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:
Synonyms
- 12α-hydroxy-3-oxo-5β-cholan-24-oate
Databases
MetaCyc:
CPD-18798
PubChem (CID):
91828305
ChEBI:
87734
HMDB:
HMDB62742
MetaNetX:
MNXM29311