RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152263
RefMet name	15S-HpEPE
Systematic name	15S-hydroperoxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:5;O2	View other entries in RefMet with this sum composition
Exact mass	334.214410 (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	C20H30O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2721 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H 3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+
InChIKey	FPMFSFWYWZLDKP-XWJJKCKWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	HEPE
Distribution of 15S-HpEPE in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 15S-HpEPE
External Links
Pubchem CID	5283196
LIPID MAPS	LMFA03070013
ChEBI ID	165266
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)