cholate

Chemical Formula:

C₂₄H₃₉O₅

Molecular Weight:

407.569 Daltons

Monoisotopic Mass:

408.2875743945 Daltons

SMILES:

CC(CCC(=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/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey:

BHQCQFFYRZLCQQ-OELDTZBJSA-M

Synonyms

cholic acid
3α,7α,12α-trihydroxy-5β-cholan-24-oate
3α,7α,12α-trihydroxy-5-beta-cholanoic acid
3α,7α,12α-trihydroxy-5-beta-cholanoate

Databases

MetaCyc: CHOLATE

RefMet: Cholic acid

MetaboLights: MTBLC29747

HMDB: HMDB00619

ChemSpider: 4573890

PubChem (CID): 5460314 221493

ChEBI: 29747 16359

KEGG: C00695

CAS: 81-25-4

Reactome: 193451

Seed: cpd00526

MetaNetX: MNXM450

PupChem (SID): 3963

CHEMBL: CHEMBL205596

LIPID MAPS: LMST04010001

LIPIDBANK: BBA0084

PDB-CCD: CHD

3DMET: B01314

NIKKAJI: J8.604E