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CHEBI:34506 - pinellic acid

ChEBI IDCHEBI:34506
ChEBI Namepinellic acid
Stars
DefinitionA trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10.
Last Modified23 October 2015
DownloadsMolfile
FormulaC18H34O5
Net Charge0
Average Mass330.465
Monoisotopic Mass330.24062
SMILESCCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
InChIKeyMDIUMSLCYIJBQC-MVFSOIOZSA-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.
Applications:
adjuvant  Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
pinellic acid (CHEBI:34506) has functional parent 13(S)-HPODE (CHEBI:15655)
pinellic acid (CHEBI:34506) has role adjuvant (CHEBI:60809)
pinellic acid (CHEBI:34506) has role anti-inflammatory agent (CHEBI:67079)
pinellic acid (CHEBI:34506) is a TriHOME (CHEBI:73765)
IUPAC Name 
(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
Synonyms  Source
9,12,13-TriHOMEKEGG COMPOUND
9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acidKEGG COMPOUND
(10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acidKEGG COMPOUND
9S,12S,13S-trihydroxy-10E-octadecenoic acidLIPID MAPS
Manual XrefsDatabases
C14833KEGG COMPOUND
LMFA02000014LIPID MAPS
HMDB0004708HMDB
Registry NumbersSources
Reaxys:4317723Reaxys
CAS:97134-11-7Reaxys
Citations