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Showing metabocard for beta-Alanine (HMDB0000056)

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enzymes (17)transporters (1) Show 18 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:56:02 UTC
HMDB IDHMDB0000056
Secondary Accession Numbers
  • HMDB00056
Metabolite Identification
Common Namebeta-Alanine
Descriptionbeta-Alanine is the only naturally occurring beta-amino acid - an amino acid in which the amino group is at the beta-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. beta-Alanine can undergo a transanimation reaction with pyruvate to form malonate-semialdehyde and L-alanine. The malonate semialdehyde can then be converted into malonate via malonate-semialdehyde dehydrogenase. Malonate is then converted into malonyl-CoA and enter fatty acid biosynthesis. Since neuronal uptake and neuronal receptor sensitivity to beta-alanine have been demonstrated, beta-alanine may act as a false transmitter replacing gamma-aminobutyric acid. When present in sufficiently high levels, beta-alanine can act as a neurotoxin, a mitochondrial toxin, and a metabotoxin. A neurotoxin is a compound that damages the brain or nerve tissue. A mitochondrial toxin is a compound that damages mitochondria and reduces cellular respiration as well as oxidative phosphorylation. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of beta-alanine are associated with at least three inborn errors of metabolism, including GABA-transaminase deficiency, hyper-beta-alaninemia, and methylmalonate semialdehyde dehydrogenase deficiency. beta-Alanine is a central nervous system (CNS) depressant and is an inhibitor of GABA transaminase. The associated inhibition of GABA transaminase and displacement of GABA from CNS binding sites can also lead to GABAuria (high levels of GABA in the urine) and convulsions. In addition to its neurotoxicity, beta-alanine reduces cellular levels of taurine, which are required for normal respiratory chain function. Cellular taurine depletion is known to reduce respiratory function and elevate mitochondrial superoxide generation, which damages mitochondria and increases oxidative stress (PMID: 27023909 ). Individuals suffering from mitochondrial defects or mitochondrial toxicity typically develop neurotoxicity, hypotonia, respiratory distress, and cardiac failure. beta-Alanine is a biomarker for the consumption of meat, especially red meat.
Structure
Data?1676999669
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000056 (beta-Alanine)


  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0000056 (beta-Alanine)

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0000056 (beta-Alanine)


  Mrv1652309272007332D          

  6  5  0  0  0  0            999 V2000
    1.1041    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000056

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC(O)=O

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

> <INCHI_KEY>
UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.617827871827803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000056 (beta-Alanine)

HMDB0000056
     RDKit          3D
beta-Alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7109    0.3637    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.5095   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.6359   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.6597   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6835   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7158   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.7934    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.9479    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -1.5404   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.2503   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.1606    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.2717   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    0.2043    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0000056 (beta-Alanine)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       2.061   0.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.395  -0.350   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.727  -0.350   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.061   1.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.728   0.420   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.062  -0.350   0.000  0.00  0.00           N+0
CONECT    1    2    4    3                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0000056 (beta-Alanine)

COMPND    HMDB0000056
HETATM    1  N1  UNL     1       1.711   0.364   0.574  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.044  -0.509  -0.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.441  -0.636  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.134   0.660  -0.200  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.488   1.684  -0.470  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.491   0.716  -0.004  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.126   0.793   1.302  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.453   0.948   0.177  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.474  -1.540  -0.180  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.262  -0.250  -1.383  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.685  -1.161   0.834  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.832  -1.272  -0.935  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.998   0.204   0.704  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for HMDB0000056 (beta-Alanine)

NCCC(O)=O
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INCHI for HMDB0000056 (beta-Alanine)

