Metabolomics Structure Database

 
MW REGNO: 37397
Common Name:Isobutyryl-L-carnitine
Systematic Name:3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate
RefMet Name:CAR 3:0;2Me
Synonyms: [PubChem Synonyms]
Exact Mass:
231.1471 (neutral)    Calculate m/z:
Formula:C11H21NO4
InChIKey:LRCNOZRCYBNMEP-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl carnitines [FA0707]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:10177002
LIPID MAPS ID:LMFA07070075
CHEBI ID:73017
HMDB ID:HMDB0000736
Chemspider ID:8352507
METLIN ID:5704
NP-MRD ID(NMR):NP0000271
Plant Metabolite Hub(Pmhub):MS000015241

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 239.74 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.43 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 5  
logP: -0.03  
Molar Refractivity: 58.93  
Fraction sp3 Carbons: 0.82  
sp3 Carbons: 9  

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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