ISO-URSODEOXYCHOLIC ACID

Molecular Formula: C₂₄H₄₀O₄

InChI: InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1/f/h27H

InChIKey: InChIKey=RUDATBOHQWOJDD-SHGVISIFDX
SMILES: [H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])[C@@H](O)C2)[C@H](C)CCC(O)=O

CAS number 78919-26-3

Names:
    isoursodeoxycholic acid
    ISO-URSODEOXYCHOLIC ACID
    (3β,5β,7β)-3,7-dihydroxycholan-24-oic acid
    (4R)-4-[(3S,5S,7S,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Registries:
    PubChem CID 127601
    Beilstein =4710930
    CAS 78919-26-3 (from NIST)
    ChEBI 36236
    chemPDB IU5
    LIPID MAPS LMST04010035
    PubChem ID 10241811