 | | OEE | | Name: | ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate | | Formula: | C11 H19 N O4 | | SMILES: | CC(C)(C)OC(=O)N[C](C)(CC(O)=C)C=O | | InChi: | InChI=1S/C11H19NO4/c1-8(14)6-11(5,7-13)12-9(15)16-10(2,3)4/h7,14H,1,6H2,2-5H3,(H,12,15)/t11-/m0/s1 | | Definition date: | 2020-02-28 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate |
|
 | | PUC | | Name: | (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid | | Formula: | C21 H34 O4 | | SMILES: | CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O | | InChi: | InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1 | | Synonyms: | 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid | | Definition date: | 2010-02-04 | | Last modified: | 2020-06-17 | | Identifier: | (Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid |
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 | | SPL | | Name: | OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENYL)-AMIDE | | Formula: | C26 H51 N O3 | | SMILES: | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC | | InChi: | InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/t24?,25-/m1/s1 | | Synonyms: | CERAMIDE | | Definition date: | 2003-11-05 | | Last modified: | 2020-06-17 | | Identifier: | N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octanamide |
|
 | | SPU | | Name: | 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium | | Formula: | C23 H50 N2 O5 P | | SMILES: | O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O | | InChi: | InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 | | Synonyms: | sphingosylphosphorylcholine, sphingosine phosphorylcholine | | Definition date: | 2009-07-28 | | Last modified: | 2020-06-17 | | Identifier: | 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium |
|
 | | UDR | | Name: | (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy
lbenzothioate | | Formula: | C27 H29 N3 O5 S | | SMILES: | O=C(SC)c1c(OC)c(cc(c1)C(c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C | | InChi: | InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+ | | Synonyms: | S-methyl
5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methox
y-3-methylbenzenecarbothioate | | Definition date: | 2009-08-25 | | Last modified: | 2020-06-17 | | Identifier: | S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate |
|
 | | UE1 | | Name: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-
1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate | | Formula: | C23 H27 N10 O13 S2 | | SMILES: | O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=NOC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO | | InChi: | InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1 | | Synonyms: | MC-1 (open form) | | Definition date: | 2011-11-14 | | Last modified: | 2020-06-17 | | Identifier: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate |
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 | | 03F | | Name: | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide | | Formula: | C42 H79 N O8 | | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 | | Synonyms: | N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine | | Definition date: | 2011-08-21 | | Last modified: | 2020-06-17 | | Identifier: | (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide |
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 | | TN4 | | Name: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl
(chloroacetyl)carbamate | | Formula: | C19 H30 Cl N O6 | | SMILES: | ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C | | InChi: | InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1 | | Synonyms: | TNP-470 (Open form) | | Definition date: | 2003-04-24 | | Last modified: | 2020-06-17 | | Identifier: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate |
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 | | TO4 | | Name: | propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate | | Formula: | C15 H30 F O2 P | | SMILES: | P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C | | InChi: | InChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1 | | Synonyms: | 11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester | | Definition date: | 2020-03-25 | | Last modified: | 2020-06-17 | | Release date: | 2020-04-08 | | Identifier: | propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate |
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 | | TOI | | Name: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl
(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid
anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid | | Formula: | C26 H35 N4 O16 P2 S | | SMILES: | CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C=C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O | | InChi: | InChI=1S/C26H34N4O16P2S/c1-12-18(7-9-44-48(42,43)46-47(39,40)41)49-25(30(12)11-15-10-28-14(3)29-22(15)27)26(38,8-6-19(31)32)16-4-5-17(45-13(2)23(34)35)21(33)20(16)24(36)37/h4-5,10,16-17,20-21,33,38H,2,6-9,11H2,1,3H3,(H7-,27,28,29,31,32,34,35,36,37,39,40,41,42,43)/p+1/t16-,17-,20+,21+,26-/m0/s1 | | Synonyms: | ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II | | Definition date: | 2015-11-17 | | Last modified: | 2020-06-17 | | Release date: | 2016-06-22 | | Identifier: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid |
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 | | KAI | | Name: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE | | Formula: | C10 H15 N O4 | | SMILES: | O=C(O)C1NCC(C(=C)C)C1CC(=O)O | | InChi: | InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 | | Synonyms: | KAINATE | | Definition date: | 1999-09-22 | | Last modified: | 2020-06-17 | | Identifier: | (3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline |
|
 | | TP8 | | Name: | 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2-
METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM | | Formula: | C15 H21 N4 O12 P3 S | | SMILES: | CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-])=O)C=N1 | | InChi: | InChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+ | | Synonyms: | PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE | | Definition date: | 2006-10-13 | | Last modified: | 2020-06-17 | | Identifier: | [(Z)-3-hydroxy-3-[5-[2-[(hydroxy-oxido-phosphoryl)oxy-oxido-phosphoryl]oxyethyl]-3-[[(5S)-4-imino-2-methyl-5H-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-2-yl]prop-2-enyl] hydrogen phosphate |
