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CHEBI:230097 - Chenodeoxycholylalanine

Default Structure
ChEBI IDCHEBI:230097
ChEBI NameChenodeoxycholylalanine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO5
Net Charge0
Average Mass463.659
Monoisotopic Mass463.32977
SMILESCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O
InChIInChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyHHGKPVQSNIVPPF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Chenodeoxycholylalanine (CHEBI:230097) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
2-[4-(3,7-dihydroxy-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
HMDB0242390HMDB