Metabolites
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Ethinyl Estradiol, Estrogen receptor alpha agonistCas#: 57-63-6 Compound CID: 5991Formula: C20H24O2 Molecular Weight: 296.4IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diolSMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OInChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-NInChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1Synonyms: Ethinylestradiol (Standard) | Ethynyloestradiol | Estigyn | 17-Ethinylestradiol | CHEBI:4903 | Ethinyl Estradiol [USP...
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Taurocholic Acid, Inhibitor of OATP1C1;Sodium/bile acid and sulphated solute cotransporter 2Cas#: 81-24-3 Compound CID: 6675Formula: C26H45NO7S Molecular Weight: 515.7IUPAC Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acidSMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)CInChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-NInChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1Synonyms: Cholic acid taurine conjugate | N-Choloyltaurine | N-choloyl-taurine | Cholaic acid | 3alpha,7alpha,12alpha-Trihydrox...
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1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine, Agonist of PAF receptorCas#: 74389-68-7 Compound CID: 108156Formula: C26H54NO7P Molecular Weight: 523.68IUPAC Name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CInChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-NInChI: InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1Synonyms: PAF C-16 | C16-02:0 PC
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Methylcarbamyl-PAF, Agonist of PAF receptorCas#: 91575-58-5 Compound CID: 124663Formula: C26H55N2O7P Molecular Weight: 538.7IUPAC Name: [(2R)-3-hexadecoxy-2-(methylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NCInChIKey: FNFHZBKBDFRYHS-RUZDIDTESA-NInChI: InChI=1S/C26H55N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-23-25(35-26(29)27-2)24-34-36(30,31)33-22-20-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)/t25-/m1/s1Synonyms: 1-O-Hexadecyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine | Fourneau 190 | Q27085367 | NCGC00161384-02 | ...
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2-O-methyl-PAF C-18, Agonist of PAF receptorCas#: 138852-22-9 Compound CID: 132181IUPAC Name: [2-acetyloxy-3-(2-methyloctadecoxy)propyl] 2-trimethylazaniumylethyl phosphateSMILES: CCCCCCCCCCCCCCCCC(COCC(OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-])CInChIKey: CIVAIADZNGBFHP-UHFFFAOYSA-NInChI: InChI=1S/C29H60NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(2)24-34-25-29(37-28(3)31)26-36-38(32,33)35-23-22-30(4,5)6/h27,29H,7-26H2,1-6H3Synonyms: 1-O-(2-Methyloctadecyl)-2-O-acetyl-rac-glycero-3-phosphocholine | 2-(Acetyloxy)-3-[(2-methyloctadecyl)oxy]propyl 2-(t...
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2-O-ethyl-PAF C-16, Agonist of PAF receptorIUPAC Name: 2-[(2-ethoxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazaniumSMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)O)OCCInChIKey: LPHUUVMLQFHHQG-UHFFFAOYSA-OInChI: InChI=1S/C26H56NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-24-26(31-7-2)25-33-34(28,29)32-23-21-27(3,4)5/h26H,6-25H2,1-5H3/p+1
