Metabolomics Structure Database

 
MW REGNO: 38890
Common Name:Arachidyl carnitine
Systematic Name:3-(icosanoyloxy)-4-(trimethylazaniumyl)butanoate
RefMet Name:CAR 20:0
Synonyms: [PubChem Synonyms]
Exact Mass:
455.3975 (neutral)    Calculate m/z:
Formula:C27H53NO4
InChIKey:SVJLJQBGUITFLI-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl carnitines [FA0707]
MoNA MS spectra:View MS spectra
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:53477833
LIPID MAPS ID:LMFA07070052
CHEBI ID:137651
HMDB ID:HMDB0006460

Calculated physicochemical properties (?):

Heavy Atoms: 32  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 24  
van der Waals Molecular volume: 516.54 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.43 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 5  
logP: 6.36  
Molar Refractivity: 132.87  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 25  

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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