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CHEBI:91272 - 13-HPODE

ChEBI IDCHEBI:91272
ChEBI Name13-HPODE
Stars
DefinitionAn HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13.
Last Modified20 March 2017
SubmitterSteve
DownloadsMolfile
FormulaC18H32O4
Net Charge0
Average Mass312.450
Monoisotopic Mass312.23006
SMILESCCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+
InChIKeyJDSRHVWSAMTSSN-BSZOFBHHSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (10542053)
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)
13-HPODE (CHEBI:91272) has role human xenobiotic metabolite (CHEBI:76967)
13-HPODE (CHEBI:91272) is a HPODE (CHEBI:36329)
13-HPODE (CHEBI:91272) is conjugate acid of 13-HPODE(1−) (CHEBI:90823)
Incoming Relation(s)
(13R)-HPODE (CHEBI:39573) is a 13-HPODE (CHEBI:91272)
13(S)-HPODE (CHEBI:15655) is a 13-HPODE (CHEBI:91272)
13-HPODE(1−) (CHEBI:90823) is conjugate base of 13-HPODE (CHEBI:91272)
IUPAC Name 
(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid
Synonyms  Source
13-hydroperoxy-(9Z,11E)-octadecadienoic acidChEBI
13-Hydroperoxy-9,11-octadecadienoic acidChemIDplus
13-HpodChemIDplus
13-Hydroperoxyoctadeca-cis-9,trans-11-dienoic acidChemIDplus
Registry NumbersSources
Reaxys:2334490Reaxys
CAS:23017-93-8ChemIDplus
Citations