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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-10 23:33:33 UTC
Update Date2024-04-30 20:56:34 UTC
Metabolite IDMMDBc0057226
Metabolite Identification
Common NameCholylaspartic acid
Description
Structure
Synonyms
ValueSource
2-[(1-Hydroxy-4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentylidene)amino]butanedioateGenerator
CholylaspartateGenerator
Asp-ChoHMDB
Asp-CAHMDB
Aspartocholic acidHMDB
AspartocholateHMDB
Molecular FormulaC28H45NO8
Average Mass523.667
Monoisotopic Mass523.314517413
IUPAC Name2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid
Traditional Name2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)NC(CC(O)=O)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChI Identifier
InChI=1S/C28H45NO8/c1-14(4-7-23(33)29-20(26(36)37)13-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(30)10-15(27)11-21(25)31/h14-22,25,30-32H,4-13H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)
InChI KeyVMFFESMCXOCOIZ-UHFFFAOYSA-N