Metabolites

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  1. Lapatinib, Inhibitor of epidermal growth factor receptor;Inhibitor of erb-b2 receptor tyrosine kinase 2
    Cas#: 231277-92-2        Compound CID:  208908
    Formula:  C29H26ClFN4O4S        Molecular Weight: 581.06
    IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
    SMILES: CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
    InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
    InChI: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
    Synonyms: EN300-117254 | Kinome_3685 | 231277-92-2 (free base) | D08108 | GSK 572016 | GTPL5692 | Lapatinib free base | N-(3-ch...
  2. D-erythro-sphingosine-1-phosphate, Agonist of GPR12;Agonist of GPR3;Agonist of GPR63;Agonist of GPR6;Agonist of P2RY10;Agonist of S1P 1 receptor;Agonist of S1P 2 receptor;Agonist of S1P 3 receptor;Agonist of S1P 4 receptor;Agonist of S1P 5 receptor
    Cas#: 26993-30-6        Compound CID:  5283560
    Formula:  C18H38NO5P        Molecular Weight: 379.472
    IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
    SMILES: CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O
    InChIKey: DUYSYHSSBDVJSM-KRWOKUGFSA-N
    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: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | 4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen p...
  3. 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...
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