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CHEBI:36252 - glycochenodeoxycholate

ChEBI IDCHEBI:36252
ChEBI Nameglycochenodeoxycholate
Stars
DefinitionA N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid.
Secondary ChEBI IDsCHEBI:58664, CHEBI:59452
Last Modified22 January 2016
SubmitterKirill Degtyarenko, rafalcan
DownloadsMolfile
FormulaC26H42NO5
Net Charge-1
Average Mass448.624
Monoisotopic Mass448.30685
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
InChIInChI=1S/C26H43NO5/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)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKeyGHCZAUBVMUEKKP-GYPHWSFCSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
glycochenodeoxycholate (CHEBI:36252) has role human metabolite (CHEBI:77746)
glycochenodeoxycholate (CHEBI:36252) is a N-acylglycinate (CHEBI:57670)
glycochenodeoxycholate (CHEBI:36252) is a cholanic acid conjugate anion (CHEBI:131879)
glycochenodeoxycholate (CHEBI:36252) is conjugate base of glycochenodeoxycholic acid (CHEBI:36274)
Incoming Relation(s)
glycochenodeoxycholate 3-sulfate(2−) (CHEBI:234533) has functional parent glycochenodeoxycholate (CHEBI:36252)
sodium glycochenodeoxycholate (CHEBI:87818) has part glycochenodeoxycholate (CHEBI:36252)
glycochenodeoxycholic acid (CHEBI:36274) is conjugate acid of glycochenodeoxycholate (CHEBI:36252)
IUPAC Name 
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)glycinate
UniProt Name  Source
glycochenodeoxycholateUniProt
Registry NumbersSources
Reaxys:3730023Reaxys