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CHEBI:91293 - 14-oxo-DoHE

ChEBI IDCHEBI:91293
ChEBI Name14-oxo-DoHE
Stars
DefinitionAn oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14.
Last Modified15 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC22H30O3
Net Charge0
Average Mass342.479
Monoisotopic Mass342.21949
SMILESCC/C=C\C/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
InChIKeyCTOFGDVNVOUNPL-BGKMTWLOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (25586183)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
14-oxo-DoHE (CHEBI:91293) has role human xenobiotic metabolite (CHEBI:76967)
14-oxo-DoHE (CHEBI:91293) is a enone (CHEBI:51689)
14-oxo-DoHE (CHEBI:91293) is a oxodocosahexaenoic acid (CHEBI:134542)
14-oxo-DoHE (CHEBI:91293) is conjugate acid of 14-oxo-DoHE(1−) (CHEBI:90867)
Incoming Relation(s)
14-oxo-DoHE(1−) (CHEBI:90867) is conjugate base of 14-oxo-DoHE (CHEBI:91293)
IUPAC Name 
(4Z,7Z,10Z,12E,16Z,19Z)-14-oxodocosa-4,7,10,12,16,19-hexaenoic acid
Registry NumbersSources
Reaxys:27937079Reaxys
Citations