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CHEBI:63977 - 12S-HHTrE

ChEBI IDCHEBI:63977
ChEBI Name12S-HHTrE
Stars
ASCII Name12S-HHTrE
DefinitionA trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent.
Last Modified18 January 2016
Submittermwilliams
DownloadsMolfile
FormulaC17H28O3
Net Charge0
Average Mass280.408
Monoisotopic Mass280.20384
SMILESCCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKeyKUKJHGXXZWHSBG-WBGSEQOASA-N
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 Role:
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)
12S-HHTrE (CHEBI:63977) is a 12-HHTrE (CHEBI:72783)
12S-HHTrE (CHEBI:63977) is conjugate acid of 12(S)-HHTrE(1−) (CHEBI:90694)
Incoming Relation(s)
12(S)-HHTrE(1−) (CHEBI:90694) is conjugate base of 12S-HHTrE (CHEBI:63977)
IUPAC Name 
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
Synonyms  Source
12S-HHTSUBMITTER
12-HHTrELIPID MAPS
12S-hydroxy-5Z,8E,10E-heptadecatrienoic acidLIPID MAPS
Manual XrefsDatabases
LMFA03050002LIPID MAPS
Registry NumbersSources
Reaxys:8340574Reaxys