7-α,12-α-dihydroxy-3-oxochol-4-enoate

Chemical Formula:

C₂₄H₃₅O₅

Molecular Weight:

403.537 Daltons

Monoisotopic Mass:

404.2562742661 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(C(O)CC1(=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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey:

ZZUMXQCSMJCDDC-DFQOQHGMSA-M

Databases

MetaCyc: CPD-7273

HMDB: HMDB00447

ChemSpider: 20171398

ChEBI: 58803

PubChem (CID): 20848972

KEGG: C15568

Seed: cpd11234

MetaNetX: MNXM3885