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CHEBI:82982 - glycodeoxycholate

Default Structure
ChEBI IDCHEBI:82982
ChEBI Nameglycodeoxycholate
Stars
DefinitionA N-acylglycinate that is the conjugate base of glycodeoxycholic acid.
Last Modified3 May 2016
Submitternamrata
DownloadsMolfile
FormulaC26H42NO5
Net Charge-1
Average Mass448.624
Monoisotopic Mass448.30685
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCC(=O)[O-])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChIKeyWVULKSPCQVQLCU-BUXLTGKBSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (21886157)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
glycodeoxycholate (CHEBI:82982) has role human metabolite (CHEBI:77746)
glycodeoxycholate (CHEBI:82982) is a N-acylglycinate (CHEBI:57670)
glycodeoxycholate (CHEBI:82982) is conjugate base of glycodeoxycholic acid (CHEBI:27471)
Incoming Relation(s)
sodium glycodeoxycholate (CHEBI:87819) has part glycodeoxycholate (CHEBI:82982)
glycodeoxycholic acid (CHEBI:27471) is conjugate acid of glycodeoxycholate (CHEBI:82982)
IUPAC Name 
{[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino}acetate
UniProt Name  Source
glycodeoxycholateUniProt