taurolithocholic acid

Molecular Formula: C₂₆H₄₅NO₅S

InChI: InChI=1/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1/f/h27,30H

InChIKey: InChIKey=QBYUNVOYXHFVKC-SYWVBFNBDI
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)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2

CAS number 516-90-5

Names:
    lithocholyltaurine
    Taurolithocholate
    Taurolithocholic acid
    taurolithocholic acid
    2-[[(4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-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 439763
    Beilstein =3181237
    CAS 516-90-5 (from NIST)
    ChEBI 36259
    Kegg C02592
    PubChem ID 10298455
    PubChem ID 5584