taurochenodeoxycholate

Chemical Formula:

C₂₆H₄₄NO₆S

Molecular Weight:

498.697 Daltons

Monoisotopic Mass:

499.2967588723 Daltons

SMILES:

CC(CCC(=O)NCCS([O-])(=O)=O)[CH]2(CC[CH]3([CH]4(C(O)C[CH]1(CC(O)CCC(C)1[CH](CCC(C)23)4))))

InChI:

1S/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)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

InChIKey:

BHTRKEVKTKCXOH-BJLOMENOSA-M

Synonyms

chenodeoxycholoyltaurine
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)taurine

Databases

MetaCyc: CPD-7283

RefMet: Taurochenodeoxycholic acid

MetaboLights: MTBLC9407

HMDB: HMDB00951

ChemSpider: 7827825

PubChem (CID): 9548902 387316

ChEBI: 9407

KEGG: C05465

Seed: cpd03246

MetaNetX: MNXM1779