7-epicholate

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-UTLSPDKDSA-M

Synonyms

ursocholic acid
7-epicholic acid
3α,7β,12α-trihydroxy-5β-cholan-24-oic acid

Databases

MetaCyc: CPD-12450

ChEBI: 137880

RefMet: Ursocholic acid

HMDB: HMDB00917

ChemSpider: 20171522

PubChem (CID): 20849089 122340

KEGG: C17644

Seed: cpd17760

MetaNetX: MNXM10417