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CHEBI:138394 - 7-oxoglycodeoxycholic acid

ChEBI IDCHEBI:138394
ChEBI Name7-oxoglycodeoxycholic acid
Stars
DefinitionA bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7.
Last Modified7 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC26H41NO6
Net Charge0
Average Mass463.615
Monoisotopic Mass463.29339
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)/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
InChIKeyLSIUQFINAGKPOI-OOHCVHQXSA-N
ChEBI Ontology
Outgoing Relation(s)
7-oxoglycodeoxycholic acid (CHEBI:138394) has functional parent glycodeoxycholic acid (CHEBI:27471)
7-oxoglycodeoxycholic acid (CHEBI:138394) is a 12α-hydroxy steroid (CHEBI:36846)
7-oxoglycodeoxycholic acid (CHEBI:138394) is a 3α-hydroxy steroid (CHEBI:36835)
7-oxoglycodeoxycholic acid (CHEBI:138394) is a 7-oxo steroid (CHEBI:47789)
7-oxoglycodeoxycholic acid (CHEBI:138394) is a bile acid glycine conjugate (CHEBI:36255)
7-oxoglycodeoxycholic acid (CHEBI:138394) is conjugate acid of 7-oxoglycodeoxycholate (CHEBI:137824)
Incoming Relation(s)
7-oxoglycodeoxycholate (CHEBI:137824) is conjugate base of 7-oxoglycodeoxycholic acid (CHEBI:138394)
IUPAC Name 
N-[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]glycine
Synonyms  Source
7-ketoglycodeoxycholic acidChEBI
N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)glycineChEBI
7-ketodeoxycholic acid-glycine conjugateChEBI
7-oxodeoxycholic acid-glycine conjugateChEBI
{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}acetic acidChEBI
Registry NumbersSources
Reaxys:5836788Reaxys
Citations