RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0150819
RefMet name	11,12-DiHETrE
Systematic name	11,12-dihydroxy-5Z,8Z,14Z-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	2616 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3, (H,23,24)/b8-6-,12-9-,13-10-
InChIKey	LRPPQRCHCPFBPE-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)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 11,12-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 11,12-DiHETrE
External Links
Pubchem CID	5283146
LIPID MAPS	LMFA03050008
ChEBI ID	63969
KEGG ID	C14774
HMDB ID	HMDB0002314
Chemspider ID	4446270
Spectral data for 11,12-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 11,12-DiHETrE

Rxn ID	KEGG Reaction	Enzyme
R07109	11,12-EET + H2O <=> 11,12-DHET	11,12-EET hydrolase

Table of KEGG human pathways containing 11,12-DiHETrE

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