RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0021629
RefMet name	beta-Alanine
Systematic name	3-aminopropanoic acid
Synonyms	PubChem Synonyms
Exact mass	89.047679 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H7NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37049 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey	UCMIRNVEIXFBKS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CN)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of beta-Alanine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting beta-Alanine
External Links
Pubchem CID	239
ChEBI ID	16958
KEGG ID	C00099
HMDB ID	HMDB0000056
Chemspider ID	234
MetaCyc ID	B-ALANINE
Spectral data for beta-Alanine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving beta-Alanine

Rxn ID	KEGG Reaction	Enzyme
R00489	L-Aspartate <=> beta-Alanine + CO2	L-aspartate 1-carboxy-lyase (beta-alanine-forming)
R00904	3-Aminopropanal + NAD+ + H2O <=> beta-Alanine + NADH + H+	3-aminopropanal:NAD+ oxidoreductase
R00905	3-Ureidopropionate + H2O <=> beta-Alanine + CO2 + Ammonia	3-ureidopropanoate amidohydrolase
R00907	L-Alanine + 3-Oxopropanoate <=> Pyruvate + beta-Alanine	L-Alanine:3-oxopropanoate aminotransferase
R00908	beta-Alanine + 2-Oxoglutarate <=> 3-Oxopropanoate + L-Glutamate	beta-alanine:2-oxoglutarate aminotransferase
R00910	ATP + L-Lysine + beta-Alanine <=> ADP + Orthophosphate + beta-Alanyl-L-lysine	L-lysine:beta-alanine ligase (ADP-forming)
R00911	beta-Alanyl-L-lysine + H2O <=> beta-Alanine + L-Lysine	beta-Alanyl-L-lysine hydrolase
R00912	ATP + L-Arginine + beta-Alanine <=> ADP + Orthophosphate + beta-Alanyl-L-arginine	L-arginine:beta-alanine ligase (ADP-forming)
R01164	ATP + L-Histidine + beta-Alanine <=> ADP + Orthophosphate + Carnosine	L-histidine:beta-alanine ligase (ADP-forming)
R01166	Carnosine + H2O <=> beta-Alanine + L-Histidine	Nalpha-(beta-alanyl)-L-histidine hydrolase
R03286	ATP + N(pi)-Methyl-L-histidine + beta-Alanine <=> ADP + Orthophosphate + beta-Alanyl-N(pi)-methyl-L-histidine	N(pi)-methyl-L-histidine:beta-alanine ligase (ADP-forming)
R03288	beta-Alanyl-N(pi)-methyl-L-histidine + H2O <=> beta-Alanine + N(pi)-Methyl-L-histidine	beta-alanyl-N(pi)-methyl-L-histidine hydrolase
R03935	beta-Alanyl-L-arginine + H2O <=> beta-Alanine + Amino acid(Arg-)	beta-Alanyl-L-arginine hydrolase

Table of KEGG human pathways containing beta-Alanine

Pathway ID	Human Pathway	# of reactions
hsa00410	beta-Alanine metabolism	10
hsa00340	Histidine metabolism	3
hsa01100	Metabolic pathways	3
hsa00770	Pantothenate and CoA biosynthesis	2
hsa00240	Pyrimidine metabolism	1
hsa00640	Propanoate metabolism	1