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CHEBI:231030 - Cholylthreonine

ChEBI IDCHEBI:231030
ChEBI NameCholylthreonine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO7
Net Charge0
Average Mass509.684
Monoisotopic Mass509.33525
SMILESCC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O
InChIInChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22(33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1-4H3,(H,29,34)(H,35,36)
InChIKeyWRLSMXLTDIMCNI-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Cholylthreonine (CHEBI:231030) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
3-hydroxy-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
HMDB0242443HMDB