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CHEBI:231223 - Chenodeoxycholylthreonine

ChEBI IDCHEBI:231223
ChEBI NameChenodeoxycholylthreonine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO6
Net Charge0
Average Mass493.685
Monoisotopic Mass493.34034
SMILESCC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O
InChIInChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)
InChIKeyFDLBWFQZCBIUPV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Chenodeoxycholylthreonine (CHEBI:231223) is a bile acid glycine conjugate (CHEBI:36255)
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]-3-hydroxybutanoic acid
Manual XrefsDatabases
HMDB0242444HMDB