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CHEBI:219756 - Isobongkrekic acid

ChEBI IDCHEBI:219756
ChEBI NameIsobongkrekic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O5
Net Charge0
Average Mass456.623
Monoisotopic Mass456.28757
SMILESCO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(C)C
InChIInChI=1S/C28H40O5/c1-22(2)16-18-24(4)26(33-5)15-13-11-9-7-6-8-10-12-14-23(3)17-19-25(20-27(29)30)21-28(31)32/h7,9-13,16-20,23,26H,6,8,14-15,21H2,1-5H3,(H,29,30)(H,31,32)/b9-7+,12-10+,13-11-,19-17+,24-18-,25-20-/t23-,26+/m0/s1
InChIKeyGYDAWNYQSVBMMP-ZJDVEIHBSA-N
Species of MetaboliteComponentSourceComments
Burkholderia gladioli (ncbitaxon:28095) - DOI (10.1021/jo00255a046)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Isobongkrekic acid (CHEBI:219756) is a very long-chain fatty acid (CHEBI:27283)
IUPAC Name 
(E)-3-[(1E,3S,5E,9E,11Z,14R,15Z)-14-methoxy-3,15,18-trimethylnonadeca-1,5,9,11,15,17-hexaenyl]pent-2-enedioic acid
Manual XrefsDatabases
78438713ChemSpider