TAUROCHENODEOXYCHOLIC ACID

Taurochenodeoxycholic Acid A bile salt formed in the liver by conjugation of chenodeoxycholate with taurine, usually as the sodium salt. It acts as detergent to solubilize fats in the small intestine and is itself absorbed. It is used as a cholagogue and choleretic.

Molecular Formula: C₂₆H₄₅NO₆S

InChI: InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16u,17-,18+,19+,20-,21-,22+,24-,25-,26+/m0/s1/f/h27,31H

InChIKey: InChIKey=BHTRKEVKTKCXOH-GGNGGNFIDD
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

Names:
    Chenodeoxycholyltaurine
    Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-
    Taurine chenodeoxycholate
    Taurochenodeoxycholate
    TAUROCHENODEOXYCHOLIC ACID
    2-[4-[(3R,5S,7R,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]pentanoylamino]ethanesulfonic acid
    516-35-8

Registries:
    PubChem CID 10591
    PubChem ID 153883