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Showing metabocard for N-Methylalanine (HMDB0094692)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:18:32 UTC
Update Date2023-02-21 17:31:14 UTC
HMDB IDHMDB0094692
Secondary Accession Numbers
  • HMDB94692
Metabolite Identification
Common NameN-Methylalanine
DescriptionN-Methylalanine, also known as (S)-2-methylaminopropanoate or N-methyl-L-alanine, is classified as an alanine or an alanine derivative. Alanines 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-Methylalanine is considered to be soluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1677000674
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094692 (N-Methylalanine)


  Mrv1652305062021442D          

  8  7  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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
    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 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
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
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3D MOL for HMDB0094692 (N-Methylalanine)

HMDB0094692
     RDKit          3D
N-Methylalanine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.2025    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.2665    1.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.4068    0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0916    0.8216   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -0.6053    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.6422    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7506   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7146    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.7836   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.8253    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5339    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.2770   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.2045   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.5693   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.6319   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.0624   -1.1855 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  6
  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 HMDB0094692 (N-Methylalanine)


  Mrv1652305062021442D          

  8  7  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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
    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 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
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0094692

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(NC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
GDFAOVXKHJXLEI-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.451094370205354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
N-methylalanine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094692 (N-Methylalanine)

HMDB0094692
     RDKit          3D
N-Methylalanine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.2025    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -0.2665    1.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -0.4068    0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0916    0.8216   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -0.6053    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.6422    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7506   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7146    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -0.7836   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.8253    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.5339    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -1.2770   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    1.2045   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    0.5693   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.6319   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.0624   -1.1855 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  6
  4 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0094692 (N-Methylalanine)

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+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
HETATM    8  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    5    8                                             
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0094692 (N-Methylalanine)

COMPND    HMDB0094692
HETATM    1  C1  UNL     1      -1.908  -0.203   0.910  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.532  -0.266   1.290  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.269  -0.407   0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.092   0.822  -0.739  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.694  -0.605   0.384  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.087  -0.642   1.558  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.578  -0.751  -0.655  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.514  -0.715   1.706  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.076  -0.784  -0.036  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.267   0.825   0.817  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.227   0.534   1.886  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.134  -1.277  -0.448  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.965   1.205  -0.705  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.297   0.569  -1.795  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.731   1.632  -0.372  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.876   0.062  -1.186  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 HMDB0094692 (N-Methylalanine)

[H][C@@](C)(NC)C(O)=O
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INCHI for HMDB0094692 (N-Methylalanine)

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Methylaminopropanoic acidChEBI
(S)-2-MethylaminopropanoateGenerator
N-Methylalanine hydrochloride, (DL-ala)-isomerHMDB
N-Methylalanine, (L-ala)-isomerHMDB
N-Methylalanine hydrobromide, (L-ala)-isomerHMDB
N-Methylalanine, (beta-ala)-isomerHMDB
N-MethylalanineChEBI
Chemical FormulaC4H9NO2
Average Molecular Weight103.1198
Monoisotopic Molecular Weight103.063328537
IUPAC Name(2S)-2-(methylamino)propanoic acid
Traditional NameN-methylalanine
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(NC)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
InChI KeyGDFAOVXKHJXLEI-VKHMYHEASA-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
  • L-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Polarizability10.45 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]+121.47231661259
DarkChem[M-H]-117.12731661259
DeepCCS[M+H]+118.99830932474
DeepCCS[M-H]-115.76530932474
DeepCCS[M-2H]-152.56330932474
DeepCCS[M+Na]+127.69230932474
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-Methylalanine[H][C@@](C)(NC)C(O)=O1724.7Standard polar33892256
N-Methylalanine[H][C@@](C)(NC)C(O)=O960.6Standard non polar33892256
N-Methylalanine[H][C@@](C)(NC)C(O)=O985.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methylalanine,1TMS,isomer #1CN[C@@H](C)C(=O)O[Si](C)(C)C987.1Semi standard non polar33892256
N-Methylalanine,1TMS,isomer #2C[C@@H](C(=O)O)N(C)[Si](C)(C)C1124.1Semi standard non polar33892256
N-Methylalanine,2TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1172.8Semi standard non polar33892256
N-Methylalanine,2TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1138.0Standard non polar33892256
N-Methylalanine,2TMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C)N(C)[Si](C)(C)C1208.4Standard polar33892256
N-Methylalanine,1TBDMS,isomer #1CN[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C1221.3Semi standard non polar33892256
N-Methylalanine,1TBDMS,isomer #2C[C@@H](C(=O)O)N(C)[Si](C)(C)C(C)(C)C1382.3Semi standard non polar33892256
N-Methylalanine,2TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1622.7Semi standard non polar33892256
N-Methylalanine,2TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1619.4Standard non polar33892256
N-Methylalanine,2TBDMS,isomer #1C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C1527.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylalanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-e7dc9fe637e9fff7c20e2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylalanine GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9000000000-8bdcb5d04464897250ab2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 10V, Negative-QTOFsplash10-0udi-3900000000-26a83547c1e0e5e50ce72017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 20V, Negative-QTOFsplash10-0zfr-9700000000-20aad122eb884e8f68302017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 40V, Negative-QTOFsplash10-0a4i-9000000000-6cd8eeb80cbf0b87f7e72017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 10V, Positive-QTOFsplash10-0zg0-9400000000-dad899b8713c6c4a29362017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 20V, Positive-QTOFsplash10-0a4i-9000000000-99e445e624c74e3780e12017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 40V, Positive-QTOFsplash10-054o-9000000000-6b7693a6a5f666393b442017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 10V, Negative-QTOFsplash10-0udi-0900000000-c6c4786dc55d4cc4167c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 20V, Negative-QTOFsplash10-0udi-7900000000-cd7a6a4328d376cc64d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 40V, Negative-QTOFsplash10-0006-9000000000-41b0522e69fbe76fb92c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 10V, Positive-QTOFsplash10-0a4i-9000000000-130f8f9626a6746e16552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 20V, Positive-QTOFsplash10-0a4i-9000000000-130f8f9626a6746e16552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylalanine 40V, Positive-QTOFsplash10-0a4i-9000000000-23b342779a79d69706692021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 IDC02721
BioCyc IDCPD-298
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5288725
PDB IDMAA
ChEBI ID17519
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. Kung HF, Wagner C: The enzymatic synthesis of N-methylalanine. Biochim Biophys Acta. 1970 Mar 24;201(3):513-6. [PubMed:4314464 ]