taurochenodeoxycholic acid

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)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/f/h27,31H

InChIKey: InChIKey=BHTRKEVKTKCXOH-UAISNXGADK
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)NCCS(O)(=O)=O

CAS number 516-35-8

Names:
    Chenodeoxycholoyltaurine
    chenodeoxycholoyltaurine
    Chenodeoxycholoyltaurine
    NCI60_028900
    taurine chenodeoxycholate
    Taurochenodeoxycholate
    taurochenodeoxycholate
    taurochenodeoxycholic acid
    2-[[(4R)-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]pentanoyl]amino]ethanesulfonic acid

Registries:
    PubChem CID 387316
    Beilstein =3228311
    CAS 516-35-8 (from NIST)
    ChEBI 16525
    Kegg C05465
    PubChem ID 11433252
    PubChem ID 7825