Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38542
Common Name:	11,12-Epoxyeicosatrienoic acid
Systematic Name:	(5E,8E)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
Synonyms:	[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:	DXOYQVHGIODESM-ATELOPIESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hepoxilins [FA0309]
SMILES:	CCCCC/C=C/CC1C(C/C=C/C/C=C/CCCC(=O)O)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5353269
LIPID MAPS ID:	LMFA03090011
HMDB ID:	HMDB0004673
KEGG ID:	C14770
Chemspider ID:	4510033
METLIN ID:	7069
Plant Metabolite Hub(Pmhub):	MS000001043

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

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