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CHEBI:68947 - 13-oxo-9Z,11E-ODE

Default Structure
ChEBI IDCHEBI:68947
ChEBI Name13-oxo-9Z,11E-ODE
Stars
ASCII Name13-oxo-9Z,11E-ODE
DefinitionAn oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha.
Secondary ChEBI IDCHEBI:34155
Last Modified13 March 2017
DownloadsMolfile
FormulaC18H30O3
Net Charge0
Average Mass294.435
Monoisotopic Mass294.21949
SMILESCCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
InChIKeyJHXAZBBVQSRKJR-BSZOFBHHSA-N
Species of MetaboliteComponentSourceComments
Carthamus oxyacantha (ncbitaxon:122010) aerial part (BTO:0001658) PubMed (22060189) Crude ethanolic extract of aerial parts
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
13-oxo-9Z,11E-ODE (CHEBI:68947) has functional parent 13-HODE (CHEBI:72639)
13-oxo-9Z,11E-ODE (CHEBI:68947) has role metabolite (CHEBI:25212)
13-oxo-9Z,11E-ODE (CHEBI:68947) has role mouse metabolite (CHEBI:75771)
13-oxo-9Z,11E-ODE (CHEBI:68947) is a 13-oxo-9,11-octadecadienoic acid (CHEBI:136531)
13-oxo-9Z,11E-ODE (CHEBI:68947) is conjugate acid of 13-oxo-9Z,11E-ODE(1−) (CHEBI:90781)
Incoming Relation(s)
13-oxo-9Z,11E-ODE(1−) (CHEBI:90781) is conjugate base of 13-oxo-9Z,11E-ODE (CHEBI:68947)
IUPAC Name 
(9Z,11E)-13-oxooctadeca-9,11-dienoic acid
Synonyms  Source
13-keto-9Z,11E-octadecadienoic acidLIPID MAPS
13-ketoODEChEBI
13-KODEKEGG COMPOUND
13-oxoODEChEBI
13-Oxo-ODELIPID MAPS
13-OxoODEKEGG COMPOUND
Manual XrefsDatabases
C14765KEGG COMPOUND
HMDB0004668HMDB
LMFA02000016LIPID MAPS
Registry NumbersSources
Reaxys:5337674Reaxys
CAS:54739-30-9ChemIDplus