3 β-hydroxy-7,12-diketocholanate

Chemical Formula:

C₂₄H₃₅O₅

Molecular Weight:

403.537 Daltons

Monoisotopic Mass:

404.2562742661 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/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,22+,23+,24-/m1/s1

InChIKey:

MAFJMPFLJJCSTB-WZEKGQGHSA-M

Synonyms

3 β-hydroxy-7,12-diketocholanic acid

Databases

MetaCyc: CPD-13677

PubChem (CID): 122706120

Seed: cpd23989

MetaNetX: MNXM9928