|
 | | S1P | | Name: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | | Formula: | C18 H38 N O5 P | | SMILES: | O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O | | InChi: | InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 | | Synonyms: | sphingosine 1-phosphate | | Definition date: | 2009-07-14 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
|
 | | U46 | | Name: | (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID | | Formula: | C21 H34 O4 | | SMILES: | O=C(O)CCCC=C/CC2C(/C=C/C(O)CCCCC)C1OCC2C1 | | InChi: | InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18+,19-,20-/m1/s1 | | Synonyms: | 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2 | | Definition date: | 2005-11-11 | | Last modified: | 2020-06-17 | | Identifier: | (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid |
|
 | | TBO | | Name: | 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE | | Formula: | C16 H20 Cl N3 S | | SMILES: | S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)CC=C(/C)C)C | | InChi: | InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1 | | Synonyms: | TBO 8 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | (5S)-8-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione |
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 | | U51 | | Name: | (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid | | Formula: | C20 H32 N2 O2 | | SMILES: | O=C(O)CCC/C=CCC2C1N=NC(C1)C2/C=C/CCCCCC | | InChi: | InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1 | | Synonyms: | 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID | | Definition date: | 2005-11-11 | | Last modified: | 2020-06-17 | | Identifier: | (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid |
|
 | | 07V | | Name: | (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one | | Formula: | C10 H14 O | | SMILES: | O=C1C(=CCC(C(=C)C)C1)C | | InChi: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 | | Synonyms: | R-carvone | | Definition date: | 2011-10-07 | | Last modified: | 2020-06-17 | | Release date: | 2012-09-21 | | Identifier: | (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one |
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 | | TDU | | Name: | 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea | | Formula: | C15 H18 N4 O S | | SMILES: | O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2 | | InChi: | InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20) | | Synonyms: | 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea | | Definition date: | 2011-07-07 | | Last modified: | 2020-06-17 | | Identifier: | 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea |
|
 | | PQN | | Name: | PHYLLOQUINONE | | Formula: | C31 H46 O2 | | SMILES: | O=C2c1c(cccc1)C(=O)C(=C2C)CC=C(/C)CCCC(C)CCCC(C)CCCC(C)C | | InChi: | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 | | Synonyms: | VITAMIN K1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione |
|
 | | TTB | | Name: | 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID | | Formula: | C24 H28 O2 | | SMILES: | O=C(O)c1ccc(cc1)C=C(c2ccc3c(c2)C(CCC3(C)C)(C)C)C | | InChi: | InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+ | | Synonyms: | TTNPB | | Definition date: | 2004-09-14 | | Last modified: | 2020-06-17 | | Identifier: | 4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid |
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 | | 0AS | | Name: | asiatic acid | | Formula: | C30 H48 O5 | | SMILES: | O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5 | | InChi: | InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 | | Synonyms: | (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid | | Definition date: | 2007-08-06 | | Last modified: | 2020-06-17 | | Identifier: | (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid |
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 | | NOV | | Name: | NOVOBIOCIN | | Formula: | C31 H36 N2 O11 | | SMILES: | O=C(c1ccc(O)c(c1)CC=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C | | InChi: | InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 | | Synonyms: | 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]-8-methylcoumarin-7-yl
3-O-carbamoyl-5,5-di-C-methyl-alpha-l-lyxofuranoside | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide |
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 | | XT2 | | Name: | (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(
2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]p
yran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid | | Formula: | C44 H68 O13 | | SMILES: | O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5)CC6)C)C(O)CC7 | | InChi: | InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1 | | Synonyms: | DINOPHYSISTOXIN-2 | | Definition date: | 2009-10-22 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid |
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 | | OLV | | Name: | cyclohexyl
[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,
16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-
yl]carbamate | | Formula: | C39 H52 N6 O9 S | | SMILES: | C5(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC7(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CCCCC6)C7)=O | | InChi: | InChI=1S/C39H52N6O9S/c1-24-34(41-31-20-27(52-3)16-17-29(31)40-24)53-28-21-32-33(46)43-39(36(48)44-55(50,51)38(2)18-19-38)22-25(39)12-8-5-4-6-11-15-30(35(47)45(32)23-28)42-37(49)54-26-13-9-7-10-14-26/h8,12,16-17,20,25-26,28,30,32H,4-7,9-11,13-15,18-19,21-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b12-8-/t25-,28-,30+,32+,39-/m1/s1 | | Synonyms: | P4-6 (NR03-67) | | Definition date: | 2019-06-28 | | Last modified: | 2020-06-17 | | Release date: | 2020-03-04 | | Identifier: | cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
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 | | RGA | | Name: | REIDISPONGIOLIDE A | | Formula: | C54 H87 N O13 | | SMILES: | O=CN(C=CCC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(OC)CC(OC)C=CC1C)C)C2)C)C | | InChi: | InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1 | | Synonyms: | N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIO
XO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE | | Definition date: | 2005-08-30 | | Last modified: | 2020-06-17 | | Identifier: | N-{(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl}-N-methylformamide |
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