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Aminopropanoic acidChEBI
3-Aminopropionic acidChEBI
BAlaChEBI
beta-Aminopropionic acidChEBI
H-beta-Ala-OHChEBI
Omega-aminopropionic acidChEBI
3-AminopropanoateKegg
AbufeneKegg
3-AminopropionateGenerator
b-AminopropionateGenerator
b-Aminopropionic acidGenerator
beta-AminopropionateGenerator
Β-aminopropionateGenerator
Β-aminopropionic acidGenerator
H-b-Ala-OHGenerator
H-Β-ala-OHGenerator
Omega-aminopropionateGenerator
b-AlanineGenerator
Β-alanineGenerator
2-CarboxyethylamineHMDB
3-Amino-propanoateHMDB
3-Amino-propanoic acidHMDB
b-AminopropanoateHMDB
b-Aminopropanoic acidHMDB
beta AlanineHMDB
beta-AminopropanoateHMDB
beta-Aminopropanoic acidHMDB
3 Aminopropionic acidHMDB
β-Aminopropanoic acidPhytoBank
omega-Aminopropanoic acidPhytoBank
ω-Aminopropanoic acidPhytoBank
ω-Aminopropionic acidPhytoBank
beta-AlaninePhytoBank
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Name3-aminopropanoic acid
Traditional Nameβ alanine
CAS Registry Number107-95-9
SMILES
NCCC(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI KeyUCMIRNVEIXFBKS-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationIndirect biological roleBiological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point200 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility545 mg/mLNot Available
LogP-3.05TSAI,RS ET AL. (1991)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility494 g/LALOGPS
logP-3.3ALOGPS
logP-3.2ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.7 m³·mol⁻¹ChemAxon
Polarizability8.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+115.17431661259
DarkChem[M-H]-109.48931661259
AllCCS[M+H]+124.14332859911
AllCCS[M-H]-124.94932859911
DeepCCS[M+H]+132.60430932474
DeepCCS[M-H]-129.83830932474
DeepCCS[M-2H]-166.3530932474
DeepCCS[M+Na]+140.77130932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-134.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-AlanineNCCC(O)=O1927.4Standard polar33892256
beta-AlanineNCCC(O)=O1009.9Standard non polar33892256
beta-AlanineNCCC(O)=O1015.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Alanine,1TMS,isomer #1C[Si](C)(C)OC(=O)CCN1022.6Semi standard non polar33892256
beta-Alanine,1TMS,isomer #2C[Si](C)(C)NCCC(=O)O1172.6Semi standard non polar33892256
beta-Alanine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)O[Si](C)(C)C1212.1Semi standard non polar33892256
beta-Alanine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)O[Si](C)(C)C1272.7Standard non polar33892256
beta-Alanine,2TMS,isomer #1C[Si](C)(C)NCCC(=O)O[Si](C)(C)C1331.7Standard polar33892256
beta-Alanine,2TMS,isomer #2C[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C1377.1Semi standard non polar33892256
beta-Alanine,2TMS,isomer #2C[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C1349.2Standard non polar33892256
beta-Alanine,2TMS,isomer #2C[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C1576.1Standard polar33892256
beta-Alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)[Si](C)(C)C1446.2Semi standard non polar33892256
beta-Alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)[Si](C)(C)C1413.5Standard non polar33892256
beta-Alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)CCN([Si](C)(C)C)[Si](C)(C)C1368.0Standard polar33892256
beta-Alanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN1255.5Semi standard non polar33892256
beta-Alanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC(=O)O1401.4Semi standard non polar33892256
beta-Alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)O[Si](C)(C)C(C)(C)C1658.1Semi standard non polar33892256
beta-Alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)O[Si](C)(C)C(C)(C)C1662.4Standard non polar33892256
beta-Alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC(=O)O[Si](C)(C)C(C)(C)C1611.9Standard polar33892256
beta-Alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C1798.5Semi standard non polar33892256
beta-Alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C1742.5Standard non polar33892256
beta-Alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC(=O)O)[Si](C)(C)C(C)(C)C1734.9Standard polar33892256
beta-Alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2065.5Semi standard non polar33892256
beta-Alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2025.4Standard non polar33892256
