Metabolomics Structure Database

 
MW REGNO: 67666
Common Name:Methyl 4-aminobutanoate
Systematic Name:methyl 4-aminobutanoate
RefMet Name:Methyl 4-aminobutanoate
Synonyms:GABA methyl ester; Methyl 4-aminobutyrate; Methyl gamma-aminobutyrate; 4-Aminobutyric acid methyl ester; BRN 0635882 [PubChem Synonyms]
Exact Mass:
117.0790 (neutral)    Calculate m/z:
Formula:C5H11NO2
InChIKey:KVQGGLZHHFGHPU-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Gamma amino acids and derivatives [C0001880]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:COC(=O)CCCN
Studies:Available studies (via RefMet name)

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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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