RefMet Compound Details

MW structure	2620 (View MW Metabolite Database details)
RefMet name	Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
Systematic name	methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate
SMILES	CCCCCC(/C=C/C(C1CC(/C=C/C=C/CCCC(=O)OC)OO1)OO)OO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	414.225370 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H34O8	View other entries in RefMet with this formula
InChI	InChI=1S/C21H34O8/c1-3-4-8-11-17(26-23)14-15-19(27-24)20-16-18(28-29-20)12-9-6-5-7-10-13-21(22)25-2/h5-6,9,12,14-15,17-20,23-24H,3 -4,7-8,10-11,13,16H2,1-2H3/b6-5+,12-9+,15-14+
InChIKey	PHFOFPDSQPMIQP-XUZYXDFQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	HETrE
Pubchem CID	5283150
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)