RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0074063
RefMet name	14,15-DiHETrE
Systematic name	14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:3;O2	View other entries in RefMet with this sum composition
Exact mass	338.245710 (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	C20H34O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2617 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H 2,1H3,(H,23,24)/b6-4-,9-7-,13-10-
InChIKey	SYAWGTIVOGUZMM-ILYOTBPNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCC(C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	HETrE
Distribution of 14,15-DiHETrE 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 14,15-DiHETrE
External Links
Pubchem CID	5283147
LIPID MAPS	LMFA03050010
ChEBI ID	63966
KEGG ID	C14775
HMDB ID	HMDB0002265
Chemspider ID	4446271
Spectral data for 14,15-DiHETrE standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 14,15-DiHETrE

Rxn ID	KEGG Reaction	Enzyme
R07108	14,15-EET + H2O <=> 14,15-DHET	14,15-EET hydrolase

Table of KEGG human pathways containing 14,15-DiHETrE

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	1