3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid

Molecular Formula: C24H38O5


InChI: InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1/f/h28H

InChIKey: InChIKey=RHCPKKNRWFXMAT-ZUISNTFDDD
SMILES: [H][[email protected]@]12C[[email protected]](O)CC[[email protected]]1(C)[[email protected]@]3([H])C[[email protected]](O)[[email protected]]4(C)[[email protected]]([H])(CC[[email protected]@]4([H])[[email protected]]3([H])C(=O)C2)[[email protected]](C)CCC(O)=O

CAS number 911-40-0

Names:
    (3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oic acid
    (4R)-4-[(3R,5S,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
    3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate
    3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
    3α,12α-dihydroxy-7-keto-5β-cholanoic acid
    3α,12α-diol-7-one-5β-cholanoic acid
    7-ketodeoxycholic acid
    7-oxodeoxycholic acid

Registries:
    PubChem CID 188292
    Beilstein =3224679
    CAS 911-40-0 (from NIST)
    ChEBI 16390
    Kegg C04643
    PubChem ID 10260794
    PubChem ID 7232