RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139543
RefMet name	11,12-DiHETrE-EA
Systematic name	N-((+/-)-11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoyl)-ethanolamine
Synonyms	PubChem Synonyms
Sum Composition	NAE 20:3;O2	View other entries in RefMet with this sum composition
Exact mass	381.287909 (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	C22H39NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	4680 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H39NO4/c1-2-3-4-5-9-12-15-20(25)21(26)16-13-10-7-6-8-11-14-17-22(27)23-18-19-24/h6,8-10,12-13,20-21,24-26H,2-5,7,11,14 -19H2,1H3,(H,23,27)/b8-6-,12-9-,13-10-
InChIKey	WYSZRDPBSSHJLF-KROJNAHFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)NCCO)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty amides
Sub Class	NAE (N-acyl ethanolamines)
Distribution of 11,12-DiHETrE-EA 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 11,12-DiHETrE-EA
External Links
Pubchem CID	16061184
LIPID MAPS	LMFA08040036
ChEBI ID	165577
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)