RefMet Compound Details

MW structure	2366 (View MW Metabolite Database details)
RefMet name	5S-HETE di-endoperoxide
Systematic name	5S,15S-dihydroxy-9S,11R,8S,12S-diperoxy-6E,13E-eicosadienoic acid
SMILES	CCCCC[C@@H](CC[C@H]1[C@H]2C[C@@H]([C@H](/C=C/[C@H](CCCC(=O)O)O)OO1)OO2)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	402.225371 (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	C20H34O8	View other entries in RefMet with this formula
InChI	InChI=1S/C20H34O8/c1-2-3-4-6-14(21)9-11-16-18-13-19(28-27-18)17(26-25-16)12-10-15(22)7-5-8-20(23)24/h10,12,14-19,21-22H,2-9,11,13H 2,1H3,(H,23,24)/b12-10+/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKey	DOXGUXRZAOCYPM-IPIAXWAYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Other Eicosanoids
Pubchem CID	52921873
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)