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Showing metabocard for N-methyl-beta-alanine (HMDB0304427)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:41:58 UTC
Update Date2021-09-24 09:41:58 UTC
HMDB IDHMDB0304427
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-methyl-beta-alanine
Description N-methyl-beta-alanine is soluble (in water) and a weakly acidic compound (based on its pKa). N-methyl-beta-alanine can be found in a number of food items such as common chokecherry, cauliflower, peach (variety), and plains prickly pear, which makes N-methyl-beta-alanine a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304427 (N-methyl-beta-alanine)


  Mrv1533005141513012D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  3  0  0  0  2  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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
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3D MOL for HMDB0304427 (N-methyl-beta-alanine)

HMDB0304427
     RDKit          3D
N-methyl-beta-alanine
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1885    0.3409   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.4639    0.3310 N   0  0  0  0  0  2  0  0  0  0  0  0
   -0.0379   -0.6582    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.4554    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.7677   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.4521   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.1438    0.3300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2942   -0.5041   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    0.2705    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.2577   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.8325   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.5799    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.3499    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.3168    0.2930 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  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  CHG  2   2   1   7  -1
M  RAD  1   2   3
M  END
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3D SDF for HMDB0304427 (N-methyl-beta-alanine)


  Mrv1533005141513012D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  3  0  0  0  2  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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <DATABASE_ID>
HMDB0304427

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1

> <INCHI_KEY>
IIKHXPQOYUMPCU-UHFFFAOYSA-M

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.950702212360776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(methylazaniumyl)propanoate

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-1.7994929288759454

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429270173304647

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
35.7145

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304427 (N-methyl-beta-alanine)

HMDB0304427
     RDKit          3D
N-methyl-beta-alanine
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.1885    0.3409   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.4639    0.3310 N   0  0  0  0  0  2  0  0  0  0  0  0
   -0.0379   -0.6582    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.4554    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.7677   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.4521   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.1438    0.3300 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2942   -0.5041   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    0.2705    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.2577   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.8325   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.5799    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.3499    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.3168    0.2930 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  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  CHG  2   2   1   7  -1
M  RAD  1   2   3
M  END
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PDB for HMDB0304427 (N-methyl-beta-alanine)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0304427 (N-methyl-beta-alanine)

COMPND    HMDB0304427
HETATM    1  C1  UNL     1      -2.188   0.341  -0.190  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.864   0.464   0.331  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.038  -0.658   0.001  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.360  -0.455   0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.937   0.768  -0.037  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.298   1.452  -0.847  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.214   1.144   0.330  1.00  0.00           O1-
HETATM    8  H1  UNL     1      -2.294  -0.504  -0.920  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.977   0.270   0.607  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.420   1.258  -0.780  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.035  -0.832  -1.088  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.442  -1.580   0.494  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.367  -0.350   1.645  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.013  -1.317   0.293  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6    7
END
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SMILES for HMDB0304427 (N-methyl-beta-alanine)

C[N+]CCC([O-])=O
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INCHI for HMDB0304427 (N-methyl-beta-alanine)

InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H7NO2
Average Molecular Weight101.105
Monoisotopic Molecular Weight101.047678469
IUPAC Name3-(methylazaniumyl)propanoate
Traditional Name3-(methylammonio)propanoate
CAS Registry NumberNot Available
SMILES
C[N+]CCC([O-])=O
InChI Identifier
InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1
InChI KeyIIKHXPQOYUMPCU-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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-2.1ALOGPS
logP-1.8ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)4.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.71 m³·mol⁻¹ChemAxon
Polarizability9.95 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]+121.55432859911
AllCCS[M+H-H2O]+117.26632859911
AllCCS[M+Na]+126.7132859911
AllCCS[M+NH4]+125.55532859911
AllCCS[M-H]-121.52532859911
AllCCS[M+Na-2H]-125.27132859911
AllCCS[M+HCOO]-129.40632859911
DeepCCS[M+H]+121.14130932474
DeepCCS[M-H]-118.65730932474
DeepCCS[M-2H]-154.97430932474
DeepCCS[M+Na]+129.40630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 10V, Positive-QTOFsplash10-000i-9200000000-70b6d96077cd136829002019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 20V, Positive-QTOFsplash10-052u-9100000000-74d5a5b7f136a1c66b4d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 40V, Positive-QTOFsplash10-006x-9000000000-7cb53bda6baddf5ab29f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 10V, Negative-QTOFsplash10-0f89-9400000000-d806b9b010f4face4cbc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 20V, Negative-QTOFsplash10-0a4i-9100000000-c60a1ec8b6c6ca4b0aa22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methyl-beta-alanine 40V, Negative-QTOFsplash10-0a6u-9000000000-3f5ed7c1d994da963a182019-02-23Wishart 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 IDFDB031040
KNApSAcK IDNot Available
Chemspider ID24784856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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