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)/t16u,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/f/h27,31H

InChIKey: InChIKey=AWDRATDZQPNJFN-LBJYLUPBDM
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Names:
    CCRIS 712
    Ethanesulfonic acid, 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-
    TAURODEOXYCHOLIC ACID
    125757-77-9
    2-[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]pentanoylamino]ethanesulfonic acid
    516-50-7

Registries:
    PubChem CID 10594
    PubChem ID 153886