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CHEBI:176835 - Lysine conjugated cholic acid

ChEBI IDCHEBI:176835
ChEBI NameLysine conjugated cholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H52N2O6
Net Charge0
Average Mass536.754
Monoisotopic Mass536.38254
SMILESCC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22(16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16,31H2,1-3H3,(H,32,36)(H,37,38)
InChIKeyFTOTVNJFGHCOCZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS2531)
ChEBI Ontology
Outgoing Relation(s)
Lysine conjugated cholic acid (CHEBI:176835) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
6-amino-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]hexanoic acid
Manual XrefsDatabases
14055394ChemSpider