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CHEBI:84441 - 13(S)-HOTrE

ChEBI IDCHEBI:84441
ChEBI Name13(S)-HOTrE
Stars
ASCII Name13(S)-HOTrE
DefinitionThe (13S)-stereoisomer of HOTrE.
Secondary ChEBI IDCHEBI:80442
Last Modified14 January 2020
Submitternamrata
DownloadsMolfile
FormulaC18H30O3
Net Charge0
Average Mass294.435
Monoisotopic Mass294.21949
SMILESCC/C=C\C[C@H](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/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
InChIKeyKLLGGGQNRTVBSU-FQSPHKRJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS143)
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.
ChEBI Ontology
Outgoing Relation(s)
13(S)-HOTrE (CHEBI:84441) has role mouse metabolite (CHEBI:75771)
13(S)-HOTrE (CHEBI:84441) is a 13-HOTrE (CHEBI:72641)
13(S)-HOTrE (CHEBI:84441) is conjugate acid of 13(S)-HOTrE(1−) (CHEBI:90773)
Incoming Relation(s)
13(S)-HOTrE(1−) (CHEBI:90773) is conjugate base of 13(S)-HOTrE (CHEBI:84441)
IUPAC Name 
(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
Synonyms  Source
13(S)-HOTrEKEGG COMPOUND
(9Z,11E,15Z)-(13S)-13-hydroxyoctadeca-9,11,15-trienoic acidKEGG COMPOUND
Manual XrefsDatabases
C16316KEGG COMPOUND
T24PDBeChem
LMFA02000051LIPID MAPS
Registry NumbersSources
Reaxys:5336126Reaxys
Citations