Metabolites

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  1. Ethinyl Estradiol, Estrogen receptor alpha agonist
    Cas#: 57-63-6        Compound CID:  5991
    Formula:  C20H24O2        Molecular Weight: 296.4
    IUPAC 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-diol
    SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
    InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
    InChI: 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/s1
    Synonyms: Ethinylestradiol (Standard) | Ethynyloestradiol | Estigyn | 17-Ethinylestradiol | CHEBI:4903 | Ethinyl Estradiol [USP...
  2. Taurocholic Acid, Inhibitor of OATP1C1;Sodium/bile acid and sulphated solute cotransporter 2
    Cas#: 81-24-3        Compound CID:  6675
    Formula:  C26H45NO7S        Molecular Weight: 515.7
    IUPAC 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 acid
    SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
    InChIKey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
    InChI: 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/s1
    Synonyms: Cholic acid taurine conjugate | N-Choloyltaurine | N-choloyl-taurine | Cholaic acid | 3alpha,7alpha,12alpha-Trihydrox...
  3. 1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine, Agonist of PAF receptor
    Cas#: 74389-68-7        Compound CID:  108156
    Formula:  C26H54NO7P        Molecular Weight: 523.68
    IUPAC Name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
    SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
    InChIKey: HVAUUPRFYPCOCA-AREMUKBSSA-N
    InChI: 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/s1
    Synonyms: PAF C-16 | C16-02:0 PC
  4. Methylcarbamyl-PAF, Agonist of PAF receptor
    Cas#: 91575-58-5        Compound CID:  124663
    Formula:  C26H55N2O7P        Molecular Weight: 538.7
    IUPAC Name: [(2R)-3-hexadecoxy-2-(methylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
    SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC
    InChIKey: FNFHZBKBDFRYHS-RUZDIDTESA-N
    InChI: 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/s1
    Synonyms: 1-O-Hexadecyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine | Fourneau 190 | Q27085367 | NCGC00161384-02 | ...
  5. 2-O-methyl-PAF C-18, Agonist of PAF receptor
    Cas#: 138852-22-9        Compound CID:  132181
    IUPAC Name: [2-acetyloxy-3-(2-methyloctadecoxy)propyl] 2-trimethylazaniumylethyl phosphate
    SMILES: CCCCCCCCCCCCCCCCC(COCC(OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-])C
    InChIKey: CIVAIADZNGBFHP-UHFFFAOYSA-N
    InChI: 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,7-26H2,1-6H3
    Synonyms: 1-O-(2-Methyloctadecyl)-2-O-acetyl-rac-glycero-3-phosphocholine | 2-(Acetyloxy)-3-[(2-methyloctadecyl)oxy]propyl 2-(t...
  6. 2-O-ethyl-PAF C-16, Agonist of PAF receptor
    IUPAC Name: 2-[(2-ethoxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
    SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N+](C)(C)C)O)OCC
    InChIKey: LPHUUVMLQFHHQG-UHFFFAOYSA-O
    InChI: 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
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