Metabolomics Structure Database

 
MW REGNO: 37049
Common Name:Beta-Alanine
Systematic Name:3-aminopropanoic acid
RefMet Name:beta-Alanine
Synonyms: [PubChem Synonyms]
Exact Mass:
89.0477 (neutral)    Calculate m/z:
Formula:C3H7NO2
InChIKey:UCMIRNVEIXFBKS-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:Beta amino acids and derivatives [C0001878]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:NCCC(O)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:239
CHEBI ID:16958
HMDB ID:HMDB0000056
KEGG ID:C00099
Chemspider ID:234
METLIN ID:5119
BMRB ID:bmse001019
MetaCyc ID:B-ALANINE
NP-MRD ID(NMR):NP0000969

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

  logo