Metabolomics Structure Database

 
MW REGNO: 4113
Common Name:Ethyl tetradecanoate
Systematic Name:ethyl tetradecanoate
RefMet Name:Ethyl tetradecanoate
Synonyms:WE(2:0/14:0) [PubChem Synonyms]
Exact Mass:
256.2402 (neutral)    Calculate m/z:
Formula:C16H32O2
InChIKey:MMKRHZKQPFCLLS-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Wax monoesters [FA0701]
Massbank MS spectra:View MS spectra
SMILES:CCCCCCCCCCCCCC(=O)OCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:31283
LIPID MAPS ID:LMFA07010468
CHEBI ID:84849
HMDB ID:HMDB0034153
Chemspider ID:29023
Natural Products Atlas ID:NP004793
EPA CompTox DB:DTXCID4027654
Plant Metabolite Hub(Pmhub):MS000001974

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 14  
van der Waals Molecular volume: 300.30 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.30 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 5.54  
Molar Refractivity: 78.20  
Fraction sp3 Carbons: 0.94  
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

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