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CHEBI:90995 - 12(S)-HETrE

ChEBI IDCHEBI:90995
ChEBI Name12(S)-HETrE
Stars
ASCII Name12(S)-HETrE
DefinitionA HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton.
Last Modified21 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC20H34O3
Net Charge0
Average Mass322.489
Monoisotopic Mass322.25079
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1
InChIKeyYYIXZLMPKIFFGQ-ONNNWOQGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (22984144)
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:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
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)
12(S)-HETrE (CHEBI:90995) has functional parent all-cis-icosa-8,11,14-trienoic acid (CHEBI:53486)
12(S)-HETrE (CHEBI:90995) has role human xenobiotic metabolite (CHEBI:76967)
12(S)-HETrE (CHEBI:90995) is a HETrE (CHEBI:72793)
12(S)-HETrE (CHEBI:90995) is conjugate acid of 12(S)-HETrE(1−) (CHEBI:90771)
Incoming Relation(s)
12(S)-HETrE(1−) (CHEBI:90771) is conjugate base of 12(S)-HETrE (CHEBI:90995)
IUPAC Name 
(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid
Synonyms  Source
(12S)-hydroxy-(8Z,10E,14Z)-icosatrienoic acidChEBI
12S-HETrEChEBI
(12S)-hydroxy-(8Z,10E,14Z)-eicosatrienoic acidChEBI
Citations