12-α-hydroxy-3 oxochol-4-enoate

Chemical Formula:

C₂₄H₃₅O₄

Molecular Weight:

387.538 Daltons

Monoisotopic Mass:

388.261359644 Daltons

SMILES:

CC(CCC(=O)[O-])[CH]3(CC[CH]4([CH]2(CCC1(=CC(=O)CCC(C)1[CH]2CC(O)C(C)34))))

InChI:

1S/C24H36O4/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/h12,14,17-21,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey:

BGHDKUPKUZDVRW-QUPGBHKMSA-M

Synonyms

3-dehydro-Δ4-deoxycholate
3-dehydro-deoxychol-4-enoate

Databases

MetaCyc: CPD-20995

PubChem (CID): 134820025