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CHEBI:231161 - Deoxycholyltryptophan

ChEBI IDCHEBI:231161
ChEBI NameDeoxycholyltryptophan
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H50N2O5
Net Charge0
Average Mass578.794
Monoisotopic Mass578.37197
SMILESCC(CCC(=O)NC(Cc1cnc2ccccc12)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C35H50N2O5/c1-20(8-13-32(40)37-30(33(41)42)16-21-19-36-29-7-5-4-6-24(21)29)26-11-12-27-25-10-9-22-17-23(38)14-15-34(22,2)28(25)18-31(39)35(26,27)3/h4-7,19-20,22-23,25-28,30-31,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)
InChIKeyLXYFNICVBDMTSH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Deoxycholyltryptophan (CHEBI:231161) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[4-(3,12-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-(1H-indol-3-yl)propanoic acid
Manual XrefsDatabases
HMDB0242417HMDB