beta-Alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1763.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-007k-1920000000-9389ee061bd6e9ae3b222014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0fdt-2930000000-5799fddb7fac04d223722014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-006t-1940000000-49f1b7c80f35cbcf102e2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-006t-2920000000-c701f2e5652fa4f35e502014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-8930000000-c4f8138d4cb7f1ea851a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (1 TMS)splash10-014i-2900000000-c54f1d5878600393dca72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (2 TMS)splash10-0udi-1900000000-2f55a09bba074034dee72014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (3 TMS)splash10-00ds-2940000000-4192453eaba2cbecf8002014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine EI-B (Non-derivatized)splash10-006t-1960000000-665868f9adaa275dbdb32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-007k-1920000000-9389ee061bd6e9ae3b222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-0fdt-2930000000-5799fddb7fac04d223722017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-006t-1940000000-49f1b7c80f35cbcf102e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-006t-2920000000-c701f2e5652fa4f35e502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-00di-8930000000-c4f8138d4cb7f1ea851a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (Non-derivatized)splash10-00ds-2940000000-4192453eaba2cbecf8002017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (Non-derivatized)splash10-014i-2900000000-c54f1d5878600393dca72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-MS (Non-derivatized)splash10-0udi-1900000000-2f55a09bba074034dee72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-0udi-0900000000-efc0822e26bcf842e2322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Alanine GC-EI-TOF (Non-derivatized)splash10-0072-2920000000-284cff207c712b6698d62017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-ad7f96b2c6a1f51837942016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9700000000-d73baf312b8af27575b32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Alanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-be815b0a56f225da04d82014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-000i-9000000000-61740a52186a51b8543c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-9000000000-1bdf967935160468d5502012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-000i-9000000000-0ba5264cfc5ec108718b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-61740a52186a51b8543c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-1bdf967935160468d5502017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , negative-QTOFsplash10-000i-9000000000-0ba5264cfc5ec108718b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine 40V, Negative-QTOFsplash10-000i-9000000000-1c44f6e35a8ed7d36b092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine 20V, Negative-QTOFsplash10-00di-9000000000-799cbaba87e33fa5afde2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine 10V, Negative-QTOFsplash10-000i-9000000000-86d934e6151015ddb8102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00dl-9000000000-c30cc77c93e4ec09265a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-000j-9000000000-540a52fcec629c0a06472012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000b-9000000000-531b17f8e168962251862012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0006-9000000000-c6a2c78d3223284001272012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-9000000000-d5f47100c42e7777802e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-001i-9000000000-e8f43be75c153e5be3cc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-1004-9000100000-ccb09493216d97165c8d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-00l7-9230000000-644b1dbe52c5f07e285a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-0006-9000000000-ff4a990aa1fb1b7cc33d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-c6a2c78d3223284001272017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-d5f47100c42e7777802e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , positive-QTOFsplash10-001i-9000000000-e8f43be75c153e5be3cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , positive-QTOFsplash10-1004-9000100000-ccb09493216d97165c8d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QQ , positive-QTOFsplash10-00l7-9230000000-644b1dbe52c5f07e285a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine LC-ESI-QTOF , positive-QTOFsplash10-0006-9000000000-ff4a990aa1fb1b7cc33d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-Alanine 10V, Positive-QTOFsplash10-00dl-9000000000-363393d05fd6a4b823182021-09-20HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Kidney
  • Pancreas
  • Placenta
  • Prostate
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified3.0 (1.3-20.0) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified3.8 +/- 2.9 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.76 +/- 0.74 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified3.0 +/- 0.85 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified3.00 +/- 0.85 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified1.76 +/- 0.74 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified3.0 +/- 0.85 uMAdult (>18 years old)MaleNormal details
BloodDetected and Quantified1.76 +/- 0.74 uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.024 +/- 0.013 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedBoth
