Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2762
Common Name:	14,15-Ep-11-HETrE
Systematic Name:	11-hydroxy-14,15-epoxy-5Z,8Z,12E-eicosatrienoic acid
RefMet Name:	14,15-Ep-11-HETrE
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.2301 (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:	C20H32O4
InChIKey:	WLMZMBKVRPUYIG-LTCHCNGXSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Epoxyeicosatrienoic acids [FA0308]
SMILES:	CCCCCC1C(/C=C/C(C/C=CC/C=CCCCC(=O)O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954058
LIPID MAPS ID:	LMFA03080008
CHEBI ID:	34137
HMDB ID:	HMDB0004693
KEGG ID:	C14813
Chemspider ID:	10128353
Plant Metabolite Hub(Pmhub):	MS000024005

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	366.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.06 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.26
Molar Refractivity:	98.49
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

Human Pathway links:

HMDB and KEGG 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