Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:14:04 UTC
Update Date2022-08-12 20:09:33 UTC
Metabolite IDMMDBc0056042
Metabolite Identification
Common Nameisochenodeoxycholic acid
DescriptionIsochenodeoxycholate belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Isochenodeoxycholate.
Structure
Synonyms
ValueSource
(3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-OateChEBI
(3b,5b,7a)-3,7-Dihydroxycholan-24-OateGenerator
(3b,5b,7a)-3,7-Dihydroxycholan-24-Oic acidGenerator
(3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-Oic acidGenerator
(3Β,5β,7α)-3,7-dihydroxycholan-24-OateGenerator
(3Β,5β,7α)-3,7-dihydroxycholan-24-Oic acidGenerator
Isochenodeoxycholic acidGenerator
Molecular FormulaC24H39O4
Average Mass391.573
Monoisotopic Mass391.285383316
IUPAC Name(4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate
Traditional Name(4R)-4-[(1S,2S,5S,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-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)C[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChI Identifier
InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChI KeyRUDATBOHQWOJDD-JGFDLHJZSA-M