ?-Ara-ol 20 20 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) -> L-Ara-ol 7 7 ooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) Ara4N pen ald 272 90 11112 1 ?122h_4*N 4-amino-4-deoxyarabinose -> b-L-Arap4N 456 354 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Arap4N 41 29 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-Arap4N 21 15 ooond 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Arap4N 17 14 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> b-L-Ara?4N 4 3 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Ara?4N 3 3 ?oon? 1 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-Ara?4N 1 1 ?oon? 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 Asc hex* ald 9 6 112113 1 ?2d11m 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt -> a-Ascp 10 9 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 -> a-Asc? 3 3 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 -> ?-Asc? 1 1 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1 -> a-Ascf 1 1 ooddod 1 [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 -> ?-Ascp 1 1 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 Asn nsu pep 86 61 0120 1,2,4 A2dA_2*N_4*N asparagine -> ?-Asn 213 212 andN 1 [C](=O)(N)[CH2][CH](N)[C](=O)O -> L-Asn 99 92 andN 1 [C](=O)(N)[CH2][C@H](N)[C](=O)O Asp nsu pep 7 7 0120 1,2,4 A2dA_2*N aspartic acid -> D-Asp 17 17 anda 1 [C](=O)(O)[CH2][C@@H](N)[C](=O)O -> ?-Asp 10 10 anda 1 [C](=O)(O)[CH2][CH](N)[C](=O)O -> L-Asp 5 5 anda 1 [C](=O)(O)[CH2][C@H](N)[C](=O)O aThr nsu pep 16 8 0113 1,2 A22m_2*N allothreonine (2S,3S) -> D-aThr 65 64 anod 1 [CH3][C@@H](O)[C@@H](N)[C](=O)O -> L-aThr 3 3 anod 1 [CH3][C@H](O)[C@H](N)[C](=O)O -> ?-aThr 2 2 anod 2 [CH3][C@@H](O)[C@@H](N)[C](=O)O ; [CH3][C@H](O)[C@H](N)[C](=O)O Beh mva* lip 3 2 0222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCC/3=O behenic acid (docosanoic) -> Beh 16 15 addddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Bn mva* 29 8 0111112 7 *OC(CC^ZCC^ZCC^Z$4) benzoic alcohol -> Bn 45 45 DDDDDDo 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O Bu mva* alk 11 8 2223 1 *OCCCC butanol -> Bu 24 24 oddd 1 [CH3][CH2][CH2][CH2]O But mva* lip 55 20 0223 1 *OCCCC/3=O butyric acid -> But 38 38 addd 1 [CH3][CH2][CH2][C](=O)O Bz mva* 5 1 0111110 7 *OC(CC^ZCC^ZCC^Z$4)/3=O benzoic acid -> Bz 191 163 DDDDDDa 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O C12={5} mva* lip 22 7 022211222223 1 *OCCCCC=^XCCCCCCC/3=O dodec-5-enoic acid -> C12={5} 13 12 adddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O C12={6} mva* lip 1 1 022221122223 1 *OCCCCCC=^XCCCCCC/3=O dodec-6-enoic acid -> C12={6} 1 1 addddDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O C13={6} mva* lip 1 1 0222211222223 1 *OCCCCCC=^XCCCCCCC/3=O tridec-6-enoic acid -> C13={6} 1 1 addddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O C13 mva* lip 6 4 0222222222223 1 *OCCCCCCCCCCCCC/3=O tridecanoic acid -> C13 8 6 adddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O C14={5} mva* lip 1 1 02221122222223 1 *OCCCCC=^XCCCCCCCCC/3=O tetradec-5-enoic acid -> C14={5} 3 3 adddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O C14={6} mva* lip 5 3 02222112222223 1 *OCCCCCC=^XCCCCCCCC/3=O tetradec-6-enoic acid -> C14={6} 4 3 addddDDddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O C14={7} mva* lip 23 8 02222211222223 1 *OCCCCCCC=^XCCCCCCC/3=O tetradec-7-enoic acid -> C14={7} 13 12 adddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O C14={8} mva* lip 1 1 02222221122223 1 *OCCCCCCCC=^XCCCCCC/3=O tetradec-8-enoic acid -> C14={8} 2 2 addddddDDddddd 1 [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O C15={6} mva* lip 1 1 022221122222223 1 *OCCCCCC=^XCCCCCCCCC/3=O pentadec-6-enoic acid -> C15={6} 1 1 addddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O C15 mva* lip 26 7 022222222222223 1 *OCCCCCCCCCCCCCCC/3=O pentadecanoic acid -> C15 34 27 adddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O C16={11} mva* lip 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} 20 18 adddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O C18c{9,11} mva* lip 0 0 022222221212222223 1 *OCCCCCCCCCCCCCCCCC/12C$11/3=O cyclo-9,11-octadecanoic acid C nsu* 2 1 0 1 *OCO*/3=O carbonic acid -> C 41 7 a 1 [C](O)(O)=O Caf nsu* 3 3 010011110 9 *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) -> Caf 274 272 DDOODDDDa 1 [CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O Caryophyllose dod* ald 8 5 112012111313 1 ?2d21d222m_4*1C^RC/2O*2 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose -> a-Caryophyllosep 19 13 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 -> b-Caryophyllosep 2 2 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 -> ?-Caryophyllosep 2 2 oodoodoooddd 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 -> ?-Caryophyllose? 1 1 ?odoodoood?d 2 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O -> Caryophyllosea 1 1 Aodoodooodod 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O Caryose non* ald 2 1 112011103 1 ?1d61215m 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose -> b-Caryosep 22 4 oododoood 1 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 -> b-Caryose? 3 1 ?odo?oood 1 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 -> ?-Caryose? 1 1 ?odo?oood 2 [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[CH](O)1 ; [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O)[C@@]2(O)[CH2][C@H](O)[CH]=O Ccr mva* lip 1 1 022222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O carboceric acid (heptacosanoic acid) -> Ccr 9 9 adddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O cdPam mva* lip 3 3 0222222211222223 1 *OCCCCCCCCC=^ZCCCCCCC/3=O cis-palmitoleic (hexadecenoic) acid -> cdPam 16 15 adddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O CER nsu* lip 20 12 1 @CERAMIDE superclass: ceramide (N-acylated sphyngoid) -> CER 268 268 <ANY> 1 Ceroplastic mva* lip 0 0 02222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O ceroplastic acid (pentatriacontanoic acid) CetEtN nsu 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* 121 39 22? 1 *OCCNC/5C/5C choline (2-(trimethylammonio)ethanol) -> Cho 357 279 odx 1 C[N+](C)(C)[CH2][CH2]O Cin nsu* 7 3 011111110 9 *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O cinnamic acid (E-3-phenylprop-2-enoic) -> Cin 95 92 DDDDDDDDa 1 [CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O cis-Sph nsu* sph 0 0 1 *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) cis-SphC16 nsu* sph 0 0 2111122222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*2 cis-hexadecasphingosine cis-SphC20 nsu* sph 0 0 21111222222222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*2 cis-icosasphingosine cis-SphC22 nsu* sph 0 0 2111122222222222222223 1 *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*2 cis-sphingosine C22 cisIno nsu* ino 0 0 111111 1 111111 cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol) Cm mva* 32 14 0 1 *NCO/3=O carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) -> Cm 206 178 ? 1 [C](=O)(O)N Col hex* ald 54 28 112113 1 ?1d21m 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul -> a-Colp 139 92 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 -> a-Col? 10 10 ?od??d 2 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)1 -> b-Colp 2 2 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 -> ?-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 Crt mva* lip 15 8 02222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O cerotic acid (hexacosanoic acid) -> Crt 77 74 addddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O cVac mva* lip 1 1 022222222211222223 1 *OCCCCCCCCCCC=^ZCCCCCCC/3=O cis-vaccenic (cis-11-octadecenoic) acid -> cVac 23 23 adddddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Cyanidin nsu* 1 1 0001010100010011 3,5,7,53,54 @cyanidin~ 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) -> Cyanidin 108 108 .DODODODDDDDOODD 1 O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1 Cys nsu pep 19 5 012 1,2 A2h_2*N_3*S cysteine -> L-Cys 12 12 anh 1 [CH2](S)[C@H](N)[C](=O)O -> ?-Cys 4 4 anh 1 [CH2](S)[CH](N)[C](=O)O -> D-Cys 1 1 anh 1 [CH2](S)[C@@H](N)[C](=O)O d2Ach mva* lip 0 0 02222221121122222223 1 *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O 8,11-icosadienoic acid d3Ach mva* lip 0 0 02221121121122222223 1 *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O 5,8,11-icosatrienoic acid d4Ach mva* lip 0 0 02221121121121122223 1 *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O arachidonic acid (5,8,11,14-icosatetraenoic acid) Dco mva* lip 55 29 0222222223 1 *OCCCCCCCCCC/3=O capric acid (decanoic acid) -> Dco 100 75 addddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O DD3,9dgulNon5N7N-ulosonic non* ket 0 0 002111113 2 A?d22122m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid DD3,9dthraltNon-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 322 90 1111112 1 ?11222h D-glycero-D-manno-heptose -> a-DDmanHepp 1060 684 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-DDmanHepp 35 15 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> b-DDmanHepp 23 23 oooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-DDmanHep? 3 3 ?oo??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O DDmanHep-ol hep* ol 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 mva* alk 7 4 2222222223 1 *OCCCCCCCCCC decanol -> Dec 14 14 oddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O DEC dec* sug 0 0 1 QQQQQQQQQQ superclass: decose Des oct* ald 0 0 11121333 1 ?21d2m_3*NC/2C 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) Dig hex ald 49 17 121113 1 ?d222m 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose -> b-D-Digp 601 300 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 -> b-?-Digp 78 38 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 -> a-L-Digp 46 32 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 -> a-?-Digp 31 16 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 -> b-L-Digp 15 14 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 -> D-Diga 5 3 Adoood 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O -> ?-D-Dig? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O DL3,9dgalNon5N7N-ulosonic non* ket 3 3 002111113 2 A?d12212m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid -> a-DL3,9dgalNonp5N7N-ulosonic 9 9 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> b-DL3,9dgalNon?5N7N-ulosonic 4 4 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-DL3,9dgalNon?5N7N-ulosonic 3 3 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) -> a-DL3,9dgalNon?5N7N-ulosonic 2 2 a?don?nod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> b-DL3,9dgalNonp5N7N-ulosonic 2 2 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-DL3,9dgalNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) DL3,9dglcNon5N7N-ulosonic non* ket 11 6 002111113 2 A?d12112m_5*N_7*N 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid -> b-DL3,9dglcNonp5N7N-ulosonic 6 6 aodondnod 1 [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O -> a-DL3,9dglcNonp5N7N-ulosonic 1 1 aodondnod 1 [CH3][C@H]([C@@H]([C@@H]1O[C@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O DLglcHep hep* ald 33 13 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 24 24 adddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O epiIno nsu* ino 0 0 111111 1 122222 epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) Eru tet ket 0 0 2012 2 hO2h erythrulose Erwiniose dec* ald 8 5 1120121313 1 ?2d21d2m_4*1C^RC/2O*2 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose -> b-Erwiniose? 8 8 ?odo?dodod 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 -> a-Erwiniose? 2 1 ?odoodod?d 1 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 Ery-ol tet ol 376 61 2112 1 h22h erythritol -> D-Ery-ol 126 126 oooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) -> ?-Ery-ol 36 36 oooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[CH2](O) -> L-Ery-ol 28 28 oooo 1 [CH2](O)[C@H](O)[C@H](O)[CH2](O) Ery-onic tet opn 7 5 0112 1 A22h erythronic acid -> D-Ery-onic 11 11 aooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O -> L-Ery-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@H](O)[C](=O)O -> ?-Ery-onic 3 3 aooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C](=O)O EryN tet ald 0 0 1112 1 ?22h_2*N 2-amino-2-deoxyerythrose eryPen-4-ulo pen ald 0 0 11102 1 ?22Oh erythro-pentos-4-ulose (ald function at C1, keto at C4) eSte mva* lip 0 0 022222221111112223 1 *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/ eleostearic acid (9,11,13-octadecatrienoic acid) Et mva* alk 31 17 23 1 *OCC ethanol -> Et 53 53 od 1 [CH3][CH2]O EtN nsu* 736 307 22 1 *1OCCN*2 2-aminoethanol (ethanolamine) -> EtN 2092 1588 on 1 [CH2](N)[CH2](O) Etg di* ol 7 4 22 1 hh ethylene glycol -> Etg 38 31 oo 1 [CH2](O)[CH2](O) Fo mva* 269 46 0 1 *OC=O formic acid -> Fo 306 187 a 1 [CH](=O)O Fru hex ket 702 96 201112 2 h?122h fructose (arabino-hex-2-ulose) -> b-D-Fruf 604 410 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) -> a-D-Fruf 25 24 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) -> a-D-Frup 18 18 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) -> b-D-Frup 11 11 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) -> ?-D-Fru? 9 9 o?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O) -> ?-D-Fruf 7 7 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) -> ?-?-Fru? 3 3 o?oo?? 6 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C](=O)[CH2](O) -> b-?-Fruf 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2](O) -> ?-D-Frup 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) Fuc hex ald 1044 429 111113 1 ?2112m 6-deoxygalactose (fucose) -> a-L-Fucp 2126 1619 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Fucp 428 419 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Fucp 162 136 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-?-Fucp 74 59 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-Fucp 73 60 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Fucp 60 49 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-?-Fuc? 44 40 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-Fuc? 34 28 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-D-Fucf 32 26 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Fuc? 26 26 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> ?-?-Fuc? 21 19 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-?-Fucp 19 19 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-D-Fucf 7 7 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Fucp 5 5 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-D-Fuc? 4 4 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-D-Fuc? 3 2 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Fuc? 2 2 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-?-Fucp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-?-Fucf 1 1 ooodod 2 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 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 163 62 111113 1 ?2112m_3*N 3-amino-3,6-dideoxygalactose -> a-D-Fucp3N 131 106 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 -> b-D-Fucp3N 70 69 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 -> ?-D-Fucp3N 5 5 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 -> ?-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[CH](O)1 -> a-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 -> a-L-Fucp3N 4 4 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 -> b-L-Fucp3N 2 2 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 -> ?-D-Fuc?3N 1 1 ?on??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](N)[C@@H](O)[CH]=O Fuc4N hex ald 63 23 111113 1 ?2112m_4*N 4-amino-4,6-dideoxygalactose (thomosamine if D) -> a-D-Fucp4N 63 60 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-Fucp4N 5 5 ooondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Fucp4N 5 5 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Fuc?4N 3 3 ?oon?d 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Fucp4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Fucp4N 1 1 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 FucN hex ald 598 259 111113 1 ?2112m_2*N 2-amino-2,6-dideoxygalactose -> a-L-FucpN 461 393 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> a-D-FucpN 149 145 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-FucpN 94 94 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> b-L-FucpN 13 11 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-L-FucpN 7 7 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> ?-D-Fuc?N 5 5 ?no??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-D-FucpN 5 5 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> a-D-Fuc?N 4 4 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-L-FucfN 4 4 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-L-Fuc?N 2 2 ?no??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-L-FucfN 1 1 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-FucfN 1 1 onodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> a-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-Fuc?N 1 1 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 FucN4N hex ald 125 69 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose -> b-D-FucpN4N 111 94 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-FucpN4N 106 99 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-L-FucpN4N 7 7 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 -> a-L-FucpN4N 3 3 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 Fucl hex ket 0 0 201113 2 h?112m 6-deoxy-tagatose (fucolose when L) Fus non* ket 12 5 002111113 2 A?d12111m_5*N fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) -> b-Fusp 5 5 aodondood 1 [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O Gal hex ald 12345 3297 111112 1 ?2112h galactose -> b-D-Galp 9830 6531 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Galp 6231 4353 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Galf 2012 1070 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Galp 499 284 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-?-Galp 293 114 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-D-Galf 183 144 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Galp 135 51 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> ?-D-Gal? 132 127 ?oo??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-D-Gal? 126 93 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Galf 109 53 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-D-Gal? 106 51 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-?