Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4678
Common Name:	11(12)-EpETrE-EA
Systematic Name:	N-((+/-)-11(12)-epoxy-5Z,8Z,14Z-eicosatrienoyl)-ethanolamine
RefMet Name:	11(12)-EpETrE-EA
Synonyms:	[PubChem Synonyms]
Exact Mass:	363.2773 (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:	C22H37NO3
InChIKey:	TYRRSRADDAROSO-KROJNAHFSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl ethanolamines (endocannabinoids) [FA0804]
SMILES:	CCCCC/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)NCCO)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061183
LIPID MAPS ID:	LMFA08040034
CHEBI ID:	136990
HMDB ID:	HMDB0013652
Chemspider ID:	17220862
Plant Metabolite Hub(Pmhub):	MS000003073

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	403.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	61.86 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	5.59
Molar Refractivity:	110.02
Fraction sp3 Carbons:	0.68
sp3 Carbons:	15

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