Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:42 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055624
Metabolite Identification
Common Name7-oxoglycolithocholic acid
Description7-oxoglycolithocholate 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 7-oxoglycolithocholate.
Structure
Synonyms
ValueSource
N-(3alpha-Hydroxy-7-oxo-5beta-cholan-24-oyl)glycinateChEBI
N-(3a-Hydroxy-7-oxo-5b-cholan-24-oyl)glycinateGenerator
N-(3a-Hydroxy-7-oxo-5b-cholan-24-oyl)glycinic acidGenerator
N-(3alpha-Hydroxy-7-oxo-5beta-cholan-24-oyl)glycinic acidGenerator
N-(3Α-hydroxy-7-oxo-5β-cholan-24-oyl)glycinateGenerator
N-(3Α-hydroxy-7-oxo-5β-cholan-24-oyl)glycinic acidGenerator
7-Oxoglycolithocholic acidGenerator
Molecular FormulaC26H40NO5
Average Mass446.609
Monoisotopic Mass446.291196972
IUPAC Name(4R)-N-(carboxymethyl)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-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)-5-hydroxy-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])CC[C@]12C
InChI Identifier
InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1
InChI KeyMOZIKWXTNVWDAB-JPNWVCBHSA-M