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Showing metabocard for N-Methyl-DL-alanine (HMDB0255173)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:45:02 UTC
Update Date2021-09-26 23:09:46 UTC
HMDB IDHMDB0255173
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methyl-DL-alanine
DescriptionN-Methyl-DL-alanine belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Methyl-DL-alanine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-dl-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-DL-alanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255173 (N-Methyl-DL-alanine)


  Mrv1533004241500102D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   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
    2.0625    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  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0255173 (N-Methyl-DL-alanine)

HMDB0255173
     RDKit          3D
N-Methyl-DL-alanine
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.0227    0.0697    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.6480    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.0918   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4442   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.4921    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.1992    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    1.7339    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.7526    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.1581   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.9031    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.6829    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.3563   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.8566   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.7161    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -1.8235   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    2.2736    1.0697 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0255173 (N-Methyl-DL-alanine)


  Mrv1533004241500102D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   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
    2.0625    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  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255173

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)

> <INCHI_KEY>
GDFAOVXKHJXLEI-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.121

> <EXACT_MASS>
103.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.442829150296241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-2.617503033894841

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.162103755199737

> <JCHEM_PKA_STRONGEST_BASIC>
10.431505804676867

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.271900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255173 (N-Methyl-DL-alanine)

HMDB0255173
     RDKit          3D
N-Methyl-DL-alanine
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.0227    0.0697    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.6480    0.3493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.0918   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4442   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    0.4921    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.1992    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    1.7339    0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.7526    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.1581   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.9031    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.6829    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.3563   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -1.8566   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.7161    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -1.8235   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    2.2736    1.0697 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0255173 (N-Methyl-DL-alanine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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 HMDB0255173 (N-Methyl-DL-alanine)

COMPND    HMDB0255173
HETATM    1  C1  UNL     1       2.023   0.070   0.103  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.722   0.648   0.349  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.337   0.092  -0.447  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.330  -1.444  -0.300  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.647   0.492   0.191  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.659  -0.199   0.203  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.663   1.734   0.806  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.779   0.753   0.550  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.262  -0.158  -0.927  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.991  -0.903   0.689  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.729   1.683   0.073  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.373   0.356  -1.491  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.629  -1.857  -0.665  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.554  -1.716   0.738  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.132  -1.823  -0.941  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.440   2.274   1.070  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11
CONECT    3    4    5   12
CONECT    4   13   14   15
CONECT    5    6    6    7
CONECT    7   16
END
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SMILES for HMDB0255173 (N-Methyl-DL-alanine)

CNC(C)C(O)=O
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INCHI for HMDB0255173 (N-Methyl-DL-alanine)

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-MethylalanineMeSH
N-Methylalanine hydrobromide, (L-ala)-isomerMeSH
N-Methylalanine hydrochloride, (DL-ala)-isomerMeSH
N-Methylalanine, (L-ala)-isomerMeSH
N-Methylalanine, (beta-ala)-isomerMeSH
Chemical FormulaC4H9NO2
Average Molecular Weight103.121
Monoisotopic Molecular Weight103.063328534
IUPAC Name2-(methylamino)propanoic acid
Traditional Name2-(methylamino)propanoic acid
CAS Registry NumberNot Available
SMILES
CNC(C)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)
InChI KeyGDFAOVXKHJXLEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2.6ALOGPS
logP-2.6ChemAxon
logS0.54ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.27 m³·mol⁻¹ChemAxon
Polarizability10.44 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
DeepCCS[M+H]+127.27530932474
DeepCCS[M-H]-124.47730932474
DeepCCS[M-2H]-160.84330932474
DeepCCS[M+Na]+135.37130932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-DL-alanineCNC(C)C(O)=O1831.9Standard polar33892256
N-Methyl-DL-alanineCNC(C)C(O)=O964.8Standard non polar33892256
N-Methyl-DL-alanineCNC(C)C(O)=O982.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methyl-DL-alanine,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1175.0Semi standard non polar33892256
N-Methyl-DL-alanine,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1130.9Standard non polar33892256
N-Methyl-DL-alanine,2TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1201.2Standard polar33892256
N-Methyl-DL-alanine,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1619.0Semi standard non polar33892256
N-Methyl-DL-alanine,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1601.6Standard non polar33892256
N-Methyl-DL-alanine,2TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1520.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-fa8da1c5a9b3b07b10952021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-DL-alanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4377
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]