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CHEBI:137824 - 7-oxoglycodeoxycholate

ChEBI IDCHEBI:137824
ChEBI Name7-oxoglycodeoxycholate
Stars
DefinitionA cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified7 September 2017
Submitternhn
DownloadsMolfile
FormulaC26H40NO6
Net Charge-1
Average Mass462.607
Monoisotopic Mass462.28611
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(=O)[O-])[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H41NO6/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/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
InChIKeyLSIUQFINAGKPOI-OOHCVHQXSA-M
ChEBI Ontology
Outgoing Relation(s)
7-oxoglycodeoxycholate (CHEBI:137824) is a N-acylglycinate (CHEBI:57670)
7-oxoglycodeoxycholate (CHEBI:137824) is a cholanic acid conjugate anion (CHEBI:131879)
7-oxoglycodeoxycholate (CHEBI:137824) is conjugate base of 7-oxoglycodeoxycholic acid (CHEBI:138394)
Incoming Relation(s)
7-oxoglycodeoxycholic acid (CHEBI:138394) is conjugate acid of 7-oxoglycodeoxycholate (CHEBI:137824)
IUPAC Name 
{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}acetate
Synonyms  Source
N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)glycinateSUBMITTER
7-ketoglycodeoxycholateChEBI
UniProt Name  Source
7-oxo-glycodeoxycholateUniProt
Citations