Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2757
Common Name:	(+/-)5,6-EpETrE
Systematic Name:	5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid
RefMet Name:	5,6-EpETrE
Synonyms:	5,6-EET [PubChem Synonyms]
Exact Mass:	320.2351 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H32O3
InChIKey:	VBQNSZQZRAGRIX-QNEBEIHSSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC/C=CC/C=CCC1C(CCCC(=O)O)O1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283202
LIPID MAPS ID:	LMFA03080002
CHEBI ID:	34450
HMDB ID:	HMDB0002190
KEGG ID:	C14768
Chemspider ID:	4446323
Plant Metabolite Hub(Pmhub):	MS000014730

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	358.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.83 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	6.00
Molar Refractivity:	96.58
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y