Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:58 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055636
Metabolite Identification
Common Name7alpha-hydroxy-3-oxochol-4-en-24-oic acid
Description7alpha-hydroxy-3-oxochol-4-en-24-oate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 7alpha-hydroxy-3-oxochol-4-en-24-oate.
Structure
Synonyms
ValueSource
7a-Hydroxy-3-oxochol-4-en-24-OateGenerator
7a-Hydroxy-3-oxochol-4-en-24-Oic acidGenerator
7alpha-Hydroxy-3-oxochol-4-en-24-Oic acidGenerator
7Α-hydroxy-3-oxochol-4-en-24-OateGenerator
7Α-hydroxy-3-oxochol-4-en-24-Oic acidGenerator
Molecular FormulaC24H35O4
Average Mass387.541
Monoisotopic Mass387.254083187
IUPAC Name(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoate
Traditional Name(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChI Identifier
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChI KeyCFLVYJJIZHNITM-NLXMLWGDSA-M