taurocholate

Chemical Formula:

C₂₆H₄₄NO₇S

Molecular Weight:

514.696 Daltons

Monoisotopic Mass:

515.2916734944 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](CC(O)C(C)23)4))))

InChI:

1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

InChIKey:

WBWWGRHZICKQGZ-HZAMXZRMSA-M

Synonyms

2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulphonic acid
2-(((3α,5β,7α,12α)-3,7,12-Trihydroxy-24- oxocholan-24-yl)amino)ethanesulfonic acid
2-((3-α,7-α,12-α-trihydroxy-24-oxo-5-β-cholan- 24-yl)amino)ethanesulfonic acid
3α,7α,12α-trihydroxy-5β-cholanic acid 24-taurine
acidum cholatauricum
cholaic acid
cholyltaurine
ethanesulfonic acid, 2-(((3α,5β,7α,12α)-3,7,12- trihydroxy-24-oxocholan-24-yl)amino)-
N-choloyltaurine
N-choloyl-taurine

Databases

MetaCyc: CPD-3743

RefMet: Taurocholic acid

MetaboLights: MTBLC36257

HMDB: HMDB00036

ChemSpider: 7827717

ChEBI: 36257

PubChem (CID): 9548794 6675

KEGG: C05122

Reactome: 193404

Seed: cpd03047

MetaNetX: MNXM2288