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

Chemical Formula:

C₂₄H₃₇O₅

Molecular Weight:

405.553 Daltons

Monoisotopic Mass:

406.2719243303 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(C(=O)C[CH]1(CC(O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-]

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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

InChIKey:

RHCPKKNRWFXMAT-RRWYKFPJSA-M

Synonyms

3α,12α-dihydroxy-7-oxo-5β-cholanate

Databases

MetaCyc: CHOLANATE2

RefMet: 7-Ketodeoxycholic acid

ChemSpider: 7827713

ChEBI: 11893

PubChem (CID): 9548790

KEGG: C04643

Seed: cpd02829

HMDB: HMDB00391

MetaNetX: MNXM3493