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Showing metabocard for beta-alanine betaine (HMDB0304538)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:33:27 UTC
Update Date2021-09-24 10:33:27 UTC
HMDB IDHMDB0304538
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-alanine betaine
Descriptionbeta-alanine betaine, also known as beta-homobetaine or propiobetaine, is a member of the class of compounds known as tetraalkylammonium salts. Tetraalkylammonium salts are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. beta-alanine betaine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). beta-alanine betaine can be found in a number of food items such as cabbage, ohelo berry, olive, and common salsify, which makes beta-alanine betaine a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304538 (beta-alanine betaine)


  Mrv1533004171503512D          

  9  8  0  0  0  0            999 V2000
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
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3D MOL for HMDB0304538 (beta-alanine betaine)

HMDB0304538
     RDKit          3D
beta-alanine betaine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.1045   -1.0615    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    0.1090   -0.0996 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8742    1.2649    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.2066   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -0.0707   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.0997    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.2970   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.6480   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.5642   -0.7334 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3016   -1.4102    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.8569    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.8594   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.4414    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.1236    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.1905    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -0.8044   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.8250   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.7414   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -1.0740   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.6643   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.8199    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.9366    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  CHG  2   2   1   9  -1
M  END
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3D SDF for HMDB0304538 (beta-alanine betaine)


  Mrv1533004171503512D          

  9  8  0  0  0  0            999 V2000
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0304538

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3

> <INCHI_KEY>
ACZVSMNFVFBOTM-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.175

> <EXACT_MASS>
131.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.173844039487962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-4.257171106138411

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.242791301071116

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
57.522800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alaninebetaine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304538 (beta-alanine betaine)

HMDB0304538
     RDKit          3D
beta-alanine betaine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.1045   -1.0615    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    0.1090   -0.0996 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8742    1.2649    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    0.2066   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -0.0707   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.0997    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.2970   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.6480   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.5642   -0.7334 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3016   -1.4102    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.8569    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.8594   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.4414    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.1236    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.1905    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -0.8044   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.8250   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.7414   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -1.0740   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.6643   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.8199    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.9366    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  CHG  2   2   1   9  -1
M  END
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PDB for HMDB0304538 (beta-alanine betaine)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.976   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0304538 (beta-alanine betaine)

COMPND    HMDB0304538
HETATM    1  C1  UNL     1      -1.105  -1.061   0.661  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.730   0.109  -0.100  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.874   1.265   0.720  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.704   0.207  -1.196  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.547  -0.071  -0.702  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.717  -0.100   0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.941  -0.297  -0.606  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.518   0.648  -1.208  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.484  -1.564  -0.733  1.00  0.00           O1-
HETATM   10  H1  UNL     1      -0.302  -1.410   1.311  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.054  -0.857   1.215  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.365  -1.859  -0.076  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.968   1.441   0.857  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.482   1.124   1.758  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.473   2.191   0.254  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.996  -0.804  -1.548  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.268   0.825  -2.018  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.607   0.741  -0.856  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.523  -1.074  -1.215  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.693   0.664  -1.520  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.870   0.820   0.799  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.633  -0.937   0.938  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    5
CONECT    3   13   14   15
CONECT    4   16   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8    9
END
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SMILES for HMDB0304538 (beta-alanine betaine)

C[N+](C)(C)CCC([O-])=O
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INCHI for HMDB0304538 (beta-alanine betaine)

InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-AlaninebetaineChEBI
beta-HomobetaineChEBI
PropiobetaineKegg
TrimethylalanineKegg
b-AlaninebetaineGenerator
Β-alaninebetaineGenerator
b-HomobetaineGenerator
Β-homobetaineGenerator
b-Alanine betaineGenerator
Β-alanine betaineGenerator
beta-Alanine betaineKEGG
Chemical FormulaC6H13NO2
Average Molecular Weight131.175
Monoisotopic Molecular Weight131.094628663
IUPAC Name3-(trimethylazaniumyl)propanoate
Traditional Nameβ-alaninebetaine
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CCC([O-])=O
InChI Identifier
InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
InChI KeyACZVSMNFVFBOTM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.1ALOGPS
logP-4.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.52 m³·mol⁻¹ChemAxon
Polarizability14.17 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
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+123.25532859911
AllCCS[M+Na]+131.93432859911
AllCCS[M+NH4]+130.87432859911
AllCCS[M-H]-137.70732859911
AllCCS[M+Na-2H]-139.97432859911
AllCCS[M+HCOO]-142.49532859911
DeepCCS[M+H]+123.92630932474
DeepCCS[M-H]-120.85530932474
DeepCCS[M-2H]-157.74830932474
DeepCCS[M+Na]+132.66630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 10V, Positive-QTOFsplash10-01q9-1900000000-a93d71d55f0ce5593cc72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 20V, Positive-QTOFsplash10-01qi-5900000000-f8bb43d819f73419678d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 40V, Positive-QTOFsplash10-000i-9000000000-bed3948f0087e54deab92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 10V, Negative-QTOFsplash10-001i-1900000000-7d306f2262ac8eb794092019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 20V, Negative-QTOFsplash10-001i-5900000000-20da8084552c39421eff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-alanine betaine 40V, Negative-QTOFsplash10-0ab9-9000000000-ed3cfcb45b237f231f082019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031282
KNApSAcK IDC00001334
Chemspider ID390173
KEGG Compound IDC08263
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28825
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available