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected and Quantified1.01 +/- 0.448 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified1.02 +/- 1.25 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified1.14 +/- 1.34 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified1.48 +/- 0.851 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified2.71 +/- 0.74 uMAdult (>18 years old)FemaleNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified<2.83 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.58-1.1 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected and Quantified2.4 +/- 3.0 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified<5.54 umol/mmol creatinineAdolescent (13-18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified<5.88 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified5.9 (3.4-13.0) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified<24.77 umol/mmol creatinineInfant (0-1 year old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.57-1.4 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.0007 +/- 0.00075 umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified0.00068 +/- 0.00049 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
UrineDetected and Quantified1.27 +/- 0.9 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified<10.41 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified11.821 +/- 6.072 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0 +/- 5.65 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified0.8 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified10.18 +/- 10.18 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified24.87 +/- 62.18 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
UrineDetected and Quantified<2.83 umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.23 +/- 0.73 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified0.00068 +/- 0.00049 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.0007 +/- 0.00075 umol/mmol creatinineAdult (>18 years old)Female
Normal		 details
UrineDetected and Quantified7.24 (5.07-11.33) umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified4.0 (0.9-6.2) uMAdult (>18 years old)BothDihydropyrimidine dehydrogenase (DPD) deficiency details
BloodDetected and Quantified2.7 +/- 1.3 uMAdult (>18 years old)BothDihydropyrimidine dehydrogenase (DPD) deficiency details
BloodDetected and Quantified6 uMChildren (1-13 years old)MaleMethylmalonate semialdehyde dehydrogenase deficiency details
BloodDetected and Quantified23.0 uMChildren (1-13 years old)BothGABA transaminase deficiency
    • MetaGene: Metabol...
 details
BloodDetected and Quantified5.00 (0.00-10.00) uMAdult (>18 years old)BothHyper beta-alaninemia
    • MetaGene: Metabol...
 details
BloodDetected and Quantified107.5 (15.00-200.00) uMChildren (1-13 years old)BothHyper beta-alaninemia
    • MetaGene: Metabol...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.036 +/- 0.034 uMAdult (>18 years old)BothDihydropyrimidine dehydrogenase (DPD) deficiency details
Cerebrospinal Fluid (CSF)Detected and Quantified0.03 (0.00-0.06) uMAdult (>18 years old)BothGaba-transaminase deficiency
    • MetaGene: Metabol...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.48 uMChildren (1-13 years old)BothGABA transaminase deficiency
    • MetaGene: Metabol...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified22.5 (0.00-45.00) uMChildren (1-13 years old)BothHyper beta-alaninemia
    • MetaGene: Metabol...
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
SalivaDetected and Quantified2.84 +/- 1.41 uMAdult (>18 years old)MaleAlzheimer's disease details
SalivaDetected and Quantified3.33 +/- 1.32 uMAdult (>18 years old)MaleFrontotemporal lobe dementia details
SalivaDetected and Quantified2.05 +/- 0.86 uMAdult (>18 years old)BothLewy body disease details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothOral cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPancreatic cancer details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedPeriodontal diseases details
UrineDetected and Quantified1.4 +/- 1.4 umol/mmol creatinineAdult (>18 years old)BothDihydropyrimidine dehydrogenase (DPD) deficiency details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
UrineDetected and Quantified23.937 +/- 15.623 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.0-2.3 umol/mmol creatinineChildren (1-13 years old)BothGABA transaminase deficiency
    • MetaGene: Metabol...
 details
Associated Disorders and Diseases
Disease References
Gaba-transaminase deficiency
  1. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Hyper beta-alaninemia
  1. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Methylmalonate semialdehyde dehydrogenase deficiency
