3α,7α-dihydroxy-12-oxo-5β-cholan-24-oate

Chemical Formula:

C₂₄H₃₇O₅

Molecular Weight:

405.553 Daltons

Monoisotopic Mass:

406.2719243303 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/C24H38O5/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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

InChIKey:

MIHNUBCEFJLAGN-DMMBONCOSA-M

Synonyms

3α,7α-dihydroxy-12-oxo-5β-cholanate

Databases

MetaCyc: CPD-345

RefMet: 12-ketochenodeoxycholi 12-ketochenodeoxycholic acid

ChemSpider: 7827823

ChEBI: 11901

PubChem (CID): 9548900

KEGG: C01292

Seed: cpd00949

HMDB: HMDB00400

MetaNetX: MNXM2191