Metabolomics Structure Database

MW REGNO: 42216
Common Name:Valerylcarnitine
Systematic Name:(3S)-3-(pentanoyloxy)-4-(trimethylazaniumyl)butanoate
RefMet Name:CAR 5:0
Synonyms: [PubChem Synonyms]
Exact Mass:
245.1627 (neutral)    Calculate m/z:
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl carnitines [FA0707]
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 9  
van der Waals Molecular volume: 257.04 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.43 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 5  
logP: 0.51  
Molar Refractivity: 63.62  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 10  


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