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CHEBI:87818 - sodium glycochenodeoxycholate

ChEBI IDCHEBI:87818
ChEBI Namesodium glycochenodeoxycholate
Stars
DefinitionA bile acid salt that is the sodium salt of glycochenodeoxycholic acid.
Last Modified6 April 2016
Submittermwilliams
DownloadsMolfile
FormulaC26H42NO5.Na
Net Charge0
Average Mass471.614
Monoisotopic Mass471.29607
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)[O-])[C@]1([H])[C@H](O)C2.[Na+]
InChIInChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
InChIKeyAAYACJGHNRIFCT-YRJJIGPTSA-M
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
- PubMed (23078175)
- MetaboLights (MTBLS19)
- MetaboLights (MTBLS124)
- PubMed (25502724)
- MetaboLights (MTBLS93)
- MetaboLights (MTBLS90)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
sodium glycochenodeoxycholate (CHEBI:87818) has part glycochenodeoxycholate (CHEBI:36252)
sodium glycochenodeoxycholate (CHEBI:87818) has role human metabolite (CHEBI:77746)
sodium glycochenodeoxycholate (CHEBI:87818) is a bile acid salt (CHEBI:36277)
sodium glycochenodeoxycholate (CHEBI:87818) is a organic sodium salt (CHEBI:38700)
IUPAC Names 
sodium [(3α,7α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]acetate
sodium N-(3α,7α-dihydroxy-5β-cholan-24-oyl)glycinate
Synonyms  Source
Sodium glycylchenodeoxycholateChemIDplus
NSC 681056ChemIDplus
glycochenodeoxycholic acid sodium saltChEBI
Manual XrefsDatabases
Glycochenodeoxycholic_acidWikipedia
DB02123DrugBank
Registry NumbersSources
Reaxys:3847290Reaxys
CAS:16564-43-5ChemIDplus
Citations