-Galp 99 58 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Gal? 67 42 ?oo??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> ?-D-Galf 57 44 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> b-?-Gal? 46 24 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-?-Gal? 33 10 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Galf 29 18 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> a-L-Galp 19 15 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-?-Galf 10 8 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-L-Galp 9 6 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> D-Gala 1 1 Aooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O Gal-ol hex ol 10 5 211112 1 h2112h galactitol -> D-Gal-ol 90 90 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) -> ?-Gal-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) Gal1N hex ald 1 1 111112 1 ?2112h_1*N 1-amino-1-deoxygalactose (used for N-glycans) -> b-D-Galp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 Gal3N hex ald 0 0 111112 1 ?2112h_3*N 3-amino-3-deoxygalactose GalA hex ald 681 294 111110 1 ?2112A galacturonic acid -> a-D-GalpA 1445 1078 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-GalpA 444 396 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-GalpA 110 28 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-D-GalpA 76 37 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-GalpA 20 16 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Gal?A 9 5 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-GalpA 7 5 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Gal?A 5 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-D-Gal?A 4 4 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-L-GalpA 2 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 GalN hex ald 2371 932 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose -> a-D-GalpN 2131 1827 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-GalpN 1985 1701 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-GalpN 109 94 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> D-GalaN 57 57 Anoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-D-Gal?N 30 30 ?no??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> b-D-GalfN 21 21 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> b-?-GalpN 17 17 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> a-?-GalpN 8 5 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> a-D-Gal?N 7 7 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-Gal?N 6 6 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-?-Gal?N 6 5 ?no??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-D-GalfN 3 3 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-?-Gal?N 3 3 ?no??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> L-GalaN 2 2 Anoooo 1 [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> ?-?-GalpN 1 1 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> b-?-GalfN 1 1 onodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> a-?-Gal?N 1 1 ?no??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 GalN-ol hex ol 3 3 211112 1 h2112h_2*N 2-amino-2-deoxygalactitol -> D-GalN-ol 17 17 onoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) -> ?-GalN-ol 1 1 onoooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) GalN1N hex ald 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 2 2 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 GalN3N hex ald 0 0 111112 1 ?2112h_2*N_3*N 2,3-diamino-2,3-dideoxygalactose 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 374 139 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid -> a-D-GalpNA 436 305 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> a-L-GalpNA 70 69 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-GalpNA 11 11 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-GalpNA 3 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> a-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-L-GalpNA 2 2 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 Gc nsu* lip 11 5 02 1 *1OCCO*2/3=O glycolic acid (2-hydroxyacetic acid) -> Gc 109 85 ao 1 [CH2](O)[C](=O)O Geddic mva* lip 0 0 0222222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O geddic acid (tetratriacontanoic acid) Glc hex ald 21320 4390 111112 1 ?2122h glucose -> b-D-Glcp 24673 14601 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Glcp 9755 5501 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Glcp 908 639 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-D-Glc? 237 229 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-?-Glcp 146 70 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Glc? 112 25 ?oo??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O -> a-?-Glcp 87 57 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-?-Glc? 84 26 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Glcp 70 42 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Glc? 58 42 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Glc? 50 50 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-Glc? 28 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Glcf 11 5 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-L-Glcp 6 6 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-D-Glcf 4 3 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Glcp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Glcp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 Glc-ol hex ol 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 23 19 111112 1 ?2122h_1*N 1-amino-1-deoxyglucose (used for N-glycans) -> b-D-Glcp1N 52 52 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 -> ?-D-Glcp1N 7 7 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 Glc1S hex ald 10 2 111112 1 ?2122m_1*S 1-thioglucose (with C-SH bond) -> b-D-Glcp1S 59 59 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1 -> ?-D-Glcp1S 8 8 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 Glc3N hex ald 2 2 111112 1 ?2122h_3*N 3-amino-3-deoxy-glucose (kanosamine when D) -> a-D-Glcp3N 6 6 oonodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 Glc3NA hex ald 1 1 111110 1 ?2122A_3*N 3-amino-3-deoxyglucuronic acid -> b-D-Glcp3NA 17 10 oonoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 Glc6N hex ald 2 2 111112 1 ?2122h_6*N 6-amino-6-deoxyglucose -> a-D-Glcp6N 3 3 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Glcp6N 1 1 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 GlcA hex ald 1973 812 111110 1 ?2122A glucuronic acid -> b-D-GlcpA 3114 2742 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-GlcpA 761 711 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-GlcpA 77 58 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-?-GlcpA 45 34 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-D-Glc?A 14 14 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-?-GlcpA 10 6 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-?-GlcpA 10 10 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-D-Glc?A 7 7 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> ?-?-Glc?A 6 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> b-?-Glc?A 3 3 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-GlcpA 2 2 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> D-GlcaA 1 1 Aooooa 1 [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O GlcN hex ald 10175 3161 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose -> b-D-GlcpN 9636 6919 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-GlcpN 4757 4203 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-D-GlcpN 600 546 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> ?-D-Glc?N 342 340 ?no??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O -> b-D-Glc?N 77 70 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-Glc?N 55 55 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-?-GlcpN 41 25 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-?-Glc?N 35 26 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-?-GlcpN 21 19 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> a-?-GlcpN 20 20 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> ?-?-Glc?N 15 15 ?no??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-?-Glc?N 11 11 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 -> a-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-?-GlcfN 1 1 onodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 GlcN-ol hex ol 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 84 60 111112 1 ?2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) -> b-D-GlcpN1N 208 208 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 -> ?-D-GlcpN1N 57 57 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 -> ?-D-Glc?N1N 12 12 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1 -> b-D-Glc?N1N 6 6 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1 -> ?-?-Glc?N1N 5 5 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](N)1 -> b-?-Glc?N1N 4 4 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](N)1 -> a-D-GlcpN1N 1 1 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 -> ?-?-GlcpN1N 1 1 nnoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1 GlcN3N hex ald 171 80 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 183 68 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid -> b-D-GlcpN3NA 175 146 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 -> a-D-GlcpN3NA 9 9 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 -> ?-D-GlcpN3NA 6 6 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 -> b-L-GlcpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 -> b-?-GlcpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 GlcNA hex ald 44 25 111110 1 ?2122A_2*N 2-amino-2-deoxyglucuronic acid -> b-D-GlcpNA 44 36 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-GlcpNA 32 32 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> a-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> b-L-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-D-Glc?NA 1 1 ?no??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-?-Glc?NA 1 1 ?no??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1 Gln nsu pep 6 6 01220 1,2,5 A2ddA_2*N_5*N glutamine -> L-Gln 17 17 anddN 1 [C](=O)(N)[CH2][CH2][C@H](N)[C](=O)O -> ?-Gln 16 15 anddN 1 [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O -> D-Gln 7 7 anddN 1 [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O Glt nsu* 0 0 02220 1,5 *OCCCCCO*/7=O/3=O glutaric acid (HOOC-CH2-CH2-CH2-COOH) Glu nsu pep 19 11 01220 1,2,5 A2ddA_2*N glutamic acid -> D-Glu 139 111 andda 1 [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O -> ?-Glu 50 39 andda 1 [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O -> L-Glu 27 27 andda 1 [C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O Gly nsu* pep 85 39 02 1,2 Ah_2*N glycine -> Gly 193 163 an 1 [CH2](N)[C](=O)O Gro tri ol 1194 376 212 1 h2h glycerol -> ?-Gro 1214 977 ooo 1 [CH2](O)[CH](O)[CH2](O) -> D-Gro 390 341 ooo 1 [CH2](O)[C@@H](O)[CH2](O) -> L-Gro 172 134 ooo 1 [CH2](O)[C@H](O)[CH2](O) -> S-Gro 31 20 ooo 1 [CH2](O)[C@@H](O)[CH2](O) -> R-Gro 13 12 ooo 1 [CH2](O)[C@@H](O)[CH2](O) Gro-al tri opn 18 13 112 1 o2h glyceraldehyde -> ?-Gro-al 28 28 Aoo 1 [CH2](O)[CH](O)[CH]=O -> L-Gro-al 2 2 Aoo 1 [CH2](O)[C@H](O)[CH]=O -> D-Gro-al 2 2 Aoo 1 [CH2](O)[C@@H](O)[CH]=O GroA nsu lip 47 31 012 1,2 A2h glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac -> ?-GroA 37 37 aoo 1 [CH2](O)[CH](O)[C](=O)O -> D-GroA 36 33 aoo 1 [CH2](O)[C@@H](O)[C](=O)O -> L-GroA 23 22 aoo 1 [CH2](O)[C@H](O)[C](=O)O GroN tri ol 65 24 212 1,2 h2h_2*N 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. -> ?-GroN 51 46 ono 1 [CH2](O)[CH](N)[CH2](O) -> D-GroN 5 5 ono 1 [CH2](O)[C@@H](N)[CH2](O) -> L-GroN 1 1 ono 1 [CH2](O)[C@H](N)[CH2](O) Gul hex ald 1 1 111112 1 ?2212h gulose -> a-L-Gulp 5 5 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-D-Gulp 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-D-Gulp 1 1 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Gulp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 Gul-ol hex ol 0 0 211112 1 h2212h gulitol GulA hex ald 31 12 111110 1 ?2212A guluronic acid -> a-L-GulpA 76 62 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-Gul?A 6 6 ?oo??a 3 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> a-L-Gul?A 3 2 ?oo??a 2 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> b-D-GulpA 2 2 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-L-GulpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 GulN3N hex ald 0 0 111112 1 ?2212h_2*N_3*N 2,3-diamino-2,3-dideoxygulose GulN3NA hex ald 11 5 111110 1 ?2212A_2*N_3*N 2,3-diamino-2,3-dideoxyguluronic acid -> a-L-GulpN3NA 36 35 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 -> ?-L-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 -> b-D-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 GulNA hex ald 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 49 13 1,2alias: heptose -> a-?-Hepp 59 30 ??????? 1 -> ?-?-Hepp 42 23 ??????? 1 -> b-?-Hepp 20 11 ??????? 1 -> a-?-Hep 4 1 ??????? 1 -> ?-D-Hepp 3 1 ??????? 1 -> a-D-Hepp 2 2 ??????? 1 HEP hep* sug 8 1 1 QQQQQQQ superclass: heptose -> HEP 35 25 <ANY> 1 Hex hex sug 6 3 1,2alias: 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 HEX hex* sug 52 6 1 QQQQQQ superclass: hexose -> HEX 24 10 <ANY> 1 Hp mva* alk 0 0 2222223 1 *OCCCCCCC heptanol HSer nsu pep 1 1 0122 1,2 A2dh_2*N homoserine -> D-HSer 4 4 ando 1 [CH2](O)[CH2][C@@H](N)[C](=O)O Hx mva* alk 6 3 222223 1 *OCCCCCC hexanol -> Hx 11 11 oddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2]O Hxo mva* lip 33 14 022223 1 *OCCCCCC/3=O hexanoic acid -> Hxo 65 43 addddd 1 [CH3][CH2][CH2][CH2][CH2][C](=O)O iBut mva* lip 15 6 0133 1 *OCCC/4C/3=O isobutyric acid -> iBut 59 38 addd 1 [CH3][CH]([CH3])[C](=O)O iC13 mva* lip 2 2 0222222222133 1 *OCCCCCCCCCCCC/13C/3=O iso-tridecanoic acid -> iC13 4 3 adddddddddddd 1 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O iC15 mva* lip 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 20 20 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Ido?A 2 2 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-IdopA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 IdoN3N hex ald 0 0 111112 1 ?1212h_2*N_3*N 2,3-diamino-2,3-dideoxyidose iGln nsu pep 1 1 02210 1,4,5 Add2A_4*N_5*N isoglutamine -> D-iGln 13 10 addnn 1 [C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O -> ?-iGln 2 2 addnn 1 [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O Ile nsu pep 1 1 011233 1,2 A2ddm_2*N_3*C isoleucine -> ?-Ile 9 7 andddd 2 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O ; [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O -> L-Ile 6 6 andddd 1 [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O -> D-Ile 2 2 andddd 1 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O INO nsu* 11 3 1 QQQQQQ superclass: any inositol -> INO 143 141 <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 4 3 02133 1 *OCCCC/5C/3=O isovaleric acid -> iVl 19 19 adddd 1 [CH3][CH]([CH3])[CH2][C](=O)O Kaempferol nsu* 5 5 0000010100011011 3,5,7,54 @kaempferol~ 3,5,7,4'-tetrahydroxyflavone (atom 1 is O) -> Kaempferol 272 272 .DOxODODDDDDDODD 1 O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O Kdn non* ket 31 19 002111112 2 A?d21122h ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) -> a-Kdnp 52 52 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) -> b-Kdnp 25 25 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> b-Kdn? 4 4 a?do??ooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Kdnp 1 1 aodoodooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> ?-Kdn? 1 1 a?do??ooo 3 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2][C](=O)[C](=O)(O) Kdo oct* ket 975 404 00211112 2 A?d1122h ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) -> a-Kdop 3233 1971 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-Kdo? 653 639 a?do??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][C](=O)[C](=O)(O) -> a-Kdo? 303 260 a?do??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-Kdop 277 209 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) -> b-Kdop 95 88 aodoodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> b-Kdo? 28 15 a?do??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Kdof 9 9 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) -> b-Kdof 4 4 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) -> a-Kdof 1 1 aododooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) 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? 5 5 a?oo??oo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) -> ?-Ko? 2 2 a?oo??oo 3 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C](=O)[C](=O)(O) Lac nsu lip 146 92 013 1,2 *1OCC^XO*2/4C/3=O lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac -> R-Lac 99 98 aod 1 [CH3][C@@H](O)[C](=O)O -> S-Lac 89 88 aod 1 [CH3][C@H](O)[C](=O)O -> ?-Lac 65 63 aod 1 [CH3][CH](O)[C](=O)O Lau mva* lip 367 177 022222222223 1 *OCCCCCCCCCCCC/3=O lauric acid (dodecanoic acid) -> Lau 626 503 addddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O 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 1205 235 1111112 1 ?11221h L-glycero-D-manno-heptose -> a-LDmanHepp 6030 2317 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-LDmanHepp 74 43 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> a-LDmanHep? 49 31 ?oo??oo 2 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-LDmanHep? 32 30 ?oo??oo 3 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> b-LDmanHepp 19 19 oooodoo 1 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 LDmanHep-ol hep* ol 0 0 2111112 1 h11221h L-glycero-D-manno-heptitol Leg non* ket 62 32 002111113 2 A?d21122m_5*N_7*N legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) -> a-Legp 73 72 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) -> b-Legp 13 13 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> b-Leg? 5 5 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Legp 5 5 aodondnod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> ?-Leg? 4 4 a?don?nod 2 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O) -> a-Leg? 2 2 a?don?nod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) Leu nsu pep 8 4 012133 1,2 A2ddm_2*N_4*C leucine -> ?-Leu 13 13 andddd 1 [CH3][CH]([CH3])[CH2][CH](N)[C](=O)O -> L-Leu 8 6 andddd 1 [CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O -> D-Leu 4 2 andddd 1 [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O Lig mva* lip 5 4 022222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O lignoceric acid (tetracosanoic acid) -> Lig 40 40 addddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Lin mva* lip 14 4 022222221121122223 1 *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/ linoleic acid (cis,cis-9,12-octadecadienoic acid) -> Lin 39 27 adddddddDDdDDddddd 1 [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Lincose1SMe6N non* ald 0 0 111111133 6 a211222m_1*SC_6*N 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide) LIP nsu* lip 1326 206 1 Asuperclass: lipid residue -> LIP 1460 837 <ANY> 1 LLmanHep hep* ald 144 12 1111112 1 ?22111h L-glycero-L-manno-heptose -> a-LLmanHepp 57 12 oooodoo 1 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 Lys nsu pep 33 15 012222 1,2,6 A2dddh_2*N_6*N lysine -> L-Lys 161 134 andddn 1 [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O -> ?-Lys 51 39 andddn 1 [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O -> D-Lys 4 1 andddn 1 [CH2](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O Lyx pen ald 5 4 11112 1 ?112h lyxose -> a-D-Lyxp 11 10 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Lyxp 8 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-L-Lyxp 4 4 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-L-Lyxp 1 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 Lyx-ol pen ol 10 5 21112 1 h112h lyxitol -> D-Lyx-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) LyxN2CMe-onic hex opn 0 0 001123 1 A512h_2*N_2*C 2-amino-2-deoxy-2-C-methyllyxonic acid Mal nsu* 13 7 020 1,3 *OCCCO*/5=O/3=O malonic acid (HOOC-CH2-COOH) -> Mal 123 122 ada 1 [C](=O)(O)[CH2][C](=O)(O) Man hex ald 22435 2646 111112 1 ?1122h mannose -> a-D-Manp 20068 5243 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Manp 4327 3002 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-?-Manp 753 238 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Manp 607 387 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> a-?-Man? 238 54 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Man? 177 176 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> b-?-Manp 144 118 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Man? 127 83 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> a-L-Manp 96 89 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Manp 49 41 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> ?-?-Man? 33 18 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 -> b-?-Man? 29 19 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Man? 19 19 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> a-L-Man? 15 3 ?oo??o 2 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-D-Manf 10 6 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> b-L-Manp 8 8 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Manf 4 4 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Man? 3 3 ?oo??o 3 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O -> ?-L-Manp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 Man-ol hex ol 102 60 211112 1 h1122h mannitol -> D-Man-ol 144 140 oooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) -> ?-Man-ol 29 27 oooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> L-Man-ol 2 2 oooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) Man-onic hex opn 19 10 011112 1 A1122h mannonic acid -> D-Man-onic 16 16 aooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O Man1N hex ald 7 3 111112 1 ?1122h_1*N 1-amino-1-deoxymannose -> a-D-Manp1N 15 15 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1 -> ?-D-Manp1N 12 12 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 -> b-?-Manp1N 3 3 nooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)1 -> b-D-Manp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 -> b-D-Man?1N 1 1 noo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](N)1 ManA hex ald 48 16 111110 1 ?1122A mannuronic acid -> b-D-ManpA 106 70 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-D-ManpA 4 2 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> ?-D-Man?A 1 1 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> a-D-ManpA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Man?A 1 1 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-ManpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ManN hex ald 613 143 111112 1 ?1122h_2*N 2-amino-2-deoxymannose -> b-D-ManpN 287 232 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 -> a-D-ManpN 110 81 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 -> b-?-ManpN 28 7 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 -> ?-D-ManpN 16 16 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 -> ?-?-ManpN 1 1 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1 ManN3N hex ald 0 0 111112 1 ?1122h_2*N_3*N 2,3-diamino-2,3-dideoxymannose ManN3NA hex ald 104 36 111110 1 ?1122A_2*N_3*N 2,3-diamino-2,3-dideoxymannuronic acid -> b-D-ManpN3NA 217 150 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 -> a-D-ManpN3NA 2 2 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1 -> ?-D-ManpN3NA 1 1 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 -> ?-?-ManpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 ManNA hex ald 203 72 111110 1 ?1122A_2*N 2-amino-2-deoxymannuronic acid -> b-D-ManpNA 176 153 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 -> ?-D-ManpNA 4 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 -> a-D-ManpNA 3 3 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 -> b-D-Man?NA 2 2 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](N)[C@H](O)1 -> ?-?-ManpNA 2 1 onooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1 Mar mva* lip 27 6 02222222222222223 1 *OCCCCCCCCCCCCCCCCC/3=O margaric acid (heptadecanoic acid) -> Mar 38 24 adddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Me mva* alk 1471 633 3 1 *OC methanol -> Me 6490 3689 o 1 [CH3]O Mon mva* lip 13 5 0222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O montanic acid (octacosanoic acid) -> Mon 8 8 addddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O mPmN2 nsu* pep 9 5 0122210 1,7 A2ddd1A_2*N_6*N meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) -> mPmN2 61 51 andddna 1 [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O mucoIno nsu* ino 0 0 111111 1 112112 muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol) Mur non* ald 19 14 111112103 1 ?2122h_2*N_3*OC^RCO/4=O/3C 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) -> b-Murp 87 63 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 -> a-Murp 78 78 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 -> ?-Mur? 30 26 ?nx??odad 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O -> ?-Murp 24 20 onxododad 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 -> b-Mur? 5 5 ?nx??odad 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 -> Mura 4 4 Anxooodad 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O -> a-Mur? 2 2 ?nx??odad 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 MVA mva* 0 0 1superclass: 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 199 10 01122222222222222322222222222223 1 *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O corynomycolic acid (C32) -> Mycolic 65 21 adoddddddddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O myoIno nsu* ino 334 131 111111 1 111212 myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] -> myoIno 550 547 oooooo 1 [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 Myr mva* lip 411 177 02222222222223 1 *OCCCCCCCCCCCCCC/3=O myristic acid (tetradecanoic acid) -> Myr 592 483 addddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Myricetin nsu* 1 1 0000010100010001 3,5,7,53,54,55 @myricetin~ 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O) -> Myricetin 44 44 .DOxODODDDDDOOOD 1 O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O neoIno nsu* ino 0 0 111111 1 111222 neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol) Neu non* ket 487 128 002111112 2 A?d21122h_5*N neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) -> a-Neup 1062 772 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) -> a-Neu? 18 14 a?don?ooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) -> ?-Neup 14 13 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> b-Neup 11 11 aodondooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Neu? 4 4 a?don?ooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O) -> b-Neu? 1 1 a?don?ooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) NH2 mva* 123 63 0 1 *N ammonia -> NH2 310 213 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 9 6 adddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Non non sug 0 0 1,2alias: nonose NON non* sug 0 0 1 QQQQQQQQQ superclass: nonose nucA nsu* 61 11 1111210001 3 a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O adenosine (A, bDRibf + 6-aminopurine) -> nucA 58 45 xoodoDDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 nucC nsu* 19 7 111120011 3 a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) -> nucC 64 54 xoodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1 nucdA nsu* 15 3 1211210001 3 ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O deoxyadenosine (dA, bD2dRibf + 6-aminopurine) -> nucdA 14 7 xdodoDDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 nucdG nsu* 9 3 1211200001 3 ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) -> nucdG 21 14 xdodoNDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 nucdT nsu* 13 7 1211200013 3 ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O deoxythymidine (dT, bD2dRibf + 5-methyluracil) -> nucdT 84 59 xdodoNNDDd 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 nucdU nsu* 13 2 121120011 3 ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) -> nucdU 3 3 xdodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 nucG nsu* 40 7 1111200001 3 a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O guanosine (G, bDRibf + 2-amino-6-hydroxypurine) -> nucG 66 56 xoodoNDDND 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 nucT nsu* 17 4 1111200013 3 a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O thymidine (T, bDRibf + 5-methyluracil) -> nucT 31 21 xoodoNNDDd 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 nucU nsu* 40 16 111120011 3 a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) -> nucU 140 134 xoodoxNDD 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 Nva nsu pep 0 0 01223 1,2 A2ddm_2*N norvaline Oc mva* alk 20 8 22222223 1 *OCCCCCCCC octanol -> Oc 29 29 oddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O Oco mva* lip 53 16 02222223 1 *OCCCCCCCC/3=O octanoic acid -> Oco 79 60 addddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Oct oct sug 0 0 1,2alias: octose OCT oct* sug 0 0 1 QQQQQQQQ superclass: octose Ole mva* lip 42 14 022222221122222223 1 *OCCCCCCCCC=^ZCCCCCCCCC/3=O oleic acid (cis-9-octadecenoic acid) -> Ole 119 99 adddddddDDdddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Oli hex ald 14 10 121113 1 ?d122m 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose -> b-D-Olip 314 211 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 -> b-?-Olip 39 22 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@H](O)1 -> a-L-Olip 20 19 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 -> a-D-Olip 11 11 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 -> ?-D-Oli? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O -> a-?-Olip 1 1 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 -> ?-D-Olip 1 1 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 Orn nsu pep 5 2 01222 1,2,5 A2ddh_2*N_5*N ornithine -> L-Orn 3 3 anddn 1 [CH2](N)[CH2][CH2][C@H](N)[C](=O)O -> D-Orn 2 1 anddn 1 [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O Ors nsu* 15 13 00101003 7 @orsellinic~ 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7 -> Ors 49 38 DODODDad 1 [C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O P nsu* 5396 1438 0 0 *OPO*/3O/3=O phosphoric acid -> P 11681 6345 a 1 [1P](O)(O)(O)=O Pam mva* lip 344 138 0222222222222223 1 *OCCCCCCCCCCCCCCCC/3=O palmitic acid (hexadecanoic acid) -> Pam 644 541 addddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Par hex* ald 83 16 112113 1 ?2d22m 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll -> a-Parp 44 39 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 -> b-Parf 11 11 ooddod 1 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 -> b-Parp 9 9 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1 -> a-Parf 3 3 ooddod 1 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 -> ?-Par? 2 2 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[CH](O)1 -> a-Par? 2 2 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 -> ?-Parp 1 1 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 Pau4CHe oct ald 25 10 12101313 1 ?d112m_4*1CC/2O*2 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) -> a-L-Paup4CHe 23 23 odooddod 1 [CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O Pen pen sug 0 0 1,2alias: pentose PEN pen* sug 0 0 1 QQQQQ superclass: pentose Phe nsu pep 8 4 012011111 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3) phenylalanine -> D-Phe 43 43 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O -> ?-Phe 25 21 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O -> L-Phe 11 11 andDDDDDD 1 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O PhNO2 mva* 1 1 011011 1 *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O @paranitrolhenol~ -> PhNO2 5 5 ODDxDD 1 [CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O) phSph nsu* sph 4 2 1 *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) -> phSph 22 22 <ANY> 1 phSphC18 nsu* sph 66 21 211122222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 phytosphingosine -> phSphC18 209 209 onoodddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O phSphC20 nsu* sph 12 3 21112222222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 icosaphytosphingosine -> phSphC20 14 14 onoodddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O phSphC22 nsu* sph 0 0 2111222222222222222223 1 *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 phytosphingosine C22 Phthi mva* lip 7 2 001121222222222222222223333 1 *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid) -> Phthi 12 3 aDDdddddddddddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O Ply nsu pep 0 0 012222011213 1,2 A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine) Pp mva* 45 12 023 1 *OCCC/3=O propanoic acid -> Pp 82 43 add 1 [CH3][CH2][C](=O)O Pr mva* alk 12 8 223 1 *OCCC propanol -> Pr 63 63 odd 1 [CH3][CH2][CH2]O Pro nsu pep 4 2 01222 1 A2ddh_2-5*N* proline -> ?-Pro 82 40 anddx 1 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O) -> L-Pro 11 6 anddx 1 [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O) -> D-Pro 5 5 anddx 1 [CH2]1[CH2][CH2][C@@H](N1)[C](=O)(O) Pro-5-oxo nsu 0 0 01220 1 AxddA_2-5*N* 5-oxoprolin (pyroglutamic acid, pidolic acid) Protopanaxadiol20s nsu* 16 6 221012201021102213303221033333 3,12,20 @20S-protopanaxadiol~ 20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png -> Protopanaxadiol20s 76 76 ddoddddddddodddddddodddDDddddd 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C Protopanaxatriol20s nsu* 5 5 221011201021102213303221033333 3,6,12,20 @20S-protopanaxatriol~ 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol) -> Protopanaxatriol20s 38 38 ddoddodddddodddddddodddDDddddd 1 O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O Pse non* ket 157 68 002111113 2 A?d22111m_5*N_7*N pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) -> b-Psep 107 103 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) -> a-Psep 65 63 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> ?-Psep 18 18 aodondnod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) -> ?-Pse? 15 15 a?don?nod 2 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) ; [CH3][C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)[CH2][C](=O)[C](=O)(O) -> a-Pse? 9 7 a?don?nod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) -> b-Pse? 7 5 a?don?nod 1 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) Psyllic mva* lip 0 0 022222222222222222222222222222223 1 *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O psyllic acid (tritriacontanoic acid) Pyr nsu 526 245 003 2 *OC^XO*/3CO/6=O/3C pyruvic acetal (2-oxopropanoic acid acetal) -> ?-Pyr 268 234 aAd 1 [CH3][C](O)(O)[C](=O)O -> R-Pyr 175 161 aAd 1 [CH3][C](O)(O)[C](=O)O -> S-Pyr 171 164 aAd 1 [CH3][C](O)(O)[C](=O)O Quercetin nsu* 85 24 0000010100010011 3,5,7,53,54 @quercetin~ 3,5,7,3',4'-pentahydroxyflavone -> Quercetin 286 285 .DOxODODDDDDOODD 1 O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O Qui hex ald 4 3 111113 1 ?2122m 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose) -> b-D-Quip 204 177 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-L-Quip 14 14 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-D-Qui? 7 7 ?oo??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> a-D-Quip 5 5 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Quip 3 3 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-D-Qui? 1 1 ?oo??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Quip 1 1 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 Qui-ol hex ol 0 0 211113 1 h2122m 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol Qui1N4N hex ald 2 1 111113 1 ?2122m_1*N_4*N 1,4-diamino-1,4,6-trideoxyglucopyranose -> b-D-Quip1N4N 1 1 noondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1 Qui3N hex ald 74 57 111113 1 ?2122m_3*N 3-amino-3,6-dideoxyglucose -> b-D-Quip3N 142 129 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 -> a-D-Quip3N 45 45 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 -> b-L-Quip3N 16 9 oonodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 -> b-D-Qui?3N 2 2 ?on??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](N)[C@@H](O)[C@H](O)1 -> b-?-Quip3N 2 2 oonodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 -> ?-D-Qui?3N 2 2 ?on??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH]=O -> ?-D-Quip3N 2 2 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[CH](O)1 -> a-L-Quip3N 1 1 oonodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 -> a-?-Quip3N 1 1 oonodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 Qui4N hex ald 85 48 111113 1 ?2122m_4*N 4-amino-4,6-dideoxyglucose (viosamine if D) -> b-D-Quip4N 181 178 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Quip4N 37 36 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Quip4N 8 8 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> b-D-Qui?4N 4 4 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Quip4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Quip4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Qui?4N 1 1 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Qui?4N 1 1 ?oon?d 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)[CH]=O QuiN hex ald 286 147 111113 1 ?2122m_2*N 2-amino-2,6-dideoxyglucose -> b-D-QuipN 259 254 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-L-QuipN 125 87 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> a-D-QuipN 111 103 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-D-QuipN 16 13 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> b-L-QuipN 9 9 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-D-Qui?N 6 6 ?no??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-?-QuipN 2 2 onoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> b-?-QuipN 2 2 onoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 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 268 115 111113 1 ?2122m_2*N_4*N 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) -> b-D-QuipN4N 211 206 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-QuipN4N 86 83 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-D-QuipN4N 7 7 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 -> ?-D-Qui?N4N 5 5 ?non?d 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH]=O -> a-D-Qui?N4N 3 3 ?non?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-?-QuipN4N 2 2 onondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[CH](O)1 -> a-?-QuipN4N 1 1 onondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1 -> a-L-QuipN4N 1 1 onondd 1 [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@H](O)1 QuiN4N-ol hex ol 1 1 211113 1 h2122m_2*N_4*N 2,4-diamino-2,4,6-trideoxyglucitol -> D-QuiN4N-ol 2 2 ononod 1 [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O) Rha hex ald 5432 1374 111113 1 ?1122m 6-deoxymannose (rhamnose) -> a-L-Rhap 9687 5946 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-Rhap 690 296 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-L-Rhap 613 553 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Rhap 176 126 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> ?-?-Rhap 175 78 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> b-D-Rhap 128 107 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-?-Rhap 116 69 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-L-Rha? 81 81 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-L-Rha? 33 32 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-?-Rhap 19 15 oooodd 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Rha? 17 14 ?oo??d 6 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O -> b-L-Rha? 4 4 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Rha? 4 4 ?oo??d 3 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> L-Rhaa 4 4 Aooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-?-Rha? 3 3 ?oo??d 4 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Rhap 2 2 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> b-L-Rhaf 1 1 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Rha? 1 1 ?oo??d 2 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 Rha-ol hex ol 7 6 211113 1 h1122m 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?) -> L-Rha-ol 33 33 oooood 1 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> ?-Rha-ol 8 8 oooood 2 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> D-Rha-ol 3 3 oooood 1 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) Rha3CMe hep ald 3 2 1101133 1 ?1522m_3*C 3-C-methylrhamnose (evalose) -> b-D-Rhap3CMe 5 3 ooooddd 1 [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 -> a-L-Rhap3CMe 3 3 ooooddd 1 [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 -> b-?-Rhap3CMe 2 1 ooooddd 2 [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@@H](O)1 Rha3N hex ald 13 7 111113 1 ?1122m_3*N 3-amino-3,6-dideoxymannose (mycosamine if D) -> b-D-Rhap3N 13 13 oonodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1 Rha4N hex ald 265 29 111113 1 ?1122m_4*N 4-amino-4,6-dideoxymannose (perosamine if D) -> a-D-Rhap4N 425 179 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Rhap4N 19 19 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1 -> a-L-Rhap4N 16 12 ooondd 1 [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-Rha?4N 10 4 ?oon?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 -> a-?-Rhap4N 7 3 ooondd 2 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Rhap4N 1 1 ooondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[CH](O)1 RhaN hex ald 15 8 111113 1 ?1122m_2*N 2-amino-2,6-dideoxymannose -> a-L-RhapN 8 8 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 -> b-L-RhapN 3 3 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 -> a-D-RhapN 3 2 onoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 -> ?-L-Rha?N 1 1 ?no??d 3 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](N)[CH]=O RhaN3N hex ald 12 8 111113 1 ?1122m_2*N_3*N 2,3-diamino-2,3,6-trideoxymannose -> b-L-RhapN3N 20 20 onnodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1 -> ?-L-RhapN3N 1 1 onnodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 -> b-D-RhapN3N 1 1 onnodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 RhaN4N hex ald 2 2 111113 1 ?1122m_2*N_4*N 2,4-diamino-2,4,6-trideoxymannose -> a-D-Rha?N4N 1 1 ?non?d 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 -> a-D-RhapN4N 1 1 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 -> b-D-RhapN4N 1 1 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1 Rho hex* ald 14 10 122113 1 ?dd21m 2,3,6-trideoxy-L-threo-hexose (rhodinose) -> a-Rhop 47 32 oddodd 1 [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 -> b-Rhop 2 2 oddodd 1 [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1 Rhon oct ald 3 3 12111333 1 ?d112m_3*NC/2C 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine) -> a-L-Rhonp 29 24 odnodddd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1 -> ?-D-Rhonp 1 1 odnodddd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1 -> a-D-Rhonp 1 1 odnodddd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1 Rib pen ald 367 159 11112 1 ?222h ribose -> b-D-Ribf 298 242 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-Ribf 64 61 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Ribp 45 43 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Rib? 5 5 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-?-Ribf 5 5 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> b-?-Ribf 4 4 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Ribf 4 4 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 -> b-?-Ribp 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Ribf 1 1 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[CH](O)1 -> ?-D-Ribp 1 1 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 Rib-ol pen ol 326 145 21112 1 h222h ribitol -> D-Rib-ol 312 263 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> ?-Rib-ol 149 127 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O) RibA pen ald 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 8 8 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-D-S6Qui? 3 3 ?oo??x 2 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](S(=O)(=O)O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-S6Quip 2 2 oooodx 1 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 S nsu* 315 57 0 0 *OSO*/3=O/3=O sulfuric acid -> S 716 412 a 1 [1S](O)(O)(=O)=O Sal nsu* 3 1 0011110 7 *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O 2-hydroxybenzoic acid (salicylic acid) -> Sal 24 24 DODDDDa 1 [CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O Sec nsu pep 0 0 012 1,2 A2h_2*N_3*Se selenocysteine Ser nsu pep 74 37 012 1,2 A2h_2*N serine -> ?-Ser 176 129 ano 1 [CH2](O)[CH](N)[C](=O)O -> L-Ser 92 70 ano 1 [CH2](O)[C@H](N)[C](=O)O -> D-Ser 9 7 ano 1 [CH2](O)[C@@H](N)[C](=O)O 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 25 10 1 *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) -> Sph 36 36 <ANY> 1 SPH nsu* lip 5 3 1 @SPHINGOID superclass: sphyngoid -> SPH 6 6 <ANY> 1 SphC16 nsu* sph 5 3 2111122222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*2 hexadecasphingosine -> SphC16 3 3 onoDDddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O SphC18 nsu* sph 11 5 211112222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2 sphingosine -> SphC18 172 171 onoDDddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O SphC22 nsu* sph 0 0 2111122222222222222223 1 *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*2 sphingosine C22 Sphd nsu* sph 24 10 1 *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 any 4E,8E-sphingadienine -> Sphd 35 35 <ANY> 1 SphdC18 nsu* sph 5 3 211112211222222223 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2 4E,8E-sphingadienine -> SphdC18 5 5 onoDDddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O Spht nsu* sph 6 2 1 *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 any 4E,8E,10E-sphingatrienine -> Spht 5 5 <ANY> 1 SR9b1SphdC18 nsu* sph 1 1 211112210222222233 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17 -> SR9b1SphdC18 6 6 onoDDddDDddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O SR9b1SphdC19 nsu* sph 131 37 2111122102222222233 1 *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 -> SR9b1SphdC19 112 112 onoDDddDDdddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O SRCetLys nsu* pep 15 5 012222013 1,2,7 A1dddh_2*N_6*NC^RCO/4=O/3C (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) -> SRCetLys 9 9 andddnaxd 1 [CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O SRDhpa nsu* lip 1 1 01213 1 *1OC^SCC^RCC/4O*2/6O*4/3=O 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) -> SRDhpa 5 5 aodod 1 [CH3][C@@H](O)[CH2][C@H](O)[C](=O)O SRSphnC16 nsu* sph 0 0 2112222222222223 1 *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*2 SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) SRSphnC18 nsu* sph 6 4 211222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2 SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) -> SRSphnC18 18 18 onoddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O SRSphnC20 nsu* sph 0 0 21122222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol) SRSphnC22 nsu* sph 0 0 2112222222222222222223 1 *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 SR-sphinganine C22 SS3,5HOHex nsu* lip 6 2 021213 1 *1OCCC^SCC^SC/7O*5/5O*3/3=O 3S,5S-dihydroxyhexanoic acid -> SS3,5HOHex 7 7 adodod 1 [CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O SSCetLys nsu* pep 1 1 012222013 1,2,7 A1dddh_2*N_6*NC^RCO/4=O/3C (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) -> SSCetLys 7 7 andddnaxd 1 [CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O Ste mva* lip 142 49 022222222222222223 1 *OCCCCCCCCCCCCCCCCCC/3=O stearic acid (octadecanoic acid) -> Ste 232 194 addddddddddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Subst1 * 269 128 1 @Subst1 alias: another substituent -> peptidoglycan (atypical) 43 0 -> hydroxypyridylhomothreonine (atypical) 20 1 C[C@@H]([C@H](N)C(N)=O)[C@H](O)c1ccc(O)cn1 -> < untitled 0 > (atypical) 17 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O -> fusicoccin A aglycon (atypical) 16 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](COC(C)=O)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H] -> sordaricin (atypical) 12 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@@H]4C[C@@]2(C=O)[C@@]3(C(O)=O)C(C(C)C)=C4 -> glutaminol (atypical) 10 1 NC(=O)CCC(N)CO -> 2-methylhexa-2Z,4Z-dienoic acid (atypical) 9 1 C\C=C/C=C(/C)\C(=O)O -> < untitled 1 > (atypical) 9 1 C/C(=C\CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C -> 2R,31-dihydroxy dotriacontanoic acid (atypical) 8 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 8 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> gabosine E (atypical) 8 1 O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@@H]1O -> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 5 1 OC1=CC(O)=CC(CO)=C1 -> (2S,3R,4R)-4-hydroxysphinganine-C18 (atypical) 4 1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> 2,5-dihydroxyterephthalic acid (atypical) 4 1 O=C(O)c1cc(O)c(C(=O)O)cc1O -> 2-methylhexa-2Z,4E-dienoic acid (atypical) 4 1 C/C=C/C=C(/C)\C(=O)O -> 6-amino-hexanol (atypical) 4 1 OCCCCCCN -> fusicoccin Q aglycon (atypical) 4 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> ISIR-050 aglycon (atypical) 4 1 COC[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/[C@H](O)[C@@H](O)[C@H]3C -> sordaricin B (atypical) 4 1 CC(C)/C3=C/[C@@H]2C[C@]4(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2(CO)[C@]34C(=O)O -> hexa-2Z,4E-dienoic acid (atypical) 3 1 C/C=C/C=C\C(=O)O -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (atypical) 2 1 C/C(CCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 2 1 C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C)C(=O)O -> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 2,3-dihydroxy-undec-4-enoic acid (atypical) 2 1 CCCCCC/C=C/C(O)C(O)C(=O)O -> 2,4-dihydroxyhexanedioic acid (atypical) 2 1 O=C(O)CC(O)CC(O)C(=O)O -> 2-((S)-oxiran-2-yl)propane-1,2-diol (atypical) 2 1 CC(O)([C@H]1OC1)CO -> 2-amino-6-methyldec-6-en-1-ol (atypical) 2 1 CCC/C=C(C)/CCC[C@@H](N)CO -> 2-methylhexa-2E,4E-dienoic acid (atypical) 2 1 C\C=C/C=C(/C)/C(=O)O -> 2-methylhexa-2E,4Z-dienoic acid (atypical) 2 1 C/C=C/C=C(\C)\C(=O)O -> 2R-hydroxy-pentadec-3E-enoic acid (atypical) 2 1 CCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C=C1 -> 3-methylbut-2-en-1-ol (atypical) 2 1 OC/C=C(C)/C -> 3-α-hydroxyfusicoccin J aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol (atypical) 2 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1 -> 5-pentylbenzene-1,3-diol (atypical) 2 1 OC1=CC(CCCCC)=CC(O)=C1 -> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 2 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O -> deacetylfusicoccin A aglycon (atypical) 2 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](CO)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H] -> FC-THF aglycon (atypical) 2 1 COC[C@@H]3CCC\4C[C@H](O)[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34 -> fusicoccin R aglycon (atypical) 2 1 C[C@@H](CO)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> ISIR-005 aglycon (atypical) 2 1 COC[C@@H]2CCC\3C[C@H](O)[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23 -> tyramine (atypical) 2 1 NCCc1ccc(O)cc1 -> (2E,4E)-7-hydroxydeca-2,4-dienoic acid (atypical) 1 1 CCCC(O)C/C=C/C=C/C(=O)O -> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 1 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O -> (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> (2R,3R)-2-methylbutane-1,2,3-triol (atypical) 1 1 C[C@H]([C@@](O)(C)CO)O -> (2S)-4-amino-2-hydroxybutanoic acid (atypical) 1 1 O=C(O)[C@@H](O)CCN -> (2S)-sphinganine-C23 (atypical) 1 1 OC[C@H](N)C(O)CCCCCCCCCCCCCCCCCCCC -> (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (atypical) 1 1 CCCCCCCCC/C(C)=C/C/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (atypical) 1 1 CCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (atypical) 1 1 C/C(CCCCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,7E)-7-methyl-7-sphingenine-C11 (atypical) 1 1 CCC/C=C(C)/CCC[C@H]([C@H](CO)N)O -> (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N -> (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (atypical) 1 1 OC([C@H](CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC -> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO -> (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (atypical) 1 1 C/C(=C/C(=O)/C=C/C(C)O)C(=O)O -> (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)(C)=O)CCO -> (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)C)CCO -> 2,3-butanediol (atypical) 1 1 CC(O)C(O)C -> 2-aminoheptanedioic acid, 2-aminopimelic acid (atypical) 1 1 OC(CCCC[C@H](N)C(O)=O)=O -> 2-methylbut-3-en-2-ol (atypical) 1 1 CC(C=C)(C)O -> 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCCC[C@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCC[C@@H](O)C(=O)O -> 2R-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 4,6-dimethyl-2-hydroxypyrimidine (atypical) 1 1 Cc1cc(C)nc(O)n1 -> 5-aminopentanol (atypical) 1 1 NCCCCCO -> 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 C/C=C/C=C/C(O)C/C=C/C=C/C(=O)O -> 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 -> O-antigen (ID11207) (atypical) 1 0 -> O-linked carbamic acid (atypical) 1 1 C(O)(N)=O -> sebacic acid (atypical) 1 1 O=C(O)CCCCCCCCC(=O)O -> TBDPS (atypical) 1 1 CC(C)([Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C -> β-D-1-deoxy-amicetose (atypical) 1 1 C[C@@H](O1)[C@@H](O)CCC1 Subst2 * 125 38 1 @Subst2 alias: another substituent -> linker (atypical) 43 0 -> carbamic acid methyl ester (atypical) 12 1 COC(N)=O -> uracil-5-carboxylic acid (atypical) 12 1 O=C(O)c1c[nH]c(=O)[nH]c1=O -> 5-hydroxymethyluracil (atypical) 8 1 O=c1[nH]cc(CO)c(=O)[nH]1 -> thymine (atypical) 8 1 Cc1c[nH]c(=O)[nH]c1=O -> uracil (atypical) 8 1 O=c1cc[nH]c(=O)[nH]1 -> 25-hydroxy-hexacosanoic acid (atypical) 3 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCC(O)=O -> < untitled 0 > (atypical) 3 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O -> < untitled 1 > (atypical) 3 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O -> 3S-hydroxy-L-asparagine (atypical) 2 1 N[C@H](C(=O)O)[C@H](O)C(=O)O -> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 2 1 OC1=CC(O)=CC(CO)=C1 -> isolauric acid (atypical) 2 1 CC(C)CCCCCCCCC(=O)O -> < untitled 2 > (atypical) 2 1 C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\CO -> < untitled 3 > (atypical) 2 1 c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 -> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C([C@]([C@](C)(O)[C@H]1OC)(C(N)=O)N(C)C1=O)O -> 15-hydroxypentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO -> 2,4,6,8-tetramethylhexacosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O -> 2-(p-tolyl)ethylamine (atypical) 1 1 Cc1ccc(CCN)cc1 -> 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCC[C@@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O -> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1 -> 6-deoxy-HexN (atypical) 1 0 -> biotin (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O -> 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 -> < untitled 4 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1(C(N)=O)C(=O)O -> < untitled 5 > (atypical) 1 1 C[C@@H](c1ccccc1)[C@H](N)C(=O)O Subst3 * 12 3 1 @Subst3 alias: another substituent -> 4-hydroxyphenyl-glycine (atypical) 2 1 NC(C(=O)O)c1ccc(O)cc1 -> 2-(4-fluorophenyl)ethanamine (atypical) 1 1 NCCc1ccc(F)cc1 -> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1(C(N)=O)C(=O)O Subst4 * 3 2 1 @Subst4 alias: another substituent -> 3-chloro-4-hydroxyphenyl-L-glycine (atypical) 2 1 N[C@H](C(=O)O)c1ccc(O)c(Cl)c1 -> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1C(N)=O Subst5 * 0 0 1 @Subst5 alias: another substituent Subst * 3210 1509 1 @Subst alias: another substituent -> 2-aminobenzamide (atypical) 253 1 C1=CC=C(C(=C1)C(=O)N)N -> 2-aminopyridine (atypical) 78 1 Nc1ccccn1 -> adenine (atypical) 74 2 Nc1ncnc2[nH]cnc12 ; C1=NC2=NC=NC(=C2N1)N -> O-methyl phosphamide (OHPO(NH2)OMe) (atypical) 69 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-methylbut-3-en-2-ol (atypical) 28 1 C=CC(C)(C)O -> cholesterol (atypical) 28 1 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C -> < untitled 0 > (atypical) 27 1 C/C(=C\C[n+]2cnc1[nH]cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C -> 3,5-dihydroxydecanoic acid (atypical) 26 3 CCCCCC(O)CC(O)CC(O)=O ; CCCCC[C@@H](O)C[C@@H](O)CC(=O)O ; CCCCCC(O)CC(O)CC(O)=O -> 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (atypical) 25 1 CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (atypical) 19 1 CCCCCCCCC/C(C)=C/C(O)C/C=C/C(O)C(N)CO -> 2-heptyl-4,6-dihydroxybenzoic acid (atypical) 19 1 OC1=CC(O)=CC(CCCCCCC)=C1C(O)=O -> 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 -> β-sitosterol (atypical) 18 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] -> cotylenol (atypical) 17 1 COC[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C -> isopimara-7,15-diene-2α,3β,19-triol (atypical) 17 1 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3(CO)C)O)C3CC=C2C1)C=C -> isopimara-7,15-diene-3β,19-diol (atypical) 17 1 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CCC(O)[C@]3(C)CO -> 3-aminopropanol (atypical) 16 1 NCCCO -> ergosterol (atypical) 16 1 O[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)[C@@]3(C)CC4 -> propanolamine (atypical) 16 1 OCCCN -> rogerson aglycon (atypical) 16 1 CC[C@H](C)C[C@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(=O)O -> (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 15 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2 -> emodin (atypical) 15 1 OC(C=C(C=C1C(C2=C3C(O)=CC(O)=C2)=O)C)=C1C3=O -> paulic acid (atypical) 15 1 C/C=C(N=C=S)/C(=O)O -> polypeptide (atypical) 15 0 -> α-1,6-mannan backbone (atypical) 15 0 -> (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (atypical) 14 1 CC(CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4[C@H](O)[C@@H]2O[C@@]23C[C@@H](O)CC[C@]3(C)C4CC[C@@]56C -> caloporoside aglycon (atypical) 14 1 C[C@H](CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1)O -> egonol (atypical) 14 1 COC1=C2C(=CC(=C1)CCCO)C=C(O2)C3=CC4=C(C=C3)OCO4 -> flavonol (atypical) 14 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3 -> naringenin (atypical) 14 1 O=C1CC(C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13 -> luteolin (atypical) 13 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O -> mycosporine (atypical) 13 1 CO/C1=C(O)/CC(O)(CO)CC1=O -> 4-methylumbelliferone, hymecromone (atypical) 12 1 CC1=CC(OC2=C1C=CC(O)=C2)=O -> daidzein (atypical) 12 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(O)=C3 -> O-antigen (ID 11994) (atypical) 12 0 -> OPS linker (atypical) 12 0 -> hypoxanthine (atypical) 11 2 O=c1[nH]cnc2[nH]cnc12 ; O=c1nc[nH]c2[nH]cnc12 -> (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 10 1 CCCCCCCCC/C(C)=C/CC/C=C/[C@@H]([C@@H](CO)N)O -> genistein (atypical) 10 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C(O)=CC(O)=C3 -> HT2 toxin (atypical) 10 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=O -> 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 -> N-methyl-4-propyl-L-proline (atypical) 10 1 CCC[C@@H]1C[C@@H](C(=O)O)N(C)C1 -> (R)-3-aminobutyric acid (atypical) 9 2 C[C@H](CC(=O)O)N ; C[C@@H](N)CC(O)=O -> (Z)-N-hydroxybut-3-enimidothioic acid (atypical) 9 1 C=CC/C(S)=N/O -> 16-hydroxyisopimar-7-en-19-oic acid (atypical) 9 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(CCO)C3 -> 2-methyl-hypoxanthine (atypical) 9 1 Cc2nc1[nH]cnc1c(=O)[nH]2 -> 3-oxo-isopimara-7(8),15-diene-19-ol (atypical) 9 1 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3(CO)C)=O)C3CC=C2C1)C=C -> 34-carboxyl-bacteriohopane-32,33-diol (atypical) 9 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1 -> epipyrone aglycon (atypical) 9 1 CCC(CC(/C=C(C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=CC(O)=C(C(O1)=O))C)C)C -> pinoresinol (atypical) 9 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1 -> purine (atypical) 9 1 c2ncc1nc[nH]c1n2 -> < untitled 1 > (atypical) 9 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O -> unidentified C4H8N5 (atypical) 9 0 -> zearalenone (atypical) 9 1 C[C@H]1CCCC(CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)=O -> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 8 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O -> 17-hydroxy-ricinoleic acid (atypical) 8 1 CC(O)CCCCC(O)C/C=C/CCCCCCCC(=O)O -> 17-hydroxyoctadec-9E-enoic acid (atypical) 8 1 CC(O)CCCCCC/C=C/CCCCCCCC(O)=O -> 2,2-dihydroxypropane (atypical) 8 1 CC(O)(O)C -> 6,8-dihydroxy-3-hydroxymethylisocoumarin (atypical) 8 2 O=c1oc(CO)cc2cc(O)cc(O)c12 ; O=c1oc(CO)cc2cc(O)cc(O)c12 -> cytogenin (atypical) 8 2 COc2cc(O)c1c(=O)oc(CO)cc1c2 ; O=c1oc(CO)cc2cc(O)cc(O)c12 -> eriodictyol (atypical) 8 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3 -> F-16438 A aglycon (atypical) 8 1 C[C@H](CCCCCCCCCCCCCC(=O)CC1=C(C(O)=O)C(O)=CC=C1)O -> heptane-1,2,3,4,5,6,7-heptol (atypical) 8 1 OCC(O)C(O)C(O)C(O)C(O)CO -> phialotide A, B, C, D aglycon (atypical) 8 1 OC(C(CC)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> repeating units of teichoic acid (IDs 12361-12363) (atypical) 8 0 -> virescenoside V, Z14 aglycon (atypical) 8 1 C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]1(C)[C@H]2CC3 -> (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (atypical) 7 0 -> 2-methylbenzene-1,4-diol (atypical) 7 1 Cc1cc(O)ccc1O -> 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid (atypical) 7 2 O=C(O)CCCCCCC[C@H](O)C(=O)O ; O=C(O)CCCCCCC[C@H](O)C(=O)O -> ascosteroside C aglycon (atypical) 7 1 C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3CC4)C(C)C -> (2R,3S,4E)-4-sphingenine-C18 (atypical) 6 1 CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O -> 3,4'-dihydroxyflavone (atypical) 6 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 4'-hydroxy-6-methylflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC=C(O)C=C3 -> 4,15'-dihydroxyfarnesyltoluquinol (atypical) 6 1 C/C(CC/C=C(C)/CC/C=C(C)\CO)=C\CC1=CC(O)=C(C)C=C1O -> 4-imino-1,4-dihydro-3-pyridinecarboxylic acid (atypical) 6 1 N=c1cc[nH]cc1C(=O)O -> 6-hydroxyflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC=C3 -> 6-hydroxypurine (atypical) 6 2 OC1=NC=NC2=C1N=CN2 ; OC1=NC=NC2=C1N=CN2 -> 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one (atypical) 6 1 O=C1CC(C2=CC=CC=C2)OC3=C1C(CO)=CC(O)=C3O -> 7-hydroxyflavone (atypical) 6 1 O=C1C=C(OC2=C1C=CC(O)=C2)C3=CC=CC=C3 -> 7-oxoisopimara-8(9),15-diene-3β,19β-diol (atypical) 6 1 C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CCC(O)[C@]2(C)CO)=C1C3=O -> 8-hydroxy-6-methylflavone (atypical) 6 1 O=C1C=C(OC2=C1C=C(C)C=C2O)C3=CC=CC=C3 -> citronellal (atypical) 6 1 C/C(CO)=C/CCC(CC(O)=O)C -> corynomycolic acid (atypical) 6 1 CCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O -> ECA (ID 32158) (atypical) 6 0 -> erinacine A aglycon (atypical) 6 1 CC(C)/C3=C/2\C1=C\C=C(C=O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> mogrol (atypical) 6 1 C[C@@H](CC[C@H](O)C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C -> O-antigen (atypical) 6 0 -> phenylacetic acid (atypical) 6 2 O=C(O)CC1=CC=CC=C1 ; C1=CC=C(C=C1)CC(=O)O -> phialotide F, G, H aglycon (atypical) 6 1 OC(/C(C)=C/C(C(O)C(CC)C)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> R-(-)-mellein (atypical) 6 1 C[C@@H]1CC2=CC=CC(O)=C2C(O1)=O -> resveratrol (atypical) 6 1 OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1 -> tetradecane-1,13-diol (atypical) 6 1 CC(O)CCCCCCCCCCCCO -> (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (atypical) 5 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25/C=C\[C@]34OO5 -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (atypical) 5 1 C/C(CCCCCCCCCCCC)=C\CC/C=C/[C@H]([C@H](CO)N)O -> (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (atypical) 5 1 O[C@@H]([C@H](CO)N)C/C=C/CC/C=C\CCCCCCCCC -> (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 5 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=CC(O)=C(O)C1=O -> (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 5 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=C(O)C1=O)C -> (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (atypical) 5 1 C/C=C/CCC1=CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2 -> (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 5 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2O -> (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 5 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2 -> 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid (atypical) 5 1 O=C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 -> 16-hydroxynorisopimar-7-en-4-ol (atypical) 5 1 C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(CCO)C3)([H])[C@](C)(O)CCC1 -> 2,4-dihydroxy-6-pentadecanoylbenzoic acid (atypical) 5 1 CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC(O)=C1 -> 2-hydroxyoleic acid (atypical) 5 1 CCCCCCCC/C=C\CCCCCCC(O)C(O)=O -> 3-phenylpropanoic acid (atypical) 5 1 O=C(CCC1=CC=CC=C1)O -> 9-decen-1-ol (atypical) 5 1 C=CCCCCCCCCO -> cerebronic acid (atypical) 5 1 CCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> deoxyneofusapyrone aglycon (atypical) 5 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(O)=CC(O1)=O)C)C)C)C -> dimerumic acid (atypical) 5 1 C/C(CCO)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O -> epicoccamide A, B, C aglycon (atypical) 5 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCO)C)=O -> fusapyrone aglycon (atypical) 5 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(C=C(O)O1)=O)C)C)CO)C -> nicotinic acid (atypical) 5 1 O=C(O)C1=CN=CC=C1 -> nicotinic acid (N-linked) (atypical) 5 1 O=C(O)C1=C[N+]([H])=CC=C1 -> oleandolide (atypical) 5 1 C[C@H]2C[C@@]1(CO1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O -> oxalic acid (atypical) 5 1 O=C(O)C(=O)O -> piceol (atypical) 5 1 CC(C1=CC=C(O)C=C1)=O -> < untitled 2 > (atypical) 5 1 CCCCCC[C@@H](O)C/C=C\CCCC(=O)O -> teichoic acid (ID 12057) (atypical) 5 0 -> tyrosol (atypical) 5 1 OCCC1=CC=C(O)C=C1 -> xanthohumol (atypical) 5 1 C/C(C)=C\CC1=C(O)C(C(/C=C/C2=CC=C(C=C2)O)=O)=C(OC)C=C1O -> (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 4 1 O=C(O)/C1=C/O[C@@H](O)C2[C@@H](O)CCC12 -> (R)-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 -> 11-chloroarcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4c(Cl)cccc4c56 -> 2'-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=C(O)C=CC=C3 -> 2,4-dihydroxyphenol (atypical) 4 1 OC1=CC=C(O)C(O)=C1 -> 2-hydroxyoctadeca-6,10-dienoic acid (atypical) 4 1 CCCCCCC/C=C/CC/C=C/CCCC(O)C(=O)O -> 2R-hydroxy-tetracos-17Z-enoic acid (atypical) 4 1 O=C(O)[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC -> 2S,17,18S,22R-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCC[C@@H](O)CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(O)=O -> 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid (atypical) 4 2 O=C(O)CCC[C@H](O)C(=O)O ; O=C(O)CCC[C@H](O)C(=O)O -> 3',4'-dihydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O -> 3,6-diisopropylpyrazine-2,5-diol (atypical) 4 1 CC(C)c1nc(O)c(C(C)C)nc1O -> 3,7-dioxo-isopimara-8(14),15-diene-19-ol (atypical) 4 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3CC[C@](C)(C=C)C=C3C2=O)=O -> 3,7-dioxo-isopimara-8(9),15-diene-19-ol (atypical) 4 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O -> 3-oxo-isopimara-8(14),15-diene-7α,19-diol (atypical) 4 1 C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C)CO)=O)(C3C[C@@H](O)C2=C1)C -> 4'-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 4-(2-hydroxyethyl)-resorcinol (atypical) 4 1 OC1=CC(O)=C(CCO)C=C1 -> 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol (atypical) 4 1 OC1=CC(C)=C(OC2=CC(O)=CC(C)=C2)C(O)=C1 -> 5,4'-dihydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C(O)=CC=C2)C3=CC=C(C=C3)O -> 6,3',4'-trihydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O -> 6,4'-dihydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O -> 6,8-dihydroxy-3-methylisocoumarin (atypical) 4 1 Cc2cc1cc(O)cc(O)c1c(=O)o2 -> acremonin A (atypical) 4 1 C=C(C)[C@H]2Cc1c(O)ccc(O)c12 -> akanthopyrone A aglycon (atypical) 4 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCC)o1 -> akanthopyrone B aglycon (atypical) 4 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCCO)o1 -> akanthopyrone C aglycon (atypical) 4 1 O=c1c(C)c(OC)cc([C@@H](O)CCCCCCCCCO)o1 -> akanthopyrone D aglycon (atypical) 4 1 CCCCCCC[C@H](O)c(o1)cc(OC)c(CO)c1=O -> 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 -> arcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4ccccc4c56 -> arm-biotin (atypical) 4 1 O=C(CCCCCO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12 -> branched arabinan (atypical) 4 0 -> burnettramic acid A aglycon (atypical) 4 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> 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 -> dolichol (atypical) 4 0 -> flavaprenin (atypical) 4 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3 -> fusicoccin Q aglycon (atypical) 4 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> galactomannan (atypical) 4 0 -> honokiol (atypical) 4 1 C=CCC1=CC(C2=CC=C(C(CC=C)=C2)O)=C(O)C=C1 -> imperialine (atypical) 4 1 C[C@H]1CC[C@@H]6N(C1)C[C@H]5[C@@H]4C[C@H]3[C@@H](CC(=O)[C@H]2C[C@@H](O)CC[C@@]23C)[C@@H]4CC[C@H]5[C@]6(C)O -> malfilamentoside A aglycon (atypical) 4 1 O=C1OC(C(CC2=CC=CC=C2)=C1C3=CC=CC=C3)O -> malvidin-4-vinylcatechol (atypical) 4 1 COC1=CC(C(OC2=CC(C=C3OC(C4=CC=C(O)C(O)=C4)=CC5=C32)=O)=C5O)=CC(OC)=C1O -> naphtalene-1,6-diol (atypical) 4 1 Oc2ccc1c(O)cccc1c2 -> naphthalene-1,8-diol (atypical) 4 2 Oc1cccc2cccc(O)c12 ; Oc1cccc2cccc(O)c12 -> oxidized xylose deuterated derivative (atypical) 4 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO -> 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 -> sandaracopimara-8(14),15-diene-3β,7α,19-triol (atypical) 4 1 C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3(CO)C)O)C3C[C@H]2O)C=C -> < untitled 3 > (atypical) 4 1 C[C@@H]2C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]3O[C@](O)(C[C@@H](O)C[C@H]1O[C@H]1/C=C/C(=O)O2)C[C@H](O)[C@H]3C(=O)O -> sporuloside aglycon (atypical) 4 1 CC1=C(C)C(C)=C(CCC[C@@]2(CO)C)C2=C1 -> stillingic acid (atypical) 4 1 CCCCC/C=C\C=C\C(=O)O -> taurine (atypical) 4 1 OS(=O)(CCN)=O -> trichobrasilenol (atypical) 4 1 C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C(CO)\C -> unspecified moiety (atypical) 4 0 -> uracil (atypical) 4 1 O=c1cc[nH]c(=O)[nH]1 -> virescenoside M aglycon (atypical) 4 1 C[C@]1(C=C)CCC([C@@](C[C@H]([C@H](O)[C@]2(C)CO)O)(C2CC3=O)C)=C3C1 -> virescenoside N aglycon (atypical) 4 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@@H](C=C2C1)O)C -> virescenoside W aglycon (atypical) 4 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@H](C=C2C1)O)C -> virescenoside X aglycon (atypical) 4 1 C[C@@](CC1)(C=C)CC2=C1[C@]3(C)C(C[C@H]2O)[C@@](C)(CO)[C@@H](O)[C@H](O)C3 -> virescenoside Z11, Z15 aglycon (atypical) 4 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO -> virescenoside Z12, Z18 aglycon (atypical) 4 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]12C)C3 -> virescenoside Z13, Z17 aglycon (atypical) 4 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]12C)C3 -> (+)-corynomycolic acid (atypical) 3 1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O -> (20L,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> (20R,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@H]6C -> (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (atypical) 3 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (atypical) 3 1 COc2c(O)c(O)cc1C[C@@H](C)OCc12 -> (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (atypical) 3 1 CCCCCCCCCC/C=C\CC/C=C/C(O)C(N)CO -> (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (atypical) 3 1 CCCCCCCCCC/C(C)=C/CC/C=C(O)/C(O)C(N)CO -> (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid (atypical) 3 1 O=C(O)/C=C/c1ccc(O)cc1 -> 2,3-butanediol (atypical) 3 1 CC(O)C(O)C -> 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol (atypical) 3 1 CCCC1=C(CO)C(O)=C(C/C=C(C)\C)C=C1 -> 2-hydroxy-21-methyltricosanoic acid (atypical) 3 1 CCC(C)CCCCCCCCCCCCCCCCCCC(O)C(=O)O -> 25R-furost-5-en-3β,22α,26-triol (atypical) 3 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@@H](C)[CH2]O)O -> 3,5,7-trihydroxy-coumarin (atypical) 3 1 O=c2oc1cc(O)cc(O)c1cc2O -> 3,7β-dihydroxy-18β-glycyrrhetinic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C -> 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid (atypical) 3 1 OC(C1=CC=CC(OC2=C3C(O)=CC(C)=C2)=C1C3=O)=O -> aspergillusene A (atypical) 3 1 C/C(C1=C(O)C=C(CO)C=C1)=C\CCC(C)C -> biotin (atypical) 3 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O -> brassicasterol (atypical) 3 1 C[C@]12C(C[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C -> chrysin (atypical) 3 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3 -> djalonensone (atypical) 3 1 COC1=CC(OC(C2=C3C=C(O)C=C2O)=O)=C3C(C)=C1 -> dodecan-2S-ol (atypical) 3 1 CCCCCCCCCC[C@H](C)O -> ent-16β-hydroxybeyeran-19-oic acid (atypical) 3 1 CC1(C(O)=O)CCC[C@]2(C)[C@]1([H])CC[C@@]3(C[C@@]4([H])O)[C@@]2([H])CC[C@@]4(C)C3 -> erinacine B aglycon (atypical) 3 1 CC(C)/C3=C/2[C@H]1C/C=C(C=O)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine C aglycon (atypical) 3 1 CC(C)/C3=C/2[C@H]1C/C=C(CO)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine Q aglycon (atypical) 3 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> fomitoside H, I aglycon (atypical) 3 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC4 -> fomitoside K aglycon (atypical) 3 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](CCC(C(C)C)=C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](O)CC4 -> 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 -> N-methyl-L-proline (atypical) 3 1 CN1CCC[C@H]1C(=O)O -> neosolaniol (atypical) 3 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1O -> peptide (atypical) 3 0 -> pinocembrin (atypical) 3 1 O=C1CC(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3 -> propane-2,2-diol (atypical) 3 1 CC(C)(O)O -> scirpenol (atypical) 3 1 C/C2=C/[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]1(CO)CC2)[C@@]34CO4 -> < untitled 4 > (atypical) 3 1 CCC1/C=C(C)/C(O)C/C=C\C=C(CO)\C(=O)OC(C(C)O)C/C=C(C)/C=C(C)/C1O -> < untitled 5 > (atypical) 3 1 CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O -> < untitled 6 > (atypical) 3 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O -> < untitled 7 > (atypical) 3 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> stemphol (atypical) 3 1 CCCCCC1=CC(O)=C(C(O)=C1)CCCC -> tetradecan-2-ol (atypical) 3 1 CCCCCCCCCCCCC(O)C -> tetradecane-2,13-diol (atypical) 3 1 CC(O)CCCCCCCCCCC(O)C -> urdamycinone E aglycon (atypical) 3 1 O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O)[C@]2(O)C3=O)C(C4=C(O)C=CC=C41)=O -> virgineone aglycon (atypical) 3 1 CC(C(C1=C([C@@H](NC1=O)CC2=CC=C(C=C2)O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O -> α-mycolic acid (atypical) 3 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC -> (+)-taxifolin (atypical) 2 1 O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O -> (2-hydroxyethyl)trimethylammonium (atypical) 2 1 C[N+](C)(C)CCO -> (2-methoxy-6-vinylphenyl)methanol (atypical) 2 1 COC1=CC=CC(C=C)=C1CO -> (22E)-ergosta-7,22-diene-3β,5α,6β-triol (atypical) 2 1 [H][C@@]12CC[C@]([C@@]1(C)CC[C@@]3([H])C2=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)([H])[C@H](C)/C=C/[C@H](C)C(C)C -> (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (atypical) 2 1 O[C@H](C1)CC[C@@]2(C)[C@@]1(OO3)C=C[C@@]43C2=CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@H](/C=C/[C@H](C)C(C)C)C -> (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C/C=C/C(=O)O -> (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C\C=C\C(=O)O -> (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (atypical) 2 1 CCCCCCCCCC(C(O)CC/C=C/[C@H]([C@H](CO)N)O)=C -> (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (atypical) 2 1 CCCCCCCCCC(O)(C)/C=C/C/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (atypical) 2 1 CCCCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (atypical) 2 1 CCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (atypical) 2 1 CCCCCCCCCC(C)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (atypical) 2 1 O[C@H]([C@H](CO)N)/C=C/CCC(C(CCCCCCCCC)=C)=O -> (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (atypical) 2 1 OC[C@@H]([C@H](/C=C/CCC/C=C(CCCCCCCCC)\C)O)N -> (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (atypical) 2 1 CCCCCCCC/C(C)=C/CCC/C=C/[C@H](O)[C@@H](N)CO -> (2S,4E,8E)-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C=C/CC/C=C/C(O)[C@@H](N)CO -> (2S,4E,8Z)-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C=C\CC/C=C/C(O)[C@@H](N)CO -> (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 2 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@](C)(O)CO)C2)C(C)=C1 -> (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (atypical) 2 1 C/C(C)=C\CCC1=C(CO)C(C)=CC=C1C -> (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (atypical) 2 1 CC(=O)c1c(O)cc(O)c2C(=O)O[C@H](/C=C/C=C/C=O)Cc12 -> (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 2 1 [H][C@@]1(C)O[C@]1([H])[C@]2([H])O[C@@]2([H])/C=C(C)/C(=O)O -> (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (atypical) 2 1 CC2(C)c1c(O)ccc(O)c1C[C@@H]2O -> (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (atypical) 2 1 C/C=C/C=C/C=C/[C@@H]1CC2=C(C(O)=CC(O)=C2C(O1)=O)C -> (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (atypical) 2 1 CCCC[C@H](O)[C@@H]1C/C(O)=C\C(=O)O1 -> (Z)-6-hydroxyaurone (atypical) 2 1 O=C1/C(CC2=C1C(O)=CC(O)=C2O)=C/C3=CC=C(C=C3)O -> 1,2-dehydrovirgineone aglycon (atypical) 2 1 CC(C(C1=C(C(CC2=CC=C(C=C2)O)=NC1=O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O -> 1,5-deutero-2-amino-4,6-dideoxy-hexitol (atypical) 2 1 [2H]C(O)[C@H](N)[C@@H](O)CC([2H])(C)O -> 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol (atypical) 2 1 Oc1cccc2cccc(O)c12 -> 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol (atypical) 2 1 OC(OC(CO)CO)C(O)CO -> 16-hydroxyisopimar-6,8(14)-dien-19-oic acid (atypical) 2 1 C[C@@]12[C@](C=CC3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C(O)=O)(C)CCC1 -> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 18-hydroxylinoleic acid (atypical) 2 1 O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO -> 19-hydroxyisopimara-7,15-dien-3-one (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\CC2[C@@](C)(CO)C(=O)CC[C@]12C)C3 -> 2',5'-dihydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=CC=C2)C3=C(O)C=CC(O)=C3 -> 2'-hydroxyflavanol (atypical) 2 1 OC1=C(C=CC=C1)C2CC(O)C3=C(C=CC=C3)O2 -> 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid (atypical) 2 1 C/C=C/CCC/C=C/C=C/CCCCC/C=C/C(=O)C(C)(C)C(=O)O -> 2,3-dihydroxy-undec-4-enoic acid (atypical) 2 1 CCCCCC/C=C/C(O)C(O)C(=O)O -> 2,4,5-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C -> 2,4-dihydroxybenzophenone (atypical) 2 1 O=C(C1=C(O)C=C(O)C=C1)C2=CC=CC=C2 -> 2,5,6-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C -> 2,5-dimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1 -> 2,6-naphthalenediol (atypical) 2 1 C1=CC2=C(C=CC(=C2)O)C=C1O -> 2-(2-hydroxyphenyl)-ethanol (atypical) 2 1 OC1=CC=CC=C1CCO -> 2-(2-hydroxyphenyl)acetic acid (atypical) 2 1 O=C(O)Cc1ccccc1O -> 2-amino-3-hydroxycyclopent-2-enon (atypical) 2 1 N/C1=C(O)/CCC1=O -> 2-amino-6-methyldec-6-en-1-ol (atypical) 2 1 CCC/C=C(C)/CCC[C@@H](N)CO -> 2-chloroadenine (atypical) 2 1 Nc1nc(Cl)nc2[nH]cnc12 -> 2-deoxystreptamine (atypical) 2 2 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O ; N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1 -> 2-octyl-4,6-dihydroxybenzoic acid (atypical) 2 1 OC1=CC(O)=CC(CCCCCCCC)=C1C(O)=O -> 2-phenyl-4-hydroxy-6-methylchromane (atypical) 2 1 CC1=CC2=C(OC(C3=CC=CC=C3)CC2O)C=C1 -> 22-dihydroergosterol (atypical) 2 1 CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C -> 2E,4E-decadienoic acid (atypical) 2 1 CCCCC/C=C/C=C/C(=O)O -> 2R,3-dihydroxy-tetracos-17Z-enoic acid (atypical) 2 1 O=C(O)[C@H](O)C(O)CCCCCCCCCCCCC/C=C\CCCCCC -> 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid (atypical) 2 1 CCCCC[C@@H](O)CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[C@H](O)C(O)=O -> 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid (atypical) 2 1 O=C(O)CCCCC[C@H](O)C(=O)O -> 3'-hydroxyflavanol (atypical) 2 1 OC1=CC(C2CC(C3=C(O2)C=CC=C3)O)=CC=C1 -> 3,15,16-trihydroxyhexadecanoic acid (atypical) 2 1 O=C(O)CC(O)CCCCCCCCCCCC(O)CO -> 3,15α-dihydroxy-18β-glycyrrhetinic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)C[C@H](O)[C@]45C -> 3,4-dehydro-6-hydroxymellein (atypical) 2 1 Cc2cc1cc(O)cc(O)c1c(=O)o2 -> 3,4-dihydroxybenzaldehyde (atypical) 2 1 O=Cc1ccc(O)c(O)c1 -> 3,5,7-trihydroxychromone (atypical) 2 1 OC1=CC(O)=C2C(OC=C(O)C2=O)=C1 -> 3,5-dichlorobenzene-1,2-diol (atypical) 2 1 OC1=CC(Cl)=CC(Cl)=C1O -> 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) (atypical) 2 1 CCCCCC(O)CC(O)C(C)C(O)=O -> 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid (atypical) 2 1 CCC(C)CC(C)CC(C)C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(C(C)C(O)=O)O -> 3-aminobutyric acid (atypical) 2 1 CC(N)CC(O)=O -> 3-hydroxy-26-oxo-kijanolide (atypical) 2 1 C/C2=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)CC15OC(=O)/C(=C(O)\[C@]4(C)[C@H]2/C=C\[C@@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]34)C5=O -> 3-methoxy-8-methylnaphthalene-1,2-diol (atypical) 2 1 CC1=CC=CC2=C1C(O)=C(O)C(OC)=C2 -> 4',5'-dihydro-4'-hydroxyascochlorin (atypical) 2 1 C[C@@H]1CCC([C@H](C)[C@]1(C[C@@H](O)/C(C)=C/CC2=C(O)C(C=O)=C(C)C(Cl)=C2O)C)=O -> 4'-hydroxy-6-methylflavanone (atypical) 2 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C=C3)O -> 4'-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 4,8-dihydroxy-3-methyl-dihydroisocumarin (atypical) 2 1 OC1=C(C(O[C@@H](C)C2O)=O)C2=CC=C1 -> 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol (atypical) 2 1 CC(C=C)(C)C1=CC=C(O)C=C1O -> 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol (atypical) 2 1 CC1=C(O)C(CO)=C(C)C(C)=C1O -> 4-hydroxy-15′-carboxylfarnesyltoluquinol (atypical) 2 1 C/C(CC/C=C(C)/CC/C=C(C)\C(O)=O)=C\CC1=CC(O)=C(C)C=C1O -> 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol (atypical) 2 1 OC1=CC=C(CO)C=C1 -> 5,6,8-trihydroxy-3-methylisocoumarin (atypical) 2 1 CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2O -> 5,8-tetradecadienoic acid (atypical) 2 1 CCCCCC=CCC=CCCCC(O)=O -> 5-hydroxy-2-decenoic acid (atypical) 2 1 CCCCCC(O)C/C=C/C(=O)O -> 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien (atypical) 2 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25CC[C@]34OO5 -> 6,3',4'-trihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O -> 6,3'-dihydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3 -> 6,3'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3 -> 6,4'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O -> 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one (atypical) 2 1 O=c1oc(CO)cc2cc(O)cc(O)c12 -> 6-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC=C3 -> 7-hydroxy-4-methylcoumarin (atypical) 2 1 Cc1cc(=O)oc2cc(O)ccc12 -> 7-hydroxy-5-methoxy-4,6-dimethylphthalide (atypical) 2 1 COc2c(C)c(O)c1C(=O)OCc1c2C -> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 2 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> 7-methylocta-2Z,4E-dienoic acid (atypical) 2 1 CC(C)C/C=C/C=C\C(=O)O -> 9-dehydroxyeurotinone (atypical) 2 1 O=C1C2=C(CC(C=C(C=C3O)O)=C3O1)C=C(C)C=C2O -> a-pyrrolidinose form of Pse5Ac7NR3HOBut (atypical) 2 1 N[C@](O)([C@H](O)[C@@H]1[C@@H](O)CC(O)(C(O)=O)N1)C -> acrylic acid (atypical) 2 1 C=CC(=O)O -> Am,1-cyclo-D-ManaN3NAmA (atypical) 2 1 O[C@@H]1C(NC(C)=O)[C@H]([C@H](O)[C@@H](C(O)=O)O)N[C@H](N1)C -> aquayamycin-type angucycline (atypical) 2 1 O=C1C2(O)C(CCC(CC(O)(C)C3)(O)C2(O)C3=O)(O)C(C4=C1C=CC=C4O)=O -> baicalein (atypical) 2 1 O=C1C=C(C2=CC=CC=C2)OC3=C1C(O)=C(O)C(O)=C3 -> burnettramic acid C aglycon (atypical) 2 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(CCCN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> burnettramic acid D aglycon (atypical) 2 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCC/C=C/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> burnettramic acid E aglycon (atypical) 2 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCCCCC[C@@H](CCC[C@@H](CCCCCCCO)O)O -> C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 (atypical) 2 0 -> carnemycin H aglycon (atypical) 2 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1 -> caryan (ID 12525) (atypical) 2 0 -> chrysopanol (atypical) 2 1 O=C1C2=C(C=C(C)C=C2O)C(C3=C1C(O)=CC=C3)=O -> cichorigenin (atypical) 2 1 OC(C=C(OC1=O)C(C=C1)=C2)=C2O -> cladosporin (atypical) 2 1 C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(O2)=O)C(O)=CC(O)=C3 -> colletotrichamide A aglycon (atypical) 2 1 CC[C@@H](C1C(O[C@@H](C[C@H]([C@H](C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)[C@H](CCCC[C@H](O)C)C)=O)C -> colletotrichamide B aglycon (atypical) 2 1 CCC(C1C(OC(CC(C(C(NC(C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(C/C=C/C[C@H](O)C)C)=O)C -> colletotrichamide C aglycon (atypical) 2 1 CCC(C1C(OC(CC(CC(NC(C(N1C)=O)CC2=CC=CC=C2)=O)O)C(CCCC[C@H](O)C)C)=O)C -> colletotrichamide D aglycon (atypical) 2 1 CC(C[C@H]1C(O[C@@H](C[C@H](C(C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(CCCC[C@H](O)C)C)=O)C -> colletotrichamide E aglycon (atypical) 2 1 C[C@@H](O)CCCCC(C)[C@@H]1CC(O)C(C)C(NC(CC2=CC=CC=C2)C(N(C)[C@@H](C(C)C)C(O1)=O)=O)=O -> cotylenol epimer (atypical) 2 1 COC[C@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C -> curcumin (atypical) 2 1 COC1=CC(/C=C/C(CC(/C=C/C2=CC=C(C(OC)=C2)O)=O)=O)=CC=C1O -> C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 (atypical) 2 0 -> deca-4,6,8-triyne-1-ol (atypical) 2 1 CC#CC#CC#CCCCO -> desmethylasporyergosterol (atypical) 2 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C -> desmethylasporyergosteron (atypical) 2 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C -> di(2-hydroxyethyl)amine (atypical) 2 1 OCCNCCO -> dongtingnoid A aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)CC3 -> dongtingnoid B aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@](O)(CO)C1=C\[C@@]2(C)CC3 -> dongtingnoid C aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)/C1=C(C(=O)CC1)\[C@H](O)[C@@]2(C)CC3 -> dongtingnoid D aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC/C(CO)=C1/[C@H](O)[C@@]2(C)CC3 -> dongtingnoid E aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1C/C=C(CO)\C1=C\[C@@]2(C)CC3 -> enfumafungin aglycon (atypical) 2 1 CC(C)[C@@H](C)[C@@]5(C)CC[C@]4(C)[C@H]/3CC[C@H]1[C@@]2(C)COC(O)[C@@]1(C[C@@H](O)[C@@H]2O)C3=C\C[C@@]4(C)[C@@H]5C(=O)O -> epifusicoccin H aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)CC3 -> erinacine D aglycon (atypical) 2 1 CC(C)/C3=C/2[C@H]1C[C@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine H aglycon (atypical) 2 1 CC(C)/C3=C/2\C1=C\C=C(C(=O)O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine K aglycon (atypical) 2 1 CC(C)/C3=C/2[C@H]1CC(O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> eurobenzophenone C (atypical) 2 1 OC1=CC(C)=CC(O)=C1C(C2=C(O)C=C(O)C=C2C(O)=O)=O -> fisetin (atypical) 2 1 O=C1C(O)=C(OC2=C1C=CC(O)=C2)C3=CC=C(C(O)=C3)O -> fomitoside E aglycon (atypical) 2 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](C/C=C/C(C)(O)C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](OC(C)=O)CC4 -> formononetin (atypical) 2 1 O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=CC(O)=C3 -> 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 -> geraniol (atypical) 2 1 C/C(C)=C\CC/C(C)=C/CO -> gliocladinin C aglycon (atypical) 2 1 OC1=CC=C(C2=CC(O)=C(C(O)=C2O)C3=CC=C(O)C=C3)C=C1 -> glucan moiety (atypical) 2 0 -> gotjawaside aglycon (atypical) 2 1 O=C1O[C@H](C([C@@H](C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O -> H or O-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 -> hydroquinone TIIA (atypical) 2 1 CC1=COC2=C1C(O)=C(O)C3=C2C=CC4=C3CCCC4(C)C -> hypoxyloside G aglycon (atypical) 2 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@H](O)CO)C3 -> indigotide A aglycon (atypical) 2 1 C/C=C/C=C/C1=CC2=C(CO1)C(O)=C(O)C(O)=C2 -> indigotide G, H aglycon (atypical) 2 1 C[C@H]1OC2=CC3=C(C(O)=C2C([C@@H]1C)=O)C(O)=CC(O)=C3 -> inner core (atypical) 2 0 -> isobutanol (atypical) 2 1 CC(C)CO -> isorhamnetin (atypical) 2 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> 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 11140) (atypical) 2 0 -> O-antigen (ID 11143) (atypical) 2 0 -> O-antigen (ID 11269) (atypical) 2 0 -> O-antigen (ID 11901) (atypical) 2 0 -> O-antigen (ID 12090) (atypical) 2 0 -> O-antigen (ID 12092) (atypical) 2 0 -> O-antigen (ID 30648) (atypical) 2 0 -> O-antigen ID 11706 (atypical) 2 0 -> O-antigen ID 11708, 11710 (atypical) 2 0 -> octadec-9E-ene-1,18-diol (atypical) 2 1 OCCCCCCCC/C=C/CCCCCCCCO -> octadecane-1,2-diol (atypical) 2 1 CCCCCCCCCCCCCCCCC(O)CO -> orthosporin (atypical) 2 1 C[C@@H](CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2)O -> 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 -> scyllo-quercitol (1-deoxy-scyllo-inositol) (atypical) 2 1 O[C@H]1[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]1O -> < untitled 8 > (atypical) 2 1 C/C(CCO)=C/C(N(O)CCC[C@@H]1NC([C@H](CCCN(O)C(C[C@](C)(O)CCO)=O)NC1=O)=O)=O -> < untitled 9 > (atypical) 2 1 CC1(C)OC(=O)[C@]23CC[C@H]1[C@@H]2CC[C@]6(C)[C@@H]3CC[C@@H]5[C@@]4(C)CC[C@H](O)[C@@](C)(C)[C@@H]4CC[C@]56C -> < untitled 10 > (atypical) 2 1 CCC(CC(/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C(C(O)=O)\C)C)O)\C)C)O)\C)C)O)\C)C)C -> < untitled 11 > (atypical) 2 1 CN[C@H]6C(=O)N[C@@H]4Cc1ccc(cc1)Oc%11cc3cc(Oc2ccc(cc2Cl)C(O)C%10NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC4=O)c5cc(cc(O)c5Cl)Oc7cc6ccc7O)c8cccc(c8)c9c(O)cc(O)cc9[C@@H](C(=O)O)NC%10=O)c%11O -> < untitled 12 > (atypical) 2 1 OC1=CC=C(O)C(OC)=C1 -> < untitled 13 > (atypical) 2 1 OC(CO)C1OC(CO)CO1 -> solasodine (atypical) 2 1 [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> sordarin C aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C(C(CO)C)=C4 -> sordarin E aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C5(C(C)C5)C4=O -> sporormielloside aglycon (atypical) 2 1 COC1=C(O)C2=C(C(C3=C(O2)C=C(C)C=C3O)=O)C(O)=C1 -> sporulositol A aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 -> sporulositol B aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2 -> sporulositol C aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 -> sporulositol D aglycon (atypical) 2 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@H]2O -> stigmasterol (atypical) 2 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C -> teichulosonic acid (ID 11779) (atypical) 2 0 -> unidentified 12-hydroxytridecenoic acid (atypical) 2 0 -> urdamycinone B aglycon (atypical) 2 1 O=C1C2=C(C=CC(C[C@](C3)(O)C)C2C3=O)C(C4=C(O)C=CC=C41)=O -> vibo-quercitol (1-deoxy-myo-inositol) (atypical) 2 1 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1 -> virescenoside R1 aglycon (atypical) 2 1 C[C@]1(C=C)CC[C@H]2C(C=C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C)=C1 -> virescenoside R3 aglycon (atypical) 2 1 C[C@]1(C=C)CC[C@@]2(C)C(C1)=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C -> virescenoside R4 aglycon (atypical) 2 0 -> virescenoside Z10 aglycon (atypical) 2 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO -> virescenoside Z16 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)C(=O)CC[C@]12C)C3 -> virescenoside Z5 aglycon (atypical) 2 1 C[C@@]1(C(CC=C2C1CC[C@@]([C@@H](O)CCl)(C)C2)[C@@]3(C)CO)CCC3=O -> virescenoside Z6 aglycon (atypical) 2 1 C[C@]12CC[C@H](O)[C@@](CO)(C)C1C[C@@H](O)C3=C[C@](C=C)(C)CCC32 -> virescenoside Z7 aglycon (atypical) 2 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(C=C3C2CC[C@@]([C@@H](O)CCl)(C)C3)O -> virescenoside Z8 aglycon (atypical) 2 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(O)=CC3=C[C@](C=C)(C)CCC32 -> virescenoside Z9 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]1[C@@H](O)C(=O)[C@@]2(O)C3 -> xylapapuside B aglycon (atypical) 2 1 [H][C@]/12CC[C@](C)(CCO)CC1=C\C[C@@]3(C)[C@@](C)(O)CCC[C@]23C -> (+)-abscisic acid (atypical) 1 1 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C -> (10E,12Z)-carnemycin B aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1 -> (10Z,12E)-carnemycin B aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1 -> (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C(O)=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1 -> (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1 -> (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (atypical) 1 1 C[C@@H](CO)C/C=C/5OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@]5(C)O -> (2R,3E)-2-hydroxy-3-decenoic acid (atypical) 1 1 CCCCCC/C=C/[C@@H](O)C(O)=O -> (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C(O)/[C@H](O)[C@H](N)CO -> (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 C[C@H](C[C@H]1O)OC1=O -> (2S) or (2R) O-methylphosphamide (atypical) 1 1 OP(OC)(N)=O -> (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (atypical) 1 1 O=C(O)[C@@H](O)C(C1=CC=CC=C1)(O)C2=CC=CC=C2 -> (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (atypical) 1 1 O[C@@H]([C@H](CO)N)/C=C/CC/C=C(C)/C=C/CCCCCCC -> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (atypical) 1 1 OC[C@@H]([C@@H](/C=C/CC/C=C(/C=C/CCCCCCCCCCC)C)O)N -> (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (atypical) 1 1 CCCCCCC/C=C/C(C)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@@](C)(O)C1)N(C)C1=O)N -> (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (atypical) 1 1 C/C(CCCCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO -> (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (atypical) 1 1 CC(/C=C/CCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO -> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO -> (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 O=C1O[C@H](C)C[C@@H]1O -> (2S,4S)-N-(1-carboxyethyl)alanine (atypical) 1 1 C[C@H](N[C@H](C(O)=O)C)C(O)=O -> (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 1 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@@](C)(O)CO)C2)C(C)=C1 -> (2S,7E)-7-sphingenine-C16 (atypical) 1 1 OC([C@H](CO)N)CCC/C=C/CCCCCCCC -> (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=CC1=O)C -> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC(O)/C=C/C(O)C(N)CO -> (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (atypical) 1 1 [H][C@@]4(O)C[C@@]3(C)[C@]2([H])C/C=C\1C(C)(C)C(=O)/C(O)=C\[C@@]1([H])[C@]2(C)CC[C@]3(C)[C@@]4([H])[C@@](C)(O)C(=O)/C=C/C(C)(C)O -> (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(O)(C)C)CC[C@]34C)C1(C)C -> (E)-2-ethylbut-2-enoic acid (atypical) 1 1 C/C=C(CC)/C(=O)O -> (E,E)-farnesol (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO -> (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (atypical) 1 1 C[C@H]1CCC[C@H](C[C@@H]2CC(C3=C(O)C=C(O)C=C3C2)=O)O1 -> (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)C)C(O)=O)O)=O -> (S)-3-hydroxyundecanoic acid (atypical) 1 1 CCCCCCCC[C@H](O)CC(O)=O -> (S)-torosachrysone (atypical) 1 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O -> (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (atypical) 1 1 COC1=CC=C(C=C1)/C=C(O2)/C(C3=C2C(OC)=C(O)C=C3O)=O -> -3,4)aDGlcp(1- moiety (atypical) 1 0 -> 1,11-dichloroarcyriaflavin A (atypical) 1 1 O=c1[nH]c(=O)c6c1c3c2cccc(Cl)c2[nH]c3c5[nH]c4c(Cl)cccc4c56 -> 1,2,5-trihydroxy-6-hydroxymethylanthraquinone (atypical) 1 1 O=C(C1=C2C(O)=C(O)C=C1)C3=C(O)C(CO)=CC=C3C2=O -> 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C(O)=CC=C3)=O -> 1,4-dihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C=CC=C3)=O -> 1,5-deutero-2-amino-4,6-dideoxy-xylohexol (atypical) 1 1 [2H]C([C@@H]([C@H](C[C@@](C)(O)[2H])O)N)O -> 1,6-dihydroxyhexane-2,5-dione (atypical) 1 1 OCC(CCC(CO)=O)=O -> 1-hydroxy-3-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C=C(OC)C=C2O)C(C3=C1C=CC=C3)=O -> 1-hydroxyversicolorin B (atypical) 1 1 OC1=C(C(C2=C(C=C(O)C=C2O)C3=O)=O)C3=CC(O4)=C1[C@H]5[C@@H]4OC[C@H]5O -> 1-tetradecanol (atypical) 1 1 CCCCCCCCCCCCCCO -> 10'-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 -> 14R-hydroxypalmitic acid (atypical) 1 1 CC[C@@H](O)CCCCCCCCCCCCCCCCCCCC(=O)O -> 15,16-dihydroxyisopimar-7-en-19-oic acid (atypical) 1 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C(O)CO)C3 -> 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 -> 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O -> 2,4,6-trihydroxyacetophenone (atypical) 1 1 OC1=CC(O)=CC(O)=C1C(C)=O -> 2,4-dihydroxy-5-chloro-6-propyl-phenol (atypical) 1 1 CCCc1c(O)c(O)cc(O)c1Cl -> 2,4-dihydroxy-5-chloro-6-propylphenol (atypical) 1 1 CCCc1c(O)c(O)cc(O)c1Cl -> 2,4-dihydroxy-6-pentylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCCCC -> 2,4-dihydroxy-6-propylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCC -> 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid (atypical) 1 1 CC1=CC(O)=CC(OC2=CC(O)=C(C(O)=C2)C(O)=O)=C1 -> 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol (atypical) 1 1 OCC(C1OCC(CO)O1)CO -> 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) (atypical) 1 1 OC(C(CO)O)C(C)(N)C(O)=O -> 2-nonyl-4,6-dihydroxybenzoic acid (atypical) 1 1 OC1=CC(O)=CC(CCCCCCCCC)=C1C(O)=O -> 2-oxindole-3-acetic acid (atypical) 1 1 O=C(O)CC1C(NC2=C1C=CC=C2)=O -> 2-phenylethanamine (atypical) 1 1 NCCc1ccccc1 -> 2-sulfomalonic acid (atypical) 1 1 O=C(O)C(OS(=O)(O)=O)C(O)=O -> 21β-hydroxyursolic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)[C@@H](O)C[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(C=CC3=C(CC[C@@H]4[C@@H](C(C(O)[C@H](C)C(C)C)O)C)[C@]4(C)CC[C@@]32[H])=C1 -> 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene (atypical) 1 1 C[C@@H]([C@@H](CC1)[C@](CC2)(C)C1C(CC3)C2[C@]4(C)C3C[C@@H](O)CC4)/C=C/[C@H](C)C(C)C -> 23-amino-tetracosane-2,3,22-triol (atypical) 1 1 CC(N)C(O)CCCCCCCCCCCCCCCCCCC(O)C(C)O -> 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 2R-hydroxy-heptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxy-icos-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C/C=C/C=C/[C@@H](O)C(O)=O -> 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid (atypical) 1 1 O=C(O)CCCCCCC[C@H](O)C(=O)O -> 3',4'-dihydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C(O)=C3)O -> 3',4'-dihydroxy-6-methylflavanone (atypical) 1 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C(O)=C3)O -> 3'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=CC(O)=C3 -> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C=C1 -> 3,5-dihydroxycinnamic acid (atypical) 1 1 OC1=CC(O)=CC(/C=C/C(O)=O)=C1 -> 3,6,2'-trihydroxyflavonol (atypical) 1 1 O=C1C2=CC(O)=CC=C2OC(C3=C(C=CC=C3)O)=C1O -> 3,6-diphenylbenzene-1,2,4-triol (atypical) 1 1 OC1=C(C2=CC=CC=C2)C(O)=CC(C3=CC=CC=C3)=C1O -> 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one (atypical) 1 1 OC1=C2C(C=C(CC(O)C(Cl)Cl)OC2=O)=CC(OC)=C1 -> 3-(hydroxymethyl)-2-pentylphenol (atypical) 1 1 OC1=CC=CC(CO)=C1CCCCC -> 3-(methylthio)propanoic acid (atypical) 1 1 O=C(O)CCSC -> 3-aminopropan-1-ol (atypical) 1 1 C(CN)CO -> 3-dihydroalisol A (atypical) 1 1 OC1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(O)C)CC[C@]34C)C1(C)C -> 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate (atypical) 1 1 OC1=CC(OC(C2=C(CCCCCCC)C=C(O)C=C2O)=O)=CC(CCCCCCC)=C1 -> 3-hydroxy propanoic acid (atypical) 1 1 C(O)CC(O)=O -> 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one (atypical) 1 1 O=C1C(C=CC=C2)=C2OC3=C1C(OC)=CC(O)=C3OC -> 3-hydroxy-13E-eicosenoic acid (atypical) 1 1 CCCCCC/C=C/CCCCCCCCCC(O)CC(O)=O -> 3-hydroxy-5-methyl phenol (atypical) 1 1 OC1=CC(C)=CC(O)=C1 -> 3-methyl-acetobenzene-2,4-diol (atypical) 1 1 CC(C1=CC=C(O)C(C)=C1O)=O -> 3-methylnaphthalene-1,6,8-triol (atypical) 1 1 OC1=CC(C)=CC2=C1C(O)=CC(O)=C2 -> 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid (atypical) 1 1 O[C@@H]1CC[C@@]2(C3=C(CC[C@H]2C1(C)C)[C@]4(C)CC[C@@H]([C@@]4(C)CC3)[C@@H](C/C=C(C(C)=C)\C)C(O)=O)C -> 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid (atypical) 1 1 C/C(C)=C\CC[C@@H](C(=O)O)C1CC[C@@]2(C)/C4=C(CCC12C)/C3(C)CC[C@@H](O)[C@](C)(C)[C@@H]3CC4 -> 3β,23-dihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(CC[C@@]2(CC[C@@]3(C(C2C1)=CCC4[C@]5(CC[C@@H]([C@@](CO)(C5CC[C@]43C)C)O)C)C)C(O)=O)C -> 3β,7β,15α-trihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)C[C@@H]([C@]3(C)C([C@@H]2C1)=CC[C@@H]4[C@@]5(C)CC[C@H](O)C([C@@H]5C[C@H](O)[C@]43C)(C)C)O -> 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)/C4=C([C@@H](O)C[C@@H]12)/[C@]3(C)[C@H](O)C[C@H](C(=O)O)[C@@]3(C)CC4=O -> 3β-hydroxy-olean-12-ene-23,28,30-trioic acid (atypical) 1 1 C[C@]5(C(=O)O)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@@H]4C5 -> 3′-azido-3′-deoxythymidine (atypical) 1 1 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] -> 4'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C=C3)O -> 4,5,6-trihydroxy-2-methoxyhexanoic acid (atypical) 1 1 O=C(O)C(OC)CC(O)C(O)CO -> 4,8,12,16,20-pentamethyltricosanol (atypical) 1 1 CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO -> 4-aminobutyric acid (atypical) 1 1 O=C(O)CCCN -> 4-Bromobenzyl alcohol (atypical) 1 1 OCc1ccc(Br)cc1 -> 4-Chlorobenzyl alcohol (atypical) 1 1 OCc1ccc(Cl)cc1 -> 4-hydroxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(O)C=C(CCCCC)O1 -> 4-hydroxymethylcatechol (atypical) 1 1 OCc1ccc(O)c(O)c1 -> 4-hydroxyphenazine-1-carboxylic acid (atypical) 1 1 O=C(O)C1=CC=C(O)C2=NC3=CC=CC=C3N=C21 -> 4-methylresorcinol (atypical) 1 1 OC1=CC(O)=C(C)C=C1 -> 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(O)=C(C)C(O)=C2O -> 5,6-dihydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2 -> 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C(C)=C2O -> 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(C)=C(O)C=C2O -> 5,7-dihydroxy-2-methylchroman-4-one (atypical) 1 1 OC1=CC(O)=CC(OC(C)C2)=C1C2=O -> 5,7-dihydroxy-2-propylchromone (atypical) 1 1 CCCC1=CC(C2=C(O1)C=C(O)C=C2O)=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-hydroxycoumarin (atypical) 1 1 C1=CC(=CC2=C1C=CC(=O)O2)O -> 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol (atypical) 1 1 CC1(O)CC(O)C2(O)/C=C\OC(O)C12 -> 8-aminooctanol (atypical) 1 1 NCCCCCCCCO -> 8-hydroxydeca-2E,4Z-dienoic acid (atypical) 1 1 CCC(O)CC/C=C\C=C\C(=O)O -> 8-methoxynaphthalene-1,6-diol (atypical) 1 1 OC1=CC=CC2=C1C(OC)=CC(O)=C2 -> 8-prenylapigenin (atypical) 1 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1OC(C3=CC=C(O)C=C3)=CC2=O -> 9-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 -> auxarthonoside aglycon (atypical) 1 1 C/C(=C\CC/C=C(C)/CC[C@@H]1O[C@H](C(C)(C)O)CC[C@@]1(C)O)CC[C@@H]2O[C@H](C(C)(C)O)CC[C@@]2(C)O -> batatasin III (atypical) 1 1 OC1=CC=C(CCC2=CC(O)=CC(OC)=C2)C=C1 -> beauverichelin A aglycon (atypical) 1 1 C/C(CCOC([C@@H](N(C)(C)=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O -> brasilane E aglycon (atypical) 1 1 C[C@H]1CC[C@@]2([C@]([C@]3(CO)C=O)(O3)CC(C)(C[C@]21[H])C)[H] -> burnettramic acid B aglycon (atypical) 1 1 CC(CC(C(O)=C1C([C@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCCO -> but-3-enohydroximol (atypical) 1 1 C=CC/C(O)=N/O -> calcitriol (atypical) 1 1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C -> campesterol (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1 -> carnemycin D aglycon (atypical) 1 1 C/C=C/C=C/CCC1=CC(O)=CC(O)=C1C(O)=O -> carnemycin E aglycon (atypical) 1 1 CCC/C=C/C=C/CCC1=CC(O)=CC(O)=C1 -> carnemycin F aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=CC(O)=CC(O)=C1 -> carnemycin G aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=CC(O)=CC(O)=C1 -> CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 (atypical) 1 1 CC(CC(O)C(N)C(O)[2H])(O)[2H] -> cell wall mannan (atypical) 1 0 -> chartarlactam D aglycon (atypical) 1 1 OC1=C(CC2([C@](CC[C@@H](O)C3(C)C)(C)[C@H]3CC[C@H]2C)O4)C4=C(CNC5=O)C5=C1 -> chromane moiety (atypical) 1 1 OC1=C([C@H](O)C[C@@H](C)O2)C2=CC=C1 -> cordyol C (atypical) 1 1 CC1=CC(OC2=C(O)C(O)=CC(C)=C2)=CC(O)=C1 -> 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 -> ECA (ID 11055) (atypical) 1 0 -> elaeicolaside A aglycon (atypical) 1 1 C[C@@]12[C@](C[C@H](O)C3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C)(OO)CCC1 -> epicoccamide D aglycon (atypical) 1 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCCCO)C)=O -> erinacine P aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine R aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC(=O)[C@@]2(C)CC3 -> fomitoside C aglycon (atypical) 1 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 -> fulicinerine (atypical) 1 1 CC[C@H]([C@@H](O)[C@H]1[C@H](C[C@@H](/C=C/C=C(C2=CC(O)=C3C(OC4=C3C(O)=C(CC[C@H](CO)C)C=C4)=C2)\C)C)O1)C -> fumigatoside B aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@](O)(C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumigatoside C aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumigatoside D aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumihopaside A aglycon (atypical) 1 1 C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C -> fumihopaside B aglycon (atypical) 1 1 C=C(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C -> ganosinoside A aglycon (atypical) 1 1 C/C(C)=C\CCC(C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)[C@](C)(C)C3CC4 -> gigantol (atypical) 1 1 COC1=C(O)C=C(CCC2=CC(O)=CC(OC)=C2)C=C1 -> gliocladinin D aglycon (atypical) 1 1 COC1=CC=C(C2=C(O)C(OC)=C(C3=CC=C(OC)C=C3)C(O)=C2OC)C=C1 -> glycyrrhetinic acid (atypical) 1 1 OC1CC[C@@]2(C)[C@](CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@@](C)(C(O)=O)CC3)(C)C4=C5)(C)[C@]2([H])C5=O)([H])C1(C)C -> glyscavin A aglycon (atypical) 1 1 OC1=CC=C(O)C(/C=C/C=C/C)=C1CO -> glyscavin B aglycon (atypical) 1 1 OC1=CC=C(O)C(/C=C/CCC)=C1CO -> glyscavin C (atypical) 1 1 OC1=CC=C(O)C(CCCCC)=C1CO -> H, sugar residue or OS unit (atypical) 1 0 -> halosmysin C aglycon (atypical) 1 1 O=C1/C=C/[C@@H](O)[C@H](O)C[C@@H](C)OC(/C=C/C[C@H](C)O1)=O -> 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 -> hormodin (atypical) 1 1 O=C(O)CCCC1=CNC2=C1C=CC=C2 -> hymatoxin K aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3(O)CC[C@@](CCO)(C)C4[H] -> hymatoxin L aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3([H])CC[C@@](CCO)(C)[C@@H]4O -> hypomonticuside aglycon (atypical) 1 1 CO[C@@]1(C)CCC[C@@]2(C)C1CC=C3C2CC[C@@](CCO)(C)C3 -> hypoxyloside A aglycon (atypical) 1 1 C[C@]1(C(O2)=O)CCC[C@]3(C)[C@@]4([H])CC[C@](C)(CCO)CC4=C[C@]2([H])[C@@]13[H] -> hypoxyloside B aglycon (atypical) 1 1 C[C@@]1(CCO)CC2=CC[C@@]3([H])C(C(O)=O)=C(C)CC[C@]3(C)[C@@]2([H])CC1 -> hypoxyloside C aglycon (atypical) 1 1 C[C@]1(CC2=CC[C@]3([C@@](C(O)=O)(CCC[C@@]3([C@]2(CC1)[H])C)CO)[H])CCO -> hypoxyloside D aglycon (atypical) 1 1 C[C@@]1([C@H](CC[C@@]2([C@]3(CC[C@](CCO)(CC3=CC[C@@]12[H])C)[H])C)O)C(O)=O -> hypoxyloside E aglycon (atypical) 1 1 O=C1[C@H](C)CC[C@]2(C)[C@@]3([H])CC[C@](C)([C@H](O)CO)CC3=CC[C@@]12[H] -> hypoxyloside F aglycon (atypical) 1 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@@H](O)CO)C3 -> indigotide B aglycon (atypical) 1 1 C[C@@H]1OC2=CC3=C(C(O)=C2C([C@H]1C)=O)C(O)=CC(O)=C3 -> indole-3-acetic acid (atypical) 1 1 O=C(O)CC1=CNC2=C1C=CC=C2 -> iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) (atypical) 1 1 CC(C)CCCCCCC(O)C(O)=O -> isoangustone A (atypical) 1 1 C/C(C)=C\CC1=CC(C2=COC3=C(C2=O)C(O)=C(C/C=C(C)\C)C(O)=C3)=CC(O)=C1O -> isocoumarin moiety (atypical) 1 1 OC1=C2C(C=C(C)OC2=O)=CC(O)=C1 -> isotorachrysone (atypical) 1 1 COC1=CC(O)=CC2=C1C(O)=C(C(C)=O)C(C)=C2 -> juglanthraquinone A (atypical) 1 1 CCOC(C(C=C(C=C1C(C2C(O)=CC=CC23)=O)C(O)=O)=C1C3=O)=O -> krasilnikolide A aglycon (atypical) 1 1 C/C([C@H](O)[C@@H](C)C(O1)=O)=C\C=C\[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@@H](C)[C@H]1/C(C)=C/C -> kurarinone (atypical) 1 1 C=C(C)C(C/C=C(C)\C)C(C)C1=C(O)C=C(OC)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3O -> L-leucinol (atypical) 1 1 CC(C)C[C@H](N)CO -> lactyl-peptide (atypical) 1 0 -> 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 -> nitrile (atypical) 1 1 C#N -> O-polysaccharide (atypical) 1 0 -> octa-2E,4E,6E-trienoic acid (atypical) 1 1 C/C=C/C=C/C=C/C(=O)O -> oleanolic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C -> ophioglonin (atypical) 1 1 C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O -> orbiocrellin A aglycon (atypical) 1 1 OC1=CC=C(C2=CN(O)C(C(C3C(C)CCC(C)O3)=C2O)=O)C=C1 -> pelargonidin (atypical) 1 1 OC1=C(C2=CC=C(O)C=C2)[O+]=C3C=C(O)C=C(O)C3=C1 -> penostatin F (atypical) 1 1 [H][C@@]12C(C[C@H](O)C2)=C[C@@](O)([C@H](CCCCCCC)/C=C\C(C)=C/[C@]31[H])C3=O -> penostatin I (atypical) 1 1 [H][C@]12C(C[C@H](O)C2)=C[C@](O)([C@@H](CCCCCCC)/C=C\C(C)=C/[C@@]31[H])C3=O -> pentadecan-7-ol (atypical) 1 1 CCCCCCCCC(O)CCCCCC -> pestalotioquinoside A aglycon (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> pestalotioquinoside B aglycon (atypical) 1 1 C/C(C(O)=O)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> pestalotioquinoside C aglycon (atypical) 1 1 C/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> phenolphtiocerol (atypical) 1 1 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 -> phlorobutyrophenone (atypical) 1 1 CCCC(=O)c1c(O)cc(O)cc1O -> pinicolic acid C (atypical) 1 1 C=C(C)[C@@H]3CC/C1=C(CC[C@]2(C)[C@@H]([C@@H](CC/C=C(C)/C)C(=O)O)CC[C@@]12C)\[C@@]3(C)CCC(=O)O -> pityriacitrin D aglycon (atypical) 1 1 O=C(C1=CC2=C(C(C(C3=CNC4=C3C=CC=C4)=O)=N1)NC5=C2C=CC=C5)O -> porphyra-334 (atypical) 1 1 CC(O)C(N/C1=C(O)/C(=N/CC(=O)O)CC(O)(CO)C1)C(=O)O -> protein CSP, MSP-1 to MSP-10 (atypical) 1 0 -> protobioside aglycon (atypical) 1 1 C[C@@H](CO)CC[C@@]5(O)OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> puniceusine O aglycon (atypical) 1 1 CC1=C(O)C(C=NC=C2)=C2C=C1OC -> R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2 -> raffinose aldehyde in hydrate form (atypical) 1 1 OC(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O -> regiolone (atypical) 1 1 O=C1CC[C@@H](O)c2cccc(O)c12 -> repeat unit of EPS (ID 12344) (atypical) 1 0 -> repeating units of teichoic acid (IDs 12356-12359) (atypical) 1 0 -> resorcinoside V aglycon (atypical) 1 1 CC[C@@H]([C@@H](CCCCCCC/C=C/C=C/CCC1=C(CC2=C(C=C(OC2=O)C)O)C(O)=CC(O)=C1)O)C -> Rh4 aglycon (atypical) 1 1 C/C(C)=C\C\C=C(C)\C3CC[C@@]4(C)C2C[C@H](O)C1C(CC[C@H](O)[C@]1(C)C)C2C[C@@H](O)C34 -> S39163/F–I aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)(C)c1oc(=O)cc(O)c1)C)O -> scillarenin A (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC[C@]4(O)[C@@H]3CCC2=C1 -> silybin A (atypical) 1 1 COC1=CC([C@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@@H]2CO)=CC=C1O -> silybin B (atypical) 1 1 COC1=CC([C@@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@H]2CO)=CC=C1O -> < untitled 14 > (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO -> < untitled 15 > (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O -> < untitled 16 > (atypical) 1 1 CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O -> < untitled 17 > (atypical) 1 1 CC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]9C(=O)N[C@H](c1ccc(O)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C[C@@H]4C/N=C(N)\N4)C(=O)N[C@@H](c5ccc(O)cc5)C(=O)N[C@H](CO)C(=O)N[C@@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)NCC(=O)N[C@@H](C[C@@H]7C/N=C(N)\N7)C(=O)N[C@H](C)C(=O)N[C@@H](c8ccc(O)cc8)C(=O)O[C@@H]9C -> < untitled 18 > (atypical) 1 1 CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=N[C@@H](C3=NC(C(NCCCC/N=C(N)/N)=O)=CS3)CS2)=O)[C@H](O)C)=O)C)C)=O)[C@@H](O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N -> < untitled 19 > (atypical) 1 1 CC1COC(C(O)CO)O1 -> < untitled 20 > (atypical) 1 1 CC1SC(=S)NC1C(=O)O -> < untitled 21 > (atypical) 1 1 CC3(C)O[C@H]2OC(CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3 -> < untitled 22 > (atypical) 1 1 CC4(O)C(=O)c3c(O)c2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 23 > (atypical) 1 1 CC4(O)C(=O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 24 > (atypical) 1 1 CC4(O)C(O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 25 > (atypical) 1 1 CCC(CC(/C=C([C@H](O)[C@H](/C=C([C@@H](O)[C@H](/C=C([C@H](O)[C@H](/C=C(C(O)=O)\C)C)\C)C)\C)C)\C)C)C -> < untitled 26 > (atypical) 1 1 CC[C@H]1/C=C(C)\[C@@H](O)C/C=C/C=C(CO)\C(=O)O[C@H]([C@@H](C)O)C/C=C(C)\C=C(C)/[C@@H]1O -> < untitled 27 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1C(N)=O -> < untitled 28 > (atypical) 1 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C -> < untitled 29 > (atypical) 1 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 30 > (atypical) 1 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 31 > (atypical) 1 1 C[C@H]1CC[C@@H]([C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3 -> < untitled 32 > (atypical) 1 1 N=C1NCC([C@H](O)[C@@H](N)C(=O)O)N1 -> < untitled 33 > (atypical) 1 1 O1C(CO)COC1C(O)CO -> < untitled 34 > (atypical) 1 1 O=C(O)C(CCC/N=C/2CC(O)(CO)C/C(NCCCC(N/C1=C(O)/C(=O)CC(O)(CO)C1)C(=O)O)=C2/O)N/C3=C(O)/C(=O)CC(O)(CO)C3 -> < untitled 35 > (atypical) 1 1 O=C1C(O)=C(C(C)O1)O -> < untitled 36 > (atypical) 1 1 O[C@@]1(C(O)=O)C[C@@H](O)[C@@H](O)[C@@H](O)C1 -> < untitled 37 > (atypical) 1 1 OC1(C(C)=O)C=CCO1 -> < untitled 38 > (atypical) 1 1 OC1=CC(/C=C/C(O)=O)=CC(OC)=C1 -> < untitled 39 > (atypical) 1 1 O[C@H]1C[C@@](C)(O)[C@H](C(O)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12 -> solamargine aglycon (atypical) 1 1 CC1CC[C@@]6(NC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> sordarin D aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C(C)\C -> sordarin F aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C\CC -> sphinga-4E,8E-dienine (atypical) 1 1 CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> spirosta-5,20-diene-3β-ol (atypical) 1 1 C=C5C4C(CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)O[C@]56CC[C@@H](C)CO6 -> stigma-5-ene-3β-ol (atypical) 1 1 CC[C@H](CC[C@@H](C)[C@H]3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C -> strophanthidin (atypical) 1 1 C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)[C@]3(C=O)CC[C@H](O)C4)[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O -> teichoic acid (ID 12445) (atypical) 1 0 -> teichoic acid (ID 12447) (atypical) 1 0 -> teichoic acid (ID 12449) (atypical) 1 0 -> teichoic acid (ID 12451) (atypical) 1 0 -> teichulosonic acid (ID 11774) (atypical) 1 0 -> tenellin (atypical) 1 1 O=C1C(C(/C=C/C(C)=C/[C@H](C)CC)=O)=C(O)C(C2=CC=C(O)C=C2)=CN1O -> terezine L aglycon (atypical) 1 1 CC(C1=C(O)N=C(C(C2=CC=C(O)C=C2)=O)C(OC)=N1)C -> tetrabromobisphenol A (atypical) 1 1 CC(C1=CC(Br)=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C -> tetradecane-1,14-diol (atypical) 1 1 OCCCCCCCCCCCCCCO -> torosachrysone (atypical) 1 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O -> trachyloban-19-oic acid (atypical) 1 1 C[C@@]12CCC[C@](C)(C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3 -> tribromobisphenol A (atypical) 1 1 CC(C1=CC=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C -> trichaspside C aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@@H](CC(C)O)C[C@H](C)[C@H]1CC2 -> trichaspside D aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@H](CC(C)O)C[C@H](C)[C@H]1CC2 -> trichoacorside A aglycon (atypical) 1 1 OCC1=CC[C@]2(CC1)[C@@H](C(C)C)[C@@H](O)C[C@H]2C -> trichobisabolin X (atypical) 1 1 CC(CCC(O)C(C)(O)C)[C@]1([H])CC[C@H](CO)C=C1 -> trichosordarin A aglycon (atypical) 1 1 O=C([C@]12[C@]3(CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H])[C@@H](O)[C@@]52[C@@H](C)C5)O -> urdamycin A aglycon (atypical) 1 1 O=C1C2=C(C(C3=C(C=CC=C31)O)=O)C=C[C@@](O)([C@@]24O)C[C@](C)(CC4=O)O -> urdamycinone A aglycon (atypical) 1 1 O=C1C[C@](C)(O)C[C@]2(O)[C@@]1(O)C(C(C3=CC=CC(O)=C3C4=O)=O)=C4[C@H](O)C2 -> urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O (atypical) 1 0 -> vanillic acid (atypical) 1 1 COC1=CC(C(O)=O)=CC=C1O -> versicolorin B (atypical) 1 1 C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O -> water elimination product of the aldehyde (atypical) 1 1 O=C/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1 -> xanthorin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C(O)=C1 -> xylaphenoside A aglycon (atypical) 1 1 OC1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O -> xylarioxide B aglycon (atypical) 1 1 C[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C)[C@H](O)C[C@]21[H])(O)CO -> xylarioxide D aglycon (atypical) 1 1 C[C@@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@](C)(O)CC[C@]21[H])(O)CO -> xylarioxide E aglycon (atypical) 1 1 C[C@H](C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> xylarioxide F aglycon (atypical) 1 1 C[C@H](C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C([C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> YM-202204 aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)c1oc(=O)cc(O)c1)C)O -> α-D-5-deoxy-5-methylthio-xylofuranose (atypical) 1 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O -> ω-hydroxyxanthorin (atypical) 1 1 OC1=CC(CO)=CC2=C1C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O Suc nsu* 123 32 0220 1,4 *OCCCCO*/6=O/3=O succinic acid (HOOC-CH2-CH2-COOH) -> Suc 98 81 adda 1 [C](=O)(O)[CH2][CH2][C](=O)(O) Sug sug 242 118 1,2alias: any monosaccharide -> 5-methylthio-xylose (atypical) 26 1 O[C@@H]1[C@@H]([C@H]([C@@H](CSC)O1)O)O -> Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C (atypical) 17 1 OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O)[C@@H](O)[C@@H]3O -> 6-deoxy-3-hydroxy-arabino-hexose (atypical) 14 1 C[C@H]1O[C@@H](O)[C@@H](O)C(O)(O)[C@@H]1O -> anhKdo (atypical) 10 0 -> xylo-hexos-4-ulose derivative (atypical) 10 3 CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O)[C@@H](O)O[C@@H]4CO ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCCl ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCO -> 3-methyl-4-methylamino-4,6-dideoxy-D-gulose (atypical) 8 1 OC1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O -> 5-methylthioribose (atypical) 7 1 CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> 2,3,4-triamino-2,3,4-trideoxy-L-arabinose (atypical) 6 1 O[C@@H]1[C@H](N)[C@@H](N)[C@@H](N)CO1 -> 2,3,6-trideoxy-3-amino-D-ribopyranose (atypical) 6 1 C[C@H]([C@H]([C@H]1N)O)OC(C1)O -> 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 6 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) 6 1 C[C@H]1O[C@@H](O)C[C@](C)(N(=O)=O)[C@H]1N -> ??anhKdo? (atypical) 6 0 -> tricyclic uronic acid (atypical) 6 1 O[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3[C@H]2O -> β-D-1-amino-1-deoxyribofuranose (atypical) 6 1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> D-gluconic acid (atypical) 5 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -> methylthiolincosamide (atypical) 5 1 CS[C@H]1O[C@H]([C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O -> anhMan-ol1d (atypical) 4 0 -> bD4dthrHexp4enodialdose (atypical) 4 1 O[C@@H]1OC(C=O)=C[C@@H](O)[C@@H]1O -> (2-amino-2-carboxyethyl)thiolincosamide (atypical) 3 2 C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SC[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O ; C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SC[C@H](N)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O -> 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose (atypical) 3 1 OC1[C@H](N)[C@@H](N)[C@@H](N)[C@@H](C)O1 -> 2-hydroxyethylthiolincosamide (atypical) 3 1 C[C@@H](O)[C@@H](N)[C@H]1O[C@H](SCCO)[C@H](O)[C@@H](O)[C@H]1O -> 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) (atypical) 3 1 O[C@@H]1[C@@H]([C@H]([C@]2([C@@H](C[C@H]([C@]([C@H]2O)(C)O)O)O1)O)O)O -> 6-deoxy-5C-methyl-lyxo-hexose (atypical) 3 1 C[C@@]1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O -> (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-amino-1,6-dideoxymannose, 1-aminorhamnose (atypical) 2 1 C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O -> 1-deoxy-amicetose (atypical) 2 2 C[C@@H](O1)[C@@H](O)CCC1 ; C[C@@H](O1)[C@@H](O)CCC1 -> 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose (atypical) 2 1 C[C@H]([C@H]([C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)S)N)O -> 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose (atypical) 2 1 O[C@@H]1[C@@H]([C@H]([C@@]([C@@H](C)O1)([C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O -> 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid (atypical) 2 1 N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@H]1N -> 3,6-dideoxy-ribo-heptose (atypical) 2 2 O[C@H]1[C@H](C[C@H](C(CCO)O1)O)O ; OCC[C@H]([C@H](C1)O)OC(O)[C@@H]1O -> 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 2 1 OC(C([C@@H]1O[C@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO -> 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid (atypical) 2 1 O[C@H]([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO -> D-erythronic acid 1,4-lactone (atypical) 2 1 O=C1[C@H](O)[C@H](O)CO1 -> D-xylonic nitrile (atypical) 2 1 N#C[C@H](O)[C@@H](O)[C@H](O)CO -> < untitled 0 > (atypical) 2 1 O[C@@H]1[C@@H]O[C@@H](C)[C@@H]1O -> xDManaN1N (atypical) 2 0 -> 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose (atypical) 1 1 O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O -> 1-deoxy-tetritol (atypical) 1 1 CC(O)C(O)CO -> 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) (atypical) 1 0 -> 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@@]12OC[C@@H](O)[C@H](O2)[C@H](O)C1)O -> 2-amino-2,6-deoxy-xylo-5,6-en-hexose (atypical) 1 1 O[C@@H]1[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N -> 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N -> 2-amino-2,6-dideoxy-hexos-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O -> 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N -> 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose (atypical) 1 1 O[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O -> 3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@]1(C[C@H]([C@H]([C@H](O1)CO)O)O)O)O -> 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid (atypical) 1 1 CC([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)N)N -> 6-deoxy-5-C-methyl-β-D-lyxo-hexose (atypical) 1 1 CC1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O -> 6-deoxy-Hepp (atypical) 1 0 -> 6-deoxy-Hex (atypical) 1 0 -> cinerulose A (atypical) 1 1 C[C@H]1C(=O)CC[CH](O1)O -> cinerulose B (atypical) 1 0 -> Glc or Gal (unclear) (atypical) 1 0 -> Glc, Man or Gal (atypical) 1 0 -> Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp (atypical) 1 0 -> glucitol diacetal (atypical) 1 1 OC(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O -> L-aculose (atypical) 1 1 C[C@@H]1O[C@@H](O)CCC1=O -> < untitled 1 > (atypical) 1 1 C[S+](CCC[NH3+])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> < untitled 2 > (atypical) 1 1 O=C1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O -> α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose (atypical) 1 1 NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O -> α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose (atypical) 1 1 CC(=O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@@H]1O -> β-D-1-amino-1-deoxyribopyranose (atypical) 1 1 C[C@@H]1CO[C@@H](N)[C@H](C)[C@@H]1C -> β-D-5-methylgalacturonic acid (atypical) 1 1 O=C(O)[C@](C)1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SUG * sug 148 59 1superclass: any monosaccharide -> SUG 200 116 <ANY> 1 Tag-onic hex ket 2 1 001112 2 A?112h lyxo-hex-2-ulosonic acid -> a-D-Tagp-onic 4 3 aooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) -> b-D-Tagp-onic 2 2 aooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O) Tal hex ald 1 1 111112 1 ?1112h talose -> a-L-Talp 4 4 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-Talp 3 3 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> a-?-Talp 2 2 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 Tal-ol hex ol 0 0 211112 1 h1112h talitol TalA hex ald 0 0 111110 1 ?1112A taluronic acid TalN3N hex ald 0 0 111112 1 ?1112h_2*N_3*N 2,3-diamino-2,3-dideoxytalose TalNA hex ald 0 0 111110 1 ?1112A_2*N 2-amino-2-deoxytaluronic acid Tet tet sug 0 0 1alias: tetrose Thr nsu pep 72 31 0113 1,2 A21m_2*N threonine (2S,3R) -> ?-Thr 210 164 anod 2 [CH3][C@H](O)[C@@H](N)[C](=O)O ; [CH3][C@@H](O)[C@H](N)[C](=O)O -> L-Thr 75 68 anod 1 [CH3][C@@H](O)[C@H](N)[C](=O)O -> D-Thr 1 1 anod 1 [CH3][C@H](O)[C@@H](N)[C](=O)O Thre tet ald 0 0 1112 1 ?12h threose Thre-ol tet ol 18 11 2112 1 h12h threitol -> D-Thre-ol 23 23 oooo 1 [CH2](O)[C@@H](O)[C@H](O)[CH2](O) -> ?-Thre-ol 12 12 oooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[CH2](O) -> L-Thre-ol 5 5 oooo 1 [CH2](O)[C@H](O)[C@@H](O)[CH2](O) Thre-onic tet opn 4 4 0112 1 A12h threonic acid -> ?-Thre-onic 5 5 aooo 2 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) -> L-Thre-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) -> D-Thre-onic 2 2 aooo 1 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) ThreN tet ald 0 0 1112 1 ?12h_2*N 2-amino-2-deoxythreose Tig mva* lip 4 1 00133 1 *OCC=^ECC/4C/3=O tiglic acid ((E)-2-methylbut-2-enoic acid) -> Tig 61 57 aDDdd 1 [CH3]/[CH]=[C]([CH3])/[C](=O)O Tyr nsu pep 3 3 012011011 1,2 A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O tyrosine -> ?-Tyr 64 64 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O -> L-Tyr 8 7 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O -> D-Tyr 8 8 andDDDODD 1 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O Tyv hex* ald 45 19 112113 1 ?1d22m 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt -> a-Tyvp 86 76 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 -> b-Tyvp 4 4 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 -> ?-Tyvp 2 2 oododd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 -> ?-Tyv? 1 1 ?od??d 2 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[CH2][C@H](O)[CH](O)1 Udo mva* lip 1 1 02222222223 1 *OCCCCCCCCCCC/3=O undecanoic acid -> Udo 26 17 adddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Und mva* alk 12 8 22222222223 1 *OCCCCCCCCCCC undecanol -> Und 27 27 odddddddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O Vac mva* lip 6 3 022222222211222223 1 *OCCCCCCCCCCC=^XCCCCCCC/3=O vaccenic acid (11-octadecenoic acid) -> Vac 29 29 adddddddddDDdddddd 1 [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O Val nsu pep 8 3 01133 1,2 A2dm_2*N_3*C valine -> ?-Val 69 59 anddd 1 [CH3][CH]([CH3])[CH](N)[C](=O)O -> L-Val 24 9 anddd 1 [CH3][CH]([CH3])[C@H](N)[C](=O)O Vl mva* lip 3 3 02223 1 *OCCCCC/3=O valeric acid -> Vl 7 7 adddd 1 [CH3][CH2][CH2][CH2][C](=O)O Xul pen ket 14 10 20112 2 h?12h threo-pent-2-ulose (xylulose) -> b-D-Xulf 16 11 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O -> a-D-Xulf 5 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O -> b-L-Xulf 3 2 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O -> ?-L-Xul? 2 2 o?oo? 2 [CH2](O1)[C@H](O)[C@@H](O)[C](O)1[CH2]O ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)[CH2]O -> b-?-Xulf 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ; [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O -> ?-D-Xulf 2 1 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O -> a-L-Xul? 1 1 o?oo? 1 [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O -> ?-D-Xul? 1 1 o?oo? 2 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ; [CH2](O)[C@@H](O)[C@H](O)[C](=O)[CH2]O Xyl pen ald 1034 252 11112 1 ?212h xylose -> b-D-Xylp 3379 2230 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Xylp 824 362 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Xylp 147 116 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Xylp 133 109 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Xylp 74 39 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Xyl? 56 54 ?oo?? 3 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-D-Xyl? 42 26 ?oo?? 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Xylp 40 27 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-?-Xyl? 18 7 ?oo?? 4 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Xyl? 13 10 ?oo?? 6 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O -> a-?-Xylp 10 10 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Xylf 6 6 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-Xylp 4 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Xylf 3 3 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Xyl? 3 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-Xylp 2 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> D-Xyla 1 1 Aoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-L-Xylf 1 1 ooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 Xyl-ol pen ol 7 7 21112 1 h212h xylitol -> D-Xyl-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) -> ?-Xyl-ol 1 1 ooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) XylN-onic pen opn 16 3 01112 1 A212h_2*N 2-amino-2-deoxy-xylonic acid -> L-XylN-onic 8 8 anooo 1 N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O xylHex-4-ulo hex ald 0 0 111012 1 ?21U2h xylo-hexos-4-ulose Yer oct* ald 9 6 11201313 1 ?2d12m_4*1C^SC/2O*2 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) -> a-Yerp 13 12 oodxddod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 -> b-Yerp 10 10 oodxddod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 -> a-Yer? 3 2 ?odx?dod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 -> b-Yer? 1 1 ?odx?dod 1 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1