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Bovine Metabolome Database



Showing metabocard for Beta-Alanine (BMDB00056)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-07-05 13:25:58
Accession Number BMDB00056
Common Name Beta-Alanine
Description Beta-alanine is the only naturally occurring beta-amino acid - the amino group is at the β-position from the carboxylate group. It is formed in vivo by the degradation of dihydrouracil and carnosine. It is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (Vitamin B-5) which itself is a component of coenzyme A. Under normal conditions, beta-alanine is metabolized into acetic acid. Since neuronal uptake and neuronal receptor sensitivity to beta-alanine have been demonstrated, the compound may be a false transmitter replacing gamma-aminobutyric acid. A rare genetic disorder, hyper-beta-alaninemia, has been reported.
Synonyms
  1. 2-Carboxyethylamine
  2. 3-Aminopropanoate
  3. 3-Aminopropanoic acid
  4. 3-Aminopropionate
  5. 3-Aminopropionic acid
  6. 3-amino-Propanoate
  7. 3-amino-Propanoic acid
  8. Abufene
  9. B-Alanine
  10. b-Aminopropanoate
  11. b-Aminopropanoic acid
  12. b-Aminopropionate
  13. b-Aminopropionic acid
  14. beta Alanine
  15. beta-Alanine
  16. beta-Aminopropionate
  17. beta-Aminopropionic acid
  18. omega-Aminopropionate
  19. omega-Aminopropionic acid
  20. beta-Aminopropanoate
  21. beta-Aminopropanoic acid
Chemical IUPAC Name 3-aminopropanoic acid
Chemical Formula C3H7NO2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Amino acids and Amino Acid conjugates
Class
  • Amino Acids
Sub Class
  • NA
Family
  • Mammalian_Metabolite
Species
  • primary amine; primary aliphatic amine (alkylamine); carboxylic acid
Biofunction
  • Component of beta-Alanine metabolism; Component of Pantothenate and CoA biosynthesis; Component of Pyrimidine metabolism
Application
Source
  • Endogenous
Average Molecular Weight 89.093
Monoisotopic Molecular Weight 89.047676
Isomeric SMILES NCCC(O)=O
Canonical SMILES NCCC(O)=O
KEGG Compound ID C00099 Link Image
BioCyc ID B-ALANINE Link Image
BiGG ID 33848 Link Image
Wikipedia Link beta-Alanine Link Image
METLIN ID 5119 Link Image
PubChem Compound 239 Link Image
PubChem Substance 11113405 Link Image
ChEBI ID 16958 Link Image
CAS Registry Number 107-95-9
InChI Identifier InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Synthesis Reference Buc, Saul R.; Ford, Jared H.; Wise, E. C. Improved synthesis of b-alanine. Journal of the American Chemical Society (1945), 67 92-4.
Melting Point (Experimental) 200 oC
Experimental Water Solubility 545.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)] Source: PhysProp
Predicted Water Solubility 494.0 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity -3.05 [TSAI,RS ET AL. (1991)] Source: PhysProp
Predicted LogP/Hydrophobicity -3.26 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Download Spectrum
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Experimental 13C NMR Spectrum Download Spectrum
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Experimental 13C HSQC Spectrum Download Spectrum
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Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum
Low Energy
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Medium Energy
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High Energy
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Simplified TOCSY Spectrum Show Image
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BMRB Spectrum Show Image
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Cellular Location
  • Cytoplasm
  • Extracellular
  • mitochondria
Biofluid Location Not Available
Tissue Location
Tissue References
Kidney
Muscle
Pancreas
Placenta
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names
  • Alanine and aspartate metabolism
  • Beta Alanine Metabolism
  • Pantothenate and CoA Biosynthesis
  • Propanoate Metabolism
  • Pyrimidine Metabolism
HMDB Pathways
Name Alanine and aspartate metabolism
Image Show Link Image
Name Beta Alanine Metabolism
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Name Pantothenate and CoA Biosynthesis
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Name Propanoate Metabolism
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Name Pyrimidine Metabolism
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KEGG Pathways
Name Alanine and aspartate metabolism
Image Show Link Image
Name Beta Alanine Metabolism
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Name Pantothenate and CoA Biosynthesis
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Name Propanoate Metabolism
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Name Pyrimidine Metabolism
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SimCell Pathways
Name Alanine and aspartate metabolism
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Graph Show Link Image
SBML Download (XML) Link Image
Name Beta Alanine Metabolism
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Graph
SBML
Name Propanoate Metabolism
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Graph
SBML
Name Pyrimidine Metabolism
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Graph
SBML
General References
  1. Wikipedia Link Image