taurohyocholate

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(O)[CH]1(CC(O)CCC(C)1[CH](CCC(C)23)4))))

InChI:

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

InChIKey:

XSOLDPYUICCHJX-QZEPYOAJSA-M

Synonyms

N-(3α,6α,7α-trihydroxy-5β-cholan-24-oyl)taurine

Databases

MetaCyc: CPD-7282

RefMet: Taurohyocholic acid

HMDB: HMDB11637

ChEBI: 58874

PubChem (CID): 25244361 11954195

KEGG: C15516

Seed: cpd11196

MetaNetX: MNXM4836