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CHEBI:231233 - Deoxycholylcysteine

ChEBI IDCHEBI:231233
ChEBI NameDeoxycholylcysteine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO5S
Net Charge0
Average Mass495.726
Monoisotopic Mass495.30184
SMILESCC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C27H45NO5S/c1-15(4-9-24(31)28-22(14-34)25(32)33)19-7-8-20-18-6-5-16-12-17(29)10-11-26(16,2)21(18)13-23(30)27(19,20)3/h15-23,29-30,34H,4-14H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyCBETXCRGHYBMPS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
Deoxycholylcysteine (CHEBI:231233) 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-sulanylpropanoic acid
Manual XrefsDatabases
HMDB0242415HMDB