Metabolomics Structure Database

 
MW REGNO: 37415
Common Name:N-Acetyl-L-alanine
Systematic Name:(2S)-2-acetamidopropanoic acid
RefMet Name:N-Acetylalanine
Synonyms: [PubChem Synonyms]
Exact Mass:
131.0582 (neutral)    Calculate m/z:
Formula:C5H9NO3
InChIKey:KTHDTJVBEPMMGL-VKHMYHEASA-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:N-acyl-alpha amino acids [C0002402]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)N[C@@H](C)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:88064
CHEBI ID:40992
HMDB ID:HMDB0000766
Chemspider ID:79449
METLIN ID:5733
NP-MRD ID(NMR):NP0000354

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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