taurodeoxycholate

Molecular Formula: C₂₆H₄₄NO₆S^-

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)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1/fC26H44NO6S/h27H/q-1

InChIKey: InChIKey=AWDRATDZQPNJFN-YLZNEXOLDV
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

Names:
    taurodeoxycholate
    ZINC04282168
    1180-95-6
    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]ethanesulfonate

Registries:
    PubChem CID 9548793
    ChEBI 36261
    PubChem ID 12309264