 | | M98 | | Name: | (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY
L)PYRIDINE 1-OXIDE | | Formula: | C23 H18 F8 N2 O4 S | | SMILES: | FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4 | | InChi: | InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1 | | Synonyms: | 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3
-HEXAFLUOROPROPAN-2-OL | | Definition date: | 2006-01-20 | | Last modified: | 2020-06-17 | | Identifier: | 2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol |
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 | | JDJ | | Name: | 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol | | Formula: | C30 H54 O9 | | SMILES: | CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO)C)(C)C | | InChi: | InChI=1S/C30H54O9/c1-29(2,3)26-30(4,5)27-6-8-28(9-7-27)39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-32-11-10-31/h6-9,31H,10-26H2,1-5H3 | | Synonyms: | Anapoe-X-114 | | Definition date: | 2018-09-04 | | Last modified: | 2020-06-17 | | Release date: | 2019-07-10 | | Identifier: | 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol |
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 | | JST | | Name: | BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE | | Formula: | C13 H14 Cl N3 S | | SMILES: | Clc2ccc(C1=NNC(=N/CCC=C)/SC1)cc2 | | InChi: | InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17) | | Synonyms: | N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE | | Definition date: | 2001-07-05 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine |
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 | | YXR | | Name: | (2R)-sulfonatepropionyl-CoA | | Formula: | C24 H40 N7 O20 P3 S2 | | SMILES: | OP(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)S(O)(=O)=O)(O)=O)(O)=O)(O)=O | | InChi: | InChI=1S/C24H40N7O20P3S2/c1-12(56(44,45)46)23(36)55-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-48-54(42,43)51-53(40,41)47-8-13-17(50-52(37,38)39)16(33)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13-,16-,17-,18+,22-/m1/s1 | | Synonyms: | (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me
thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfany
l]-1-oxidanylidene-propane-2-sulfonic acid | | Definition date: | 2018-12-03 | | Last modified: | 2020-06-17 | | Release date: | 2019-04-10 | | Identifier: | (3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name) |
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 | | SSI | | Name: | [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid | | Formula: | C11 H17 N4 O5 P | | SMILES: | O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO | | InChi: | InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1 | | Synonyms: | S-SerMe-ImmH phosphonate | | Definition date: | 2010-09-27 | | Last modified: | 2020-06-17 | | Identifier: | [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid |
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 | | JSW | | Name: | [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone | | Formula: | C18 H21 F2 N5 O2 | | SMILES: | Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4 | | InChi: | InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1 | | Synonyms: | DHP77 | | Definition date: | 2019-03-25 | | Last modified: | 2020-06-17 | | Release date: | 2019-05-01 | | Identifier: | [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone |
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 | | XJ0 | | Name: | (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID | | Formula: | C7 H7 N3 O2 | | SMILES: | O=C(O)/C=C/c1cnc(nc1)N | | InChi: | InChI=1S/C7H7N3O2/c8-7-9-3-5(4-10-7)1-2-6(11)12/h1-4H,(H,11,12)(H2,8,9,10)/b2-1+ | | Synonyms: | (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID | | Definition date: | 2010-07-01 | | Last modified: | 2020-06-17 | | Identifier: | (2E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid |
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 | | SSR | | Name: | 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol | | Formula: | C28 H28 F N3 O2 | | SMILES: | O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5 | | InChi: | InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3 | | Synonyms: | [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl]-piperazin-1-yl-methanone | | Definition date: | 2010-09-01 | | Last modified: | 2020-06-17 | | Identifier: | [2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone |
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 | | X3J | | Name: | (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID | | Formula: | C8 H14 N2 O6 | | SMILES: | O=C(O)CC(O)(C(=O)O)CC(=O)NCCN | | InChi: | InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/t8-/m0/s1 | | Synonyms: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE | | Definition date: | 2010-01-25 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2-{2-[(2-aminoethyl)amino]-2-oxoethyl}-2-hydroxybutanedioic acid |
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 | | SST | | Name: | L-arabinitol | | Formula: | C5 H12 O5 | | SMILES: | OC(CO)C(O)C(O)CO | | InChi: | InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 | | Synonyms: | (2S,4S)-pentane-1,2,3,4,5-pentol | | Definition date: | 2014-09-02 | | Last modified: | 2020-06-17 | | Release date: | 2015-08-12 | | Identifier: | L-arabinitol |
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 | | SSU | | Name: | URIDINE-5'-PHOSPHOROTHIOATE | | Formula: | C9 H13 N2 O8 P S | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=S)(O)O | | InChi: | InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1 | | Synonyms: | SP-SULFUR-SUBSTITUTED URIDINE | | Definition date: | 2003-04-09 | | Last modified: | 2020-06-17 | | Identifier: | 5'-O-thiophosphonouridine |
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 | | L27 | | Name: | {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2-
HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Formula: | C35 H37 N3 O6 | | SMILES: | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(=O)NC5)Cc6ccccc6 | | InChi: | InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28,30-31,37,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28+,30-,31-,35-/m0/s1 | | Synonyms: | LDC271 INHIBITOR | | Definition date: | 2003-01-22 | | Last modified: | 2020-06-17 | | Identifier: | (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
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 | | U15 | | Name: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE | | Formula: | C20 H31 N3 O5 | | SMILES: | O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C)C)CC(C)C | | InChi: | InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1 | | Synonyms: | 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER | | Definition date: | 2006-04-03 | | Last modified: | 2020-06-17 | | Identifier: | methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-L-alanyl-D-leucinate |
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 | | YYG | | Name: | 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID
METHYL ESTER | | Formula: | C21 H29 N6 O12 P | | SMILES: | O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)C | | InChi: | InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12+,14+,15+,18+/m0/s1 | | Synonyms: | MODIFIED GUANOSINE-5'-PHOSPHATE | | Definition date: | 1999-10-04 | | Last modified: | 2020-06-17 | | Identifier: | 7-{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one |
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 | | N34 | | Name: | N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro
-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide | | Formula: | C21 H29 N5 O6 S2 | | SMILES: | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C4N(N(C3=O)CCC(C)(C)C)CCC4)C | | InChi: | InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,23,27H,5-6,9-11H2,1-4H3,(H,22,24)/t15-/m0/s1 | | Synonyms: | N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,
2,4-benzothiadiazin-7-yl}methanesulfonamide | | Definition date: | 2008-05-01 | | Last modified: | 2020-06-17 | | Identifier: | N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | MA5 | | Name: | 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY
RAN-3,4,5-TRIOL | | Formula: | C20 H36 O11 | | SMILES: | O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | | InChi: | InChI=1S/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1 | | Synonyms: | CYCLOHEXYLETHYL-BETA-D-MALTOSIDE | | Definition date: | 2005-10-19 | | Last modified: | 2020-06-17 | | Identifier: | 2-cyclohexylethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | NHR | | Name: | 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID | | Formula: | C23 H22 N4 O8 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O | | InChi: | InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 | | Synonyms: | (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID | | Definition date: | 1999-07-30 | | Last modified: | 2020-06-17 | | Identifier: | N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid |
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 | | GW6 | | Name: | (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan
drosta-1,4-dien-17-yl furan-2-carboxylate | | Formula: | C27 H29 F3 O6 S | | SMILES: | O=C(SCF)C5(OC(=O)c1occc1)C4(C)CC(O)C3(F)C2(C=CC(=O)C=C2C(F)CC3C4CC5C)C | | InChi: | InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1 | | Synonyms: | Fluticasone furoate | | Definition date: | 2008-03-21 | | Last modified: | 2020-06-17 | | Identifier: | (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate |
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 | | N38 | | Name: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-
alaninamide | | Formula: | C26 H41 N3 O7 S | | SMILES: | COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3 | | InChi: | InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1 | | Synonyms: | 3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan
inamide (bound form) | | Definition date: | 2016-09-12 | | Last modified: | 2020-06-17 | | Release date: | 2016-11-23 | | Identifier: | 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide |
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 | | N3A | | Name: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap
hthalen-8-yl]propanoyl}amino)benzoic acid | | Formula: | C24 H27 N O7 | | SMILES: | O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC32C/C(=C)C(CC2O)CC34)C | | InChi: | InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1 | | Synonyms: | Platencin A1 | | Definition date: | 2009-06-03 | | Last modified: | 2020-06-17 | | Identifier: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid |
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 | | YZS | | Name: | (2S)-sulfonatepropionyl-amino(dethia)-CoA | | Formula: | C24 H41 N8 O20 P3 S | | SMILES: | O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C(S(O)(=O)=O)C)=O)(=O)O)(O)O | | InChi: | InChI=1S/C24H41N8O20P3S/c1-12(56(45,46)47)21(36)28-7-6-26-14(33)4-5-27-22(37)18(35)24(2,3)9-49-55(43,44)52-54(41,42)48-8-13-17(51-53(38,39)40)16(34)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-13,16-18,23,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,37)(H,28,36)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)(H,45,46,47)/t12-,13+,16+,17+,18-,23+/m0/s1 | | Synonyms: | (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me
thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-
1-oxidanylidene-propane-2-sulfonic acid | | Definition date: | 2019-02-25 | | Last modified: | 2020-06-17 | | Release date: | 2019-04-10 | | Identifier: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name) |
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 | | UU3 | | Name: | (5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-trione | | Formula: | C6 H6 O6 | | SMILES: | O=C1C(=O)OC(C1=O)C(O)CO | | InChi: | InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 | | Synonyms: | Dehydroascorbic Acid | | Definition date: | 2014-10-15 | | Last modified: | 2020-06-17 | | Release date: | 2017-03-22 | | Identifier: | (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione (non-preferred name) |
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 | | NWH | | Name: | N-[(2S)-heptan-2-yl]formamide | | Formula: | C8 H17 N O | | SMILES: | CCCCCC(C)NC=O | | InChi: | InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1 | | Synonyms: | (S)-N-1-methylhexylformamide | | Definition date: | 2017-05-02 | | Last modified: | 2020-06-17 | | Release date: | 2017-05-10 | | Identifier: | N-[(2S)-heptan-2-yl]formamide |
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 | | VPA | | Name: | 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine | | Formula: | C19 H28 N2 O9 | | SMILES: | O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O | | InChi: | InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1 | | Synonyms: | 2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e
thanimidamide | | Definition date: | 2014-01-31 | | Last modified: | 2020-06-17 | | Release date: | 2014-04-23 | | Identifier: | N-[(1E)-2-phenylethanimidoyl]-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosylamine |
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 | | QSR | | Name: | (9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-dip
hosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate | | Formula: | C81 H150 O17 P2 | | SMILES: | O=C(OC(COC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 | | Synonyms: | tetraoleyl-cardiolipin | | Definition date: | 2019-12-20 | | Last modified: | 2020-06-17 | | Release date: | 2020-03-18 | | Identifier: | (9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-diphosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate |
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