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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:27:45 UTC

Update Date

2021-09-26 22:58:25 UTC

HMDB ID

HMDB0248234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Methyltyrosine methyl ester

Description

Methyl (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate, also known as a-methyltyrosine methyl ester, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on Methyl (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-methyltyrosine methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Methyltyrosine methyl ester 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248234
     RDKit          3D
alpha-Methyltyrosine methyl ester
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6042    1.6635    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    0.8155    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.5010    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.8523    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -1.3932   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.8419   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.6727    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.6889   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.1467    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.2693    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7578   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    2.9025   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.0995   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.0226   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    1.3025    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.7252    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.5713    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.9762   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.2407   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.4339   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -2.9555    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.4169   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.2014    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -2.4092   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -0.2010    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.7876    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    3.8158   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.5000   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.5240   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309112103282D          

 15 15  0  0  0  0            999 V2000
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248234

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(C)(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,13H,7,12H2,1-2H3

> <INCHI_KEY>
WYJJUDJUEGRXHZ-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.027971744402926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.3527096733333335

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.506129396268374

> <JCHEM_PKA_STRONGEST_BASIC>
7.243714822523386

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
56.579600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248234
     RDKit          3D
alpha-Methyltyrosine methyl ester
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6042    1.6635    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    0.8155    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.5010    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.8523    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -1.3932   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.8419   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.6727    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.6889   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.1467    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.2693    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7578   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    2.9025   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.0995   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.0226   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    1.3025    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.7252    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.5713    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.9762   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.2407   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.4339   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -2.9555    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.4169   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.2014    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -2.4092   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -0.2010    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.7876    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    3.8158   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.5000   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.5240   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.770   5.954   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11   15                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0248234
HETATM    1  C1  UNL     1       1.604   1.663   2.096  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.197   0.815   1.031  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.670  -0.501   0.927  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.470  -0.852   1.843  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.266  -1.393  -0.161  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.760  -0.842  -1.475  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.964  -2.673   0.044  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.209  -1.689  -0.210  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.053  -0.507  -0.384  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.505   0.147   0.741  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.304   1.269   0.694  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.666   1.758  -0.543  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.481   2.903  -0.631  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.211   1.100  -1.665  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.412  -0.023  -1.620  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.625   1.303   2.390  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.620   2.725   1.794  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.962   1.571   2.982  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.851  -0.976  -1.608  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.557   0.241  -1.586  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.292  -1.434  -2.315  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.837  -2.956   1.036  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.538  -3.417  -0.575  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.507  -2.201   0.727  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.373  -2.409  -1.037  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.248  -0.201   1.755  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.663   1.788   1.577  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.009   3.816  -0.669  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.507   1.500  -2.628  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.066  -0.524  -2.529  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7    8
CONECT    6   19   20   21
CONECT    7   22   23
CONECT    8    9   24   25
CONECT    9   10   10   15
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   15   29
CONECT   15   30
END

HMDB0248234
     RDKit          3D
alpha-Methyltyrosine methyl ester
 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6042    1.6635    2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    0.8155    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.5010    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.8523    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -1.3932   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.8419   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.6727    0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.6889   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.1467    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    1.2693    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.7578   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    2.9025   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    1.0995   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.0226   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    1.3025    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    2.7252    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.5713    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.9762   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.2407   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.4339   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -2.9555    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.4169   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.2014    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -2.4092   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -0.2010    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.7876    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    3.8158   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.5000   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.5240   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid	Generator
a-Methyltyrosine methyl ester	HMDB
Α-methyltyrosine methyl ester	HMDB
alpha-Methyl-p-tyrosine methyl ester	HMDB
alpha-Methyl-para-tyrosine methyl ester	HMDB
alpha-Methyltyrosine methyl ester, (DL)-isomer	HMDB
alpha-Methyltyrosine methyl ester, (L)-isomer	HMDB
alpha-Methyltyrosine methyl ester, hydrochloride, (DL)-isomer	HMDB
alpha-Methyltyrosine methyl ester, monohydrochloride	HMDB

Chemical Formula

C₁₁H₁₅NO₃

Average Molecular Weight

209.245

Monoisotopic Molecular Weight

209.105193347

IUPAC Name

methyl 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

Traditional Name

methyl 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(N)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H15NO3/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,13H,7,12H2,1-2H3

InChI Key

WYJJUDJUEGRXHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Aralkylamine
Phenol
Fatty acyl
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	1.35	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.58 m³·mol⁻¹	ChemAxon
Polarizability	22.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.091	30932474
DeepCCS	[M-H]-	147.733	30932474
DeepCCS	[M-2H]-	181.264	30932474
DeepCCS	[M+Na]+	156.184	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.8	32859911
AllCCS	[M+Na]+	152.8	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.6	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Methyltyrosine methyl ester,1TMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C)C=C1	1802.6	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C)C=C1	1839.5	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2476.2	Standard polar	33892256
alpha-Methyltyrosine methyl ester,1TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C	1944.1	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C	1869.6	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C	2501.3	Standard polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1891.8	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1878.5	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2180.8	Standard polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2079.7	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2058.7	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2409.6	Standard polar	33892256
alpha-Methyltyrosine methyl ester,3TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2085.5	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,3TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2004.4	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,3TMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2141.9	Standard polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2052.8	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2084.9	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #1	COC(=O)C(C)(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2585.4	Standard polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2150.2	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2110.0	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,1TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2509.2	Standard polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2368.3	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2311.9	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2409.1	Standard polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2514.5	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2456.6	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,2TBDMS,isomer #2	COC(=O)C(C)(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2497.9	Standard polar	33892256
alpha-Methyltyrosine methyl ester,3TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.3	Semi standard non polar	33892256
alpha-Methyltyrosine methyl ester,3TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2590.6	Standard non polar	33892256
alpha-Methyltyrosine methyl ester,3TBDMS,isomer #1	COC(=O)C(C)(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2430.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyltyrosine methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-64fb7da36001153324bb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyltyrosine methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Methyltyrosine methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 10V, Positive-QTOF	splash10-0w29-0940000000-233e6009fe3cf4df770f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 20V, Positive-QTOF	splash10-0pc0-1900000000-45628048586b646bbcfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 40V, Positive-QTOF	splash10-0a6u-9600000000-37a507f5e171af4a5399	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 10V, Negative-QTOF	splash10-0a4i-2960000000-7df015569cc19adf5f8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 20V, Negative-QTOF	splash10-001i-7900000000-614d9010e20ffda57eb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Methyltyrosine methyl ester 40V, Negative-QTOF	splash10-0536-7900000000-8e374aacf140ea31e168	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2112

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for alpha-Methyltyrosine methyl ester (HMDB0248234)

MOL for HMDB0248234 (alpha-Methyltyrosine methyl ester)

3D MOL for HMDB0248234 (alpha-Methyltyrosine methyl ester)

3D SDF for HMDB0248234 (alpha-Methyltyrosine methyl ester)

3D-SDF for HMDB0248234 (alpha-Methyltyrosine methyl ester)

PDB for HMDB0248234 (alpha-Methyltyrosine methyl ester)

3D PDB for HMDB0248234 (alpha-Methyltyrosine methyl ester)

SMILES for HMDB0248234 (alpha-Methyltyrosine methyl ester)

INCHI for HMDB0248234 (alpha-Methyltyrosine methyl ester)

Structure for HMDB0248234 (alpha-Methyltyrosine methyl ester)

3D Structure for HMDB0248234 (alpha-Methyltyrosine methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra