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Showing metabocard for N-methylphenylalanine (HMDB0029224)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-08 21:41:56 UTC
Update Date2023-02-21 17:18:41 UTC
HMDB IDHMDB0029224
Secondary Accession Numbers
  • HMDB29224
Metabolite Identification
Common NameN-methylphenylalanine
Description2-(methylamino)-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-(methylamino)-3-phenylpropanoic acid.
Structure
Data?1676999921
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029224 (N-methylphenylalanine)

  Mrv0541 09081221412D          

 13 13  0  0  0  0            999 V2000
   -1.0607   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    2.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0029224 (N-methylphenylalanine)

HMDB0255178
     RDKit          3D
N-Methyl-L-phenylalanine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4269    1.6459    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.2191    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -0.3563    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.0133   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -0.1046   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.1193   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.9681    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2819    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.3486    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.2126   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.8445    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -2.5598    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.2065   -1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.6885    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.3270    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.8759    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.1881   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.4074    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.9321   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.8171   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.1445   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -1.7998    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.4876    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.3670    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    2.0743   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -2.3074   -2.0170 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0029224 (N-methylphenylalanine)

  Mrv0541 09081221412D          

 13 13  0  0  0  0            999 V2000
   -1.0607   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    2.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029224

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)

> <INCHI_KEY>
SCIFESDRCALIIM-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.996472405280045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-0.9612176710060121

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.109027391253625

> <JCHEM_PKA_STRONGEST_BASIC>
10.487503412750364

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
49.890899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylalaninenmethyl

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029224 (N-methylphenylalanine)

HMDB0255178
     RDKit          3D
N-Methyl-L-phenylalanine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.4269    1.6459    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.2191    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -0.3563    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.0133   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -0.1046   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.1193   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.9681    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2819    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.3486    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    1.2126   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.8445    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -2.5598    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -2.2065   -1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.6885    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.3270    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.8759    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.1881   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -0.4074    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.9321   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -0.8171   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.1445   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -1.7998    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.4876    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    2.3670    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    2.0743   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -2.3074   -2.0170 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0029224 (N-methylphenylalanine)

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.980  -0.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.314  -1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.314  -2.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.980  -3.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.646  -2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.646  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.980   0.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.891   2.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.198   3.113   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.738   3.113   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.198   4.653   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.443   1.254   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.983   1.254   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0029224 (N-methylphenylalanine)

COMPND    HMDB0029224
HETATM    1  C1  UNL     1      -2.816  -0.273   1.174  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.628  -0.648   0.428  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.193   0.519  -0.298  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.048   0.262  -1.124  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.198  -0.162  -0.308  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.442  -1.487  -0.040  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.510  -1.917   0.721  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.363  -0.960   1.229  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.160   0.378   0.988  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.064   0.774   0.211  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.268   0.927  -1.233  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.363   0.334  -1.350  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.049   2.037  -2.032  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.774  -0.691   2.218  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.928   0.820   1.266  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.734  -0.676   0.727  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.870  -1.427  -0.215  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.021   1.353   0.398  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.242   1.211  -1.689  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.203  -0.493  -1.896  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.788  -2.252  -0.428  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.710  -2.956   0.936  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.198  -1.269   1.821  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.847   1.095   1.401  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.956   1.840   0.055  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.678   2.019  -2.959  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4   11   18
CONECT    4    5   19   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   25
CONECT   11   12   12   13
CONECT   13   26
END
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SMILES for HMDB0029224 (N-methylphenylalanine)

CNC(CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0029224 (N-methylphenylalanine)

InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methylamino)-3-phenylpropanoateGenerator
Chemical FormulaC10H13NO2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
IUPAC Name2-(methylamino)-3-phenylpropanoic acid
Traditional Namephenylalaninenmethyl
CAS Registry NumberNot Available
SMILES
CNC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
InChI KeySCIFESDRCALIIM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3846742
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