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CHEBI:231158 - Cholylalanine

ChEBI IDCHEBI:231158
ChEBI NameCholylalanine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO6
Net Charge0
Average Mass479.658
Monoisotopic Mass479.32469
SMILESCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O
InChIInChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyAZWGEBXBDOIOHW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Cholylalanine (CHEBI:231158) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
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]propanoic acid
Manual XrefsDatabases
HMDB0242370HMDB