AFCDB: β-alanine (FDB031281)

Record Information

Version

1.0

Creation date

2015-05-07 21:30:01 UTC

Update date

2019-08-01 18:42:02 UTC

Primary ID

FDB031281

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

β-alanine

Description

Beta-alanine, also known as 3-aminopropionic acid or 3-aminopropanoate, belongs to beta amino acids and derivatives class of compounds. Those are amino acids having a (-NH2) group attached to the beta carbon atom. Beta-alanine is soluble (in water) and a weakly acidic compound (based on its pKa). Beta-alanine can be found in a number of food items such as rambutan, lemon thyme, root vegetables, and dandelion, which makes beta-alanine a potential biomarker for the consumption of these food products. Beta-alanine can be found primarily in most biofluids, including saliva, urine, blood, and feces, as well as throughout most human tissues. Beta-alanine exists in all living species, ranging from bacteria to humans. In humans, beta-alanine is involved in several metabolic pathways, some of which include beta-alanine metabolism, aspartate metabolism, pyrimidine metabolism, and propanoate metabolism. Beta-alanine is also involved in several metabolic disorders, some of which include UMP synthase deficiency (orotic aciduria), beta ureidopropionase deficiency, dihydropyrimidinase deficiency, and MNGIE (mitochondrial neurogastrointestinal encephalopathy). Moreover, beta-alanine is found to be associated with hyper beta-alaninemia and gaba-transaminase deficiency. Beta-alanine is a non-carcinogenic (not listed by IARC) potentially toxic compound. β-Alanine (or beta-alanine) is a naturally occurring beta amino acid, which is an amino acid in which the amino group is at the β-position from the carboxylate group (i.e., two atoms away, see Figure 1). The IUPAC name for β-alanine is 3-aminopropanoic acid. Unlike its counterpart α-alanine, β-alanine has no stereocenter . Chronically high levels of beta-alanine are associated with at least 2 inborn errors of metabolism including: GABA-Transaminase Deficiency and Methylmalonate Semialdehyde Dehydrogenase Deficiency (T3DB).

CAS Number

107-95-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Not Available

Chemical Formula

C3H7NO2

IUPAC name

InChI Identifier

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

InChI Key

UCMIRNVEIXFBKS-UHFFFAOYSA-N

Isomeric SMILES

NCCC(O)=O

Average Molecular Weight

89.0932

Monoisotopic Molecular Weight

89.047678473

Classification

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-amino acid (CHEBI:16958 )
Other amino acids (C00099 )
Biogenic amines (C00099 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

β-alanine (FDB031281)

Structure for FDB031281 (β-alanine)