3-dehydrodeoxycholate

Chemical Formula:

C₂₄H₃₇O₄

Molecular Weight:

389.554 Daltons

Monoisotopic Mass:

390.2770097082 Daltons

SMILES:

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

InChI:

1S/C24H38O4/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/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey:

WMUMZOAFCDOTRW-OVEHVULHSA-M

Synonyms

12α-hydroxy-3-oxo-5β-cholan-24-oate

Databases

MetaCyc: CPD-18798

PubChem (CID): 91828305

ChEBI: 87734

HMDB: HMDB62742

MetaNetX: MNXM29311