| ACO | Name: | ACETYL COENZYME *A | Formula: | C23 H38 N7 O17 P3 S | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C | InChi: | InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name) |
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| OBS | Name: | (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE | Formula: | C16 H26 N2 O7 S | SMILES: | O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O | InChi: | InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1 | Synonyms: | 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID | Definition date: | 2005-09-11 | Last modified: | 2024-09-27 | Identifier: | (E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine |
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| OCR | Name: | (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid | Formula: | C20 H30 O3 | SMILES: | O=C(C=CC=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC | InChi: | InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+ | Synonyms: | 15-oxo-eicosatetraenoic acid | Definition date: | 2008-03-17 | Last modified: | 2024-09-27 | Identifier: | (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid |
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| AFC | Name: | (3R,12R)-3-amino-12-methyltetradecanoic acid | Formula: | C15 H31 N O2 | SMILES: | O=C(O)CC(N)CCCCCCCCC(C)CC | InChi: | InChI=1S/C15H31NO2/c1-3-13(2)10-8-6-4-5-7-9-11-14(16)12-15(17)18/h13-14H,3-12,16H2,1-2H3,(H,17,18)/t13-,14-/m1/s1 | Definition date: | 2006-09-27 | Last modified: | 2024-09-27 | Identifier: | (3R,12R)-3-amino-12-methyltetradecanoic acid |
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| OCX | Name: | (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid | Formula: | C20 H30 O3 | SMILES: | O=C(C=CC=CC/C=C/CCCCC)C/C=C/CCCC(=O)O | InChi: | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,14-11+,16-13? | Synonyms: | 8-oxo-eicosatetraenoic acid | Definition date: | 2008-03-17 | Last modified: | 2024-09-27 | Identifier: | (5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid |
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| ODN | Name: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one | Formula: | C20 H30 O6 | SMILES: | O=C2C(C)C4CCC3C51C(C(O)C(O)(OC1)C23C4O)C(CCC5O)(C)C | InChi: | InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,15-,16+,18-,19+,20-/m1/s1 | Definition date: | 2014-04-25 | Last modified: | 2024-09-27 | Release date: | 2014-10-15 | Identifier: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one |
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| AHP | Name: | 2-AMINO-HEPTANOIC ACID | Formula: | C7 H15 N O2 | SMILES: | O=C(O)C(N)CCCCC | InChi: | InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1 | Definition date: | 2000-06-15 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-aminoheptanoic acid |
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| 2LJ | Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | Formula: | C12 H20 N4 O6 | SMILES: | C1(=O)NC(NC(=C1N=CCC)NCC(O)C(O)C(O)CO)=O | InChi: | InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1 | Synonyms: | 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | Definition date: | 2013-11-27 | Last modified: | 2024-09-27 | Release date: | 2014-04-16 | Identifier: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
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| OIW | Name: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol | Formula: | C6 H10 O4 | SMILES: | O[CH]1C=C[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1 | Synonyms: | D-carbaxylosyl chloride | Definition date: | 2022-09-08 | Last modified: | 2024-09-27 | Release date: | 2024-03-13 | Identifier: | (1~{S},2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol |
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| OJ6 | Name: | (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol | Formula: | C6 H12 O4 | SMILES: | OC1CCC(O)C(O)C1O | InChi: | InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 | Definition date: | 2022-09-08 | Last modified: | 2024-09-27 | Release date: | 2024-03-13 | Identifier: | (1R,2S,3S,4S)-cyclohexane-1,2,3,4-tetrol |
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| OJ8 | Name: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol | Formula: | C25 H22 N2 O3 | SMILES: | n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5 | InChi: | InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1 | Definition date: | 2010-08-31 | Last modified: | 2024-09-27 | Identifier: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol |
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| OM0 | Name: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol | Formula: | C7 H11 Br O5 | SMILES: | OC1C(CO)=C(Br)C(O)C(O)C1O | InChi: | InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1 | Synonyms: | C5a-bromo-valienide | Definition date: | 2022-05-12 | Last modified: | 2024-09-27 | Release date: | 2023-04-05 | Identifier: | (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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| OML | Name: | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol | Formula: | C7 H11 F O5 | SMILES: | OC1C(CO)=C(F)C(O)C(O)C1O | InChi: | InChI=1S/C7H11FO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1 | Synonyms: | C5a-fluoro-valienide | Definition date: | 2022-05-12 | Last modified: | 2024-09-27 | Release date: | 2023-04-05 | Identifier: | (1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
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| ORH | Name: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile | Formula: | C19 H20 F3 N5 O2 | SMILES: | FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O | InChi: | InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2 | Definition date: | 2009-12-22 | Last modified: | 2024-09-27 | Identifier: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile |
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| 2U4 | Name: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid | Formula: | C25 H24 N6 O14 S | SMILES: | O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=NOCC(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O | InChi: | InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1 | Definition date: | 2014-02-04 | Last modified: | 2024-09-27 | Release date: | 2014-05-07 | Identifier: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid |
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| 2UJ | Name: | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) | Formula: | C16 H27 N6 O15 P3 | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O | InChi: | InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 | Definition date: | 2014-05-08 | Last modified: | 2024-09-27 | Release date: | 2014-05-28 | Identifier: | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) |
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| 2YD | Name: | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one | Formula: | C29 H44 O6 | SMILES: | O=C1C(=C2OC3(O)C(CC(CC(=CC(C)CCC4OC(C(=C1O)C2C3)C(C)C(O)C4C)C)C)C)C | InChi: | InChI=1S/C29H44O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,14,16-19,21-22,24,28,30,32-33H,8-9,11-13H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,21+,22+,24-,28+,29+/m0/s1 | Synonyms: | Kendomycin | Definition date: | 2014-05-01 | Last modified: | 2024-09-27 | Release date: | 2014-07-30 | Identifier: | (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one |
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| 9SL | Name: | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | Formula: | C10 H17 N7 O4 | SMILES: | C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O | InChi: | InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 | Synonyms: | Saxitoxin | Definition date: | 2018-07-18 | Last modified: | 2024-09-27 | Release date: | 2018-08-08 | Identifier: | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
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| OYV | Name: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol | Formula: | C14 H20 N2 O7 | SMILES: | C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C | InChi: | InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1 | Definition date: | 2019-07-19 | Last modified: | 2024-09-27 | Release date: | 2020-02-19 | Identifier: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol |
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| 9VA | Name: | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide | Formula: | C8 H13 N3 O3 | SMILES: | C1=NC(CO)C(NC1CCC(=O)N)=O | InChi: | InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1 | Definition date: | 2017-06-13 | Last modified: | 2024-09-27 | Release date: | 2017-08-30 | Identifier: | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide |
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| A0Y | Name: | phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid | Formula: | C9 H10 B F3 N5 O7 P S | SMILES: | OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O | InChi: | InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18) | Definition date: | 2017-07-05 | Last modified: | 2024-09-27 | Release date: | 2017-12-06 | Identifier: | phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid |
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| A0Z | Name: | 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid | Formula: | C15 H16 I4 N2 O2 | SMILES: | OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12 | InChi: | InChI=1S/C15H16I4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23) | Definition date: | 2017-08-09 | Last modified: | 2024-09-27 | Release date: | 2020-01-29 | Identifier: | 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid |
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| A1M | Name: | phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid | Formula: | C8 H11 B N5 O7 P S | SMILES: | OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O | InChi: | InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14) | Definition date: | 2017-07-05 | Last modified: | 2024-09-27 | Release date: | 2017-12-06 | Identifier: | phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid |
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| P7U | Name: | {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile | Formula: | C35 H37 Cl F N7 O5 | SMILES: | CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1 | InChi: | InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1 | Definition date: | 2022-05-25 | Last modified: | 2024-09-27 | Release date: | 2022-08-31 | Identifier: | {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile |
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| A5P | Name: | ARABINOSE-5-PHOSPHATE | Formula: | C5 H13 O8 P | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CO | InChi: | InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1 | Definition date: | 2000-10-06 | Last modified: | 2024-09-27 | Identifier: | 5-O-phosphono-D-arabinitol |
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