taurocholic acid

Taurocholic Acid The product of conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic.

[1. a compound of cholic acid and taurine, involving the carboxyl group of the former and the amino of the latter; a common bile salt in carnivores.

Molecular Formula: C₂₆H₄₅NO₇S

InChI: InChI=1/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/f/h27,32H

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

CAS number 81-24-3

Names:
    CHEBI:28865
    Cholic acid taurine conjugate
    cholic acid taurine conjugate
    Choloyl-taurine
    Cholyltaurine
    N-Choloyltaurine
    N-choloyltaurine
    Taurocholate
    TAUROCHOLIC ACID
    Taurocholic acid
    taurocholic acid
    2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
    2-[[(4R)-4-[(3R,5S,7R,8S,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
    3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine
    3α,7α,12α-trihydroxy-5β-cholanic acid 24-taurine
    81-24-3

Registries:
    PubChem CID 6675
    Beilstein =2956951
    CAS 81-24-3 (from NIST)
    ChEBI 28865
    Kegg C02258
    Kegg C05122
    LIPID MAPS LMST05040001
    PubChem ID 14717827
    PubChem ID 5320