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
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