EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:29746 - glycocholate

ChEBI IDCHEBI:29746
ChEBI Nameglycocholate
Stars
DefinitionA cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Secondary ChEBI IDsCHEBI:14345, CHEBI:24377, CHEBI:58235
Last Modified26 August 2016
SubmitterKirill Degtyarenko
DownloadsMolfile

FormulaC26H42NO6
Net Charge-1
Average Mass464.623
Monoisotopic Mass464.30176
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKeyRFDAIACWWDREDC-FRVQLJSFSA-M

Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification

ChEBI Ontology
IUPAC Name 
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)glycinate
UniProt Name  Source
glycocholateUniProt
Manual XrefsDatabases
C01921KEGG COMPOUND
DB02691DrugBank
Registry NumbersSources
Reaxys:3739464Reaxys