Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:39 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055622
Metabolite Identification
Common Name7-oxo-glycodeoxycholic acid
Description7-oxoglycodeoxycholate 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 7-oxoglycodeoxycholate.
Structure
Synonyms
ValueSource
7-KetoglycodeoxycholateChEBI
7-oxo-GlycodeoxycholateChEBI
N-(3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oyl)glycinateChEBI
7-Ketoglycodeoxycholic acidGenerator
7-oxo-Glycodeoxycholic acidGenerator
N-(3a,12a-Dihydroxy-7-oxo-5b-cholan-24-oyl)glycinateGenerator
N-(3a,12a-Dihydroxy-7-oxo-5b-cholan-24-oyl)glycinic acidGenerator
N-(3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oyl)glycinic acidGenerator
N-(3Α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)glycinateGenerator
N-(3Α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)glycinic acidGenerator
7-Oxoglycodeoxycholic acidGenerator
Molecular FormulaC26H40NO6
Average Mass462.608
Monoisotopic Mass462.286111592
IUPAC Name(4R)-N-(carboxymethyl)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate
Traditional Name(4R)-N-(carboxymethyl)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC([O-])=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
InChI Identifier
InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
InChI KeyLSIUQFINAGKPOI-OOHCVHQXSA-M