Metabolomics Structure Database

 
MW REGNO: 37286
Common Name:N-Acetyl-L-phenylalanine
Systematic Name:(2S)-2-acetamido-3-phenylpropanoic acid
RefMet Name:N-Acetylphenylalanine
Synonyms: [PubChem Synonyms]
Exact Mass:
207.0895 (neutral)    Calculate m/z:
Formula:C11H13NO3
InChIKey:CBQJSKKFNMDLON-JTQLQIEISA-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:Phenylalanine and derivatives [C0004321]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)N[C@@H](Cc1ccccc1)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:74839
CHEBI ID:16259
HMDB ID:HMDB0000512
KEGG ID:C03519
Chemspider ID:67404
METLIN ID:5498
NP-MRD ID(NMR):NP0001493

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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