  1. Pollitt RJ, Green A, Smith R: Excessive excretion of beta-alanine and of 3-hydroxypropionic, R- and S-3-aminoisobutyric, R- and S-3-hydroxyisobutyric and S-2-(hydroxymethyl)butyric acids probably due to a defect in the metabolism of the corresponding malonic semialdehydes. J Inherit Metab Dis. 1985;8(2):75-9. [PubMed:3939535 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Crohn's disease
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Ulcerative colitis
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Perillyl alcohol administration for cancer treatment
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Pancreatic cancer
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Periodontal disease
  1. Sugimoto M, Wong DT, Hirayama A, Soga T, Tomita M: Capillary electrophoresis mass spectrometry-based saliva metabolomics identified oral, breast and pancreatic cancer-specific profiles. Metabolomics. 2010 Mar;6(1):78-95. Epub 2009 Sep 10. [PubMed:20300169 ]
Alzheimer's disease
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Frontotemporal dementia
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Lewy body disease
  1. Tsuruoka M, Hara J, Hirayama A, Sugimoto M, Soga T, Shankle WR, Tomita M: Capillary electrophoresis-mass spectrometry-based metabolome analysis of serum and saliva from neurodegenerative dementia patients. Electrophoresis. 2013 Oct;34(19):2865-72. doi: 10.1002/elps.201300019. Epub 2013 Sep 6. [PubMed:23857558 ]
Dihydropyrimidine dehydrogenase deficiency
  1. Van Kuilenburg AB, Stroomer AE, Van Lenthe H, Abeling NG, Van Gennip AH: New insights in dihydropyrimidine dehydrogenase deficiency: a pivotal role for beta-aminoisobutyric acid? Biochem J. 2004 Apr 1;379(Pt 1):119-24. [PubMed:14705962 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
  • 613163 (Gaba-transaminase deficiency)
  • 237400 (Hyper beta-alaninemia)
  • 614105 (Methylmalonate semialdehyde dehydrogenase deficiency)
  • 114500 (Colorectal cancer)
  • 266600 (Crohn's disease)
  • 260350 (Pancreatic cancer)
  • 170650 (Periodontal disease)
  • 104300 (Alzheimer's disease)
  • 600274 (Frontotemporal dementia)
  • 274270 (Dihydropyrimidine dehydrogenase deficiency)
  • 610247 (Eosinophilic esophagitis)
DrugBank IDDB03107
Phenol Explorer Compound IDNot Available
FooDB IDFDB002253
KNApSAcK IDC00001333
Chemspider ID234
KEGG Compound IDC00099
BioCyc IDB-ALANINE
BiGG ID33848
Wikipedia LinkBeta-Alanine
METLIN ID5119
PubChem Compound239
PDB IDNot Available
ChEBI ID16958
Food Biomarker OntologyNot Available
VMH IDALA_B
MarkerDB IDMDB00000028
Good Scents IDNot Available
References
Synthesis ReferenceBuc, Saul R.; Ford, Jared H.; Wise, E. C. Improved synthesis of b-alanine. Journal of the American Chemical Society (1945), 67 92-4.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. van Kuilenburg AB, Meinsma R, Beke E, Assmann B, Ribes A, Lorente I, Busch R, Mayatepek E, Abeling NG, van Cruchten A, Stroomer AE, van Lenthe H, Zoetekouw L, Kulik W, Hoffmann GF, Voit T, Wevers RA, Rutsch F, van Gennip AH: beta-Ureidopropionase deficiency: an inborn error of pyrimidine degradation associated with neurological abnormalities. Hum Mol Genet. 2004 Nov 15;13(22):2793-801. Epub 2004 Sep 22. [PubMed:15385443 ]
  2. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  3. Van Kuilenburg AB, Stroomer AE, Van Lenthe H, Abeling NG, Van Gennip AH: New insights in dihydropyrimidine dehydrogenase deficiency: a pivotal role for beta-aminoisobutyric acid? Biochem J. 2004 Apr 1;379(Pt 1):119-24. [PubMed:14705962 ]
  4. Malet-Martino MC, Bernadou J, Martino R, Armand JP: 19F NMR spectrometry evidence for bile acid conjugates of alpha-fluoro-beta-alanine as the main biliary metabolites of antineoplastic fluoropyrimidines in humans. Drug Metab Dispos. 1988 Jan-Feb;16(1):78-84. [PubMed:2894959 ]
  5. Klebanov GI, Teselkin YuO, Babenkova IV, Lyubitsky OB, Rebrova OYu, Boldyrev AA, Vladimirov YuA: Effect of carnosine and its components on free-radical reactions. Membr Cell Biol. 1998;12(1):89-99. [PubMed:9829262 ]
  6. Aznar J, Gilabert J, Estelles A, Fernandez MA, Villa P, Aznar JA: Evaluation of the soluble fibrin monomer complexes and other coagulation parameters in obstetric patients. Thromb Res. 1982 Sep 15;27(6):691-701. [PubMed:7179210 ]
  7. Champion EE, Mann SJ, Glazier JD, Jones CJ, Rawlings JM, Sibley CP, Greenwood SL: System beta and system A amino acid transporters in the feline endotheliochorial placenta. Am J Physiol Regul Integr Comp Physiol. 2004 Dec;287(6):R1369-79. Epub 2004 Jul 29. [PubMed:15284084 ]
  8. Kuo KC, Cole TF, Gehrke CW, Waalkes TP, Borek E: Dual-column cation-exchange chromatographic method for beta-aminoisobutyric acid and beta-alanine in biological samples. Clin Chem. 1978 Aug;24(8):1373-80. [PubMed:679461 ]
  9. Heggie GD, Sommadossi JP, Cross DS, Huster WJ, Diasio RB: Clinical pharmacokinetics of 5-fluorouracil and its metabolites in plasma, urine, and bile. Cancer Res. 1987 Apr 15;47(8):2203-6. [PubMed:3829006 ]
  10. Gibson KM, Schor DS, Gupta M, Guerand WS, Senephansiri H, Burlingame TG, Bartels H, Hogema BM, Bottiglieri T, Froestl W, Snead OC, Grompe M, Jakobs C: Focal neurometabolic alterations in mice deficient for succinate semialdehyde dehydrogenase. J Neurochem. 2002 Apr;81(1):71-9. [PubMed:12067239 ]
  11. Holm B, Nilsen DW, Kierulf P, Godal HC: Purification and characterization of 3 fibrinogens with different molecular weights obtained from normal human plasma. Thromb Res. 1985 Jan 1;37(1):165-76. [PubMed:3983897 ]
  12. Chen Y, Getchell TV, Sparks DL, Getchell ML: Cellular localization of carnosinase in the human nasal mucosa. Acta Otolaryngol. 1994 Mar;114(2):193-8. [PubMed:8203202 ]
  13. Milasta S, Pediani J, Appelbe S, Trim S, Wyatt M, Cox P, Fidock M, Milligan G: Interactions between the Mas-related receptors MrgD and MrgE alter signalling and trafficking of MrgD. Mol Pharmacol. 2006 Feb;69(2):479-91. Epub 2005 Nov 9. [PubMed:16282220 ]
  14. Harris RC, Tallon MJ, Dunnett M, Boobis L, Coakley J, Kim HJ, Fallowfield JL, Hill CA, Sale C, Wise JA: The absorption of orally supplied beta-alanine and its effect on muscle carnosine synthesis in human vastus lateralis. Amino Acids. 2006 May;30(3):279-89. Epub 2006 Mar 24. [PubMed:16554972 ]
  15. Hibbard JU, Pridjian G, Whitington PF, Moawad AH: Taurine transport in the in vitro perfused human placenta. Pediatr Res. 1990 Jan;27(1):80-4. [PubMed:2296474 ]
  16. Karmanskii IM: [Effect of pepsin on low density serum lipoproteins]. Vopr Med Khim. 1977 Jul-Aug;23(4):530-4. [PubMed:200005 ]
  17. Johnson MR, Barnes S, Sweeny DJ, Diasio RB: 2-Fluoro-beta-alanine, a previously unrecognized substrate for bile acid coenzyme A:amino acid:N-acyltransferase from human liver. Biochem Pharmacol. 1990 Sep 15;40(6):1241-6. [PubMed:2119585 ]
  18. Shetewy A, Shimada-Takaura K, Warner D, Jong CJ, Mehdi AB, Alexeyev M, Takahashi K, Schaffer SW: Mitochondrial defects associated with beta-alanine toxicity: relevance to hyper-beta-alaninemia. Mol Cell Biochem. 2016 May;416(1-2):11-22. doi: 10.1007/s11010-016-2688-z. Epub 2016 Mar 29. [PubMed:27023909 ]
  19. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 4-aminobutyrate aminotransferase, mitochondrial
General function:
Involved in 4-aminobutyrate transaminase activity
Specific function:
Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine.
Gene Name:
ABAT
Uniprot ID:
P80404
Molecular weight:
56438.405
Reactions
beta-Alanine + Oxoglutaric acid → Malonic semialdehyde + L-Glutamic aciddetails
Enzyme Details
2. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase, dimeric NADP-preferring
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation. This protein preferentially oxidizes aromatic aldehyde substrates. It may play a role in the oxidation of toxic aldehydes.
Gene Name:
ALDH3A1
Uniprot ID:
P30838
Molecular weight:
50394.57
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
4. Alpha-aminoadipic semialdehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Multifunctional enzyme mediating important protective effects. Metabolizes betaine aldehyde to betaine, an important cellular osmolyte and methyl donor. Protects cells from oxidative stress by metabolizing a number of lipid peroxidation-derived aldehydes. Involved in lysine catabolism.
Gene Name:
ALDH7A1
Uniprot ID:
P49419
Molecular weight:
58486.74
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
5. Aldehyde dehydrogenase family 1 member A3
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Seems to be the key enzyme in the formation of an RA gradient along the dorso-ventral axis during the early eye development and also in the development of the olfactory system (By similarity).
Gene Name:
ALDH1A3
Uniprot ID:
P47895
Molecular weight:
56107.995
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
6. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
7. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
8. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
3-Aminopropionaldehyde + NAD + Water → beta-Alanine + NADH + Hydrogen Iondetails
Enzyme Details
9. Beta-Ala-His dipeptidase
General function:
Involved in metallopeptidase activity
Specific function:
Preferential hydrolysis of the beta-Ala-|-His dipeptide (carnosine), and also anserine, Xaa-|-His dipeptides and other dipeptides including homocarnosine
Gene Name:
CNDP1
Uniprot ID:
Q96KN2
Molecular weight:
56691.6
Enzyme Details
10. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
beta-Alanine → 6-[(3-aminopropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails

Transporters

Enzyme Details
1. Monocarboxylate transporter 10
General function:
Involved in transmembrane transport
Specific function:
Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells
Gene Name:
SLC16A10
Uniprot ID:
Q8TF71
Molecular weight:
55492.1
References
  1. Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. [PubMed:11827462 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters