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CHEBI:169095 - methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate

ChEBI IDCHEBI:169095
ChEBI Namemethyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H34O8
Net Charge0
Average Mass414.495
Monoisotopic Mass414.22537
SMILESCCCCC/C=C/C=C/C1CC(C2CC(C(CCCC(=O)OC)OO)OO2)OO1
InChIInChI=1S/C21H34O8/c1-3-4-5-6-7-8-9-11-16-14-18(27-26-16)20-15-19(28-29-20)17(25-23)12-10-13-21(22)24-2/h7-9,11,16-20,23H,3-6,10,12-15H2,1-2H3/b8-7+,11-9+
InChIKeyOBEKWAFMLDTVLC-MFDVASPDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate (CHEBI:169095) is a fatty acid methyl ester (CHEBI:4986)
IUPAC Name 
methyl 5-hydroperoxy-5-[5-[5-[(1E,3E)-nona-1,3-dienyl]dioxolan-3-yl]dioxolan-3-yl]pentanoate
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