12-α-hydroxy-3 oxochola-4,6-dienoate

Chemical Formula:

C₂₄H₃₃O₄

Molecular Weight:

385.522 Daltons

Monoisotopic Mass:

386.2457095798 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(C=CC1(=CC(=O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC([O-])=O

InChI:

1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey:

DJVAMCYXFUWMLS-QUPGBHKMSA-M

Synonyms

3-dehydro-Δ4,6-deoxycholate

Databases

MetaCyc: CPD-7274

RefMet: 12alpha-Hydroxy-3-oxochola-4,6-dien-24-oi 12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid

ChemSpider: 20171374

ChEBI: 58804

PubChem (CID): 20848947

KEGG: C15569

Seed: cpd11235

MetaNetX: MNXM4249