Metabolomics Structure Database

 
MW REGNO: 37484
Common Name:L-Valine
Systematic Name:(2S)-2-amino-3-methylbutanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
117.0790 (neutral)    Calculate m/z:
Formula:C5H11NO2
InChIKey:KZSNJWFQEVHDMF-BYPYZUCNSA-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:Valine and derivatives [C0004310]
MoNA MS spectra:View spectra
Studies:Available studies

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External database links:

PubChem CID:6287
CHEBI ID:16414
HMDB ID:HMDB0000883
KEGG ID:C00183
Chemspider ID:6050
METLIN ID:5842
BMRB ID:bmse000860
MetaCyc ID:VAL
EPA CompTox DB:DTXCID00210026

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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