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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 21:15:42 UTC

Update Date

2021-09-14 15:20:06 UTC

HMDB ID

HMDB0006049

Secondary Accession Numbers

HMDB06049

Metabolite Identification

Common Name

O-Phosphotyrosine

Description

O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088 ). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161 ). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059 ).

Structure

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

HMDB0006049
     RDKit          3D
O-Phosphotyrosine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2204    1.2740   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.4886   -0.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8724    1.3076   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.5840   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.1423    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.8042    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.7530   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.4385   -0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.6294   -0.0620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3982   -0.4776   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.5210    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.9006    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.0288   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6375   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.7393    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.8942    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -1.7472    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    2.2208   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    0.8134   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.2417   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    2.2748   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.5962    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2128    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.3799    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.0032    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.4668   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.0114   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2099   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.2561    0.9567 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END


  Mrv0541 02231215512D          

 17 17  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006049

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

> <INCHI_KEY>
DCWXELXMIBXGTH-QMMMGPOBSA-N

> <FORMULA>
C9H12NO6P

> <MOLECULAR_WEIGHT>
261.1684

> <EXACT_MASS>
261.040223633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.704776478761705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.5143896732647013

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.211879436724744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.378403704180167

> <JCHEM_PKA_STRONGEST_BASIC>
9.464764081747811

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
57.9701

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonotyrosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006049
     RDKit          3D
O-Phosphotyrosine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2204    1.2740   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.4886   -0.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8724    1.3076   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.5840   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.1423    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.8042    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.7530   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.4385   -0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.6294   -0.0620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3982   -0.4776   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.5210    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.9006    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.0288   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6375   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.7393    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.8942    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -1.7472    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    2.2208   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    0.8134   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.2417   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    2.2748   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.5962    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2128    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.3799    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.0032    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.4668   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.0114   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2099   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.2561    0.9567 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7   14                                                       
CONECT   14   13    4                                                       
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0006049
HETATM    1  N1  UNL     1      -4.220   1.274  -0.651  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.045   0.489  -0.753  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.872   1.308  -0.252  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.582   0.584  -0.308  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.117  -0.142   0.766  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.089  -0.804   0.665  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.845  -0.753  -0.499  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.054  -1.439  -0.548  1.00  0.00           O  
HETATM    9  P1  UNL     1       4.479  -0.629  -0.062  1.00  0.00           P  
HETATM   10  O2  UNL     1       5.398  -0.478  -1.243  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.222  -1.521   1.154  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.102   0.901   0.591  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.380  -0.029  -1.567  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.167   0.638  -1.467  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.211  -0.739   0.053  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.245  -0.894   0.724  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.253  -1.747   0.099  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.198   2.221  -0.978  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.089   0.813  -0.452  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.905   0.242  -1.844  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.819   2.275  -0.825  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.027   1.596   0.807  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.666  -0.213   1.701  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.457  -1.380   1.516  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.584  -2.003   1.712  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.795   1.467  -0.178  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.972   0.011  -2.478  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.179   1.210  -2.341  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.117  -2.256   0.957  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   15   20
CONECT    3    4   21   22
CONECT    4    5    5   14
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   25
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   16   17
CONECT   17   29
END

HMDB0006049
     RDKit          3D
O-Phosphotyrosine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.2204    1.2740   -0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.4886   -0.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8724    1.3076   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.5840   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -0.1423    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.8042    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.7530   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.4385   -0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.6294   -0.0620 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3982   -0.4776   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.5210    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.9006    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.0288   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6375   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.7393    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.8942    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -1.7472    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978    2.2208   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    0.8134   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    0.2417   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    2.2748   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.5962    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.2128    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.3799    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.0032    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.4668   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.0114   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2099   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.2561    0.9567 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 14  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
O-Phospho-L-tyrosine	ChEBI
O-Phosphono-L-tyrosine	ChEBI
Phosphonotyrosine	ChEBI
Phosphotyrosine	ChEBI
Tyrosine phosphate	ChEBI
Tyrosine phosphoric acid	Generator
Tyrosine O phosphate	MeSH
Tyrosine-O-phosphate	MeSH
L-Phosphotyrosine	HMDB
L-3-(4-Hydroxyphenyl)alanine 4'-phosphate	HMDB
L-Tyrosine-O-phosphate	HMDB
phospho-L-Tyrosine	HMDB
Phosphotyrosine (py)	HMDB
Tyrosine O-phosphate	HMDB

Chemical Formula

C₉H₁₂NO₆P

Average Molecular Weight

261.1684

Monoisotopic Molecular Weight

261.040223633

IUPAC Name

(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

Traditional Name

phosphonotyrosine

CAS Registry Number

Not Available

SMILES

N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

InChI Key

DCWXELXMIBXGTH-QMMMGPOBSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Phenyl phosphate
Alpha-amino acid
L-alpha-amino acid
Amphetamine or derivatives
Aryl phosphomonoester
Aryl phosphate
Phenoxy compound
Aralkylamine
Phosphoric acid ester
Monocyclic benzene moiety
Organic phosphoric acid derivative
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:37788 )
L-tyrosine derivative (CHEBI:37788 )
O(4)-phosphotyrosine (CHEBI:37788 )

Ontology

Not Available

Urine (PMID: 7688003)

Non-excretory biofluid

Blood (HMDB: HMDB0006049)

Source

Endogenous

Endogenous (HMDB: HMDB0006049)

Squab (FooDB: FOOD00481)
Pheasant (FooDB: FOOD00430)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Guinea hen (FooDB: FOOD00373)
Velