Metabolomics Structure Database

 
MW REGNO: 2359
Common Name:14(15)-EpETE
Systematic Name:(+/-)-14(15)-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid
RefMet Name:14(15)-EpETE
Synonyms: [PubChem Synonyms]
Exact Mass:
318.2195 (neutral)    Calculate m/z:
Formula:C20H30O3
InChIKey:RGZIXZYRGZWDMI-QXBXTPPVSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Other Eicosanoids [FA0300]
Massbank MS spectra:View MS spectra
SMILES:CC/C=CCC1C(C/C=CC/C=CC/C=CCCCC(=O)O)O1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:16061088
LIPID MAPS ID:LMFA03000003
CHEBI ID:137269
HMDB ID:HMDB0010205
Chemspider ID:17220771
Plant Metabolite Hub(Pmhub):MS000014733

Calculated physicochemical properties (?):

Heavy Atoms: 23  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 13  
van der Waals Molecular volume: 355.37 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.83 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 5.78  
Molar Refractivity: 96.49  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 11  

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

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