taurodeoxycholic acid

Taurodeoxycholic Acid A bile salt formed in the liver by conjugation of deoxycholate with taurine, usually as the sodium salt. It is used as a cholagogue and choleretic, also industrially as a fat emulsifier.

Molecular Formula: C₂₆H₄₅NO₆S

InChI: InChI=1/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/f/h27,31H

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

CAS number 516-50-7

Names:
    CHEBI:9410
    Taurodeoxycholate
    TAURODEOXYCHOLIC ACID
    taurodeoxycholic acid
    2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
    2-[[(4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]ethanesulfonic acid
    516-50-7

Registries:
    PubChem CID 2733768
    Beilstein =3228310
    CAS 516-50-7 (from NIST)
    ChEBI 9410
    Kegg C05463
    PubChem ID 14718480
    PubChem ID 7823