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CHEBI:34506 - pinellic acid

Default Structure
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:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
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.
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)
Incoming Relation(s)
pinellate (CHEBI:747176) is conjugate base of pinellic acid (CHEBI:34506)
IUPAC Name 
(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
Synonyms  Source
(10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acidKEGG COMPOUND
9,12,13-TriHOMEKEGG COMPOUND
9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acidKEGG COMPOUND
9S,12S,13S-trihydroxy-10E-octadecenoic acidLIPID MAPS
Manual XrefsDatabases
C14833KEGG COMPOUND
HMDB0004708HMDB
LMFA02000014LIPID MAPS
Registry NumbersSources
Reaxys:4317723Reaxys
CAS:97134-11-7Reaxys
Citations