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CHEBI:231179 - Cholylasparagine

ChEBI IDCHEBI:231179
ChEBI NameCholylasparagine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46N2O7
Net Charge0
Average Mass522.683
Monoisotopic Mass522.33050
SMILESCC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(12-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1-3H3,(H2,29,34)(H,30,35)(H,36,37)
InChIKeyHKYRAGBVPCSLII-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Cholylasparagine (CHEBI:231179) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
4-amino-4-oxo-2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]butanoic acid
Manual XrefsDatabases
HMDB0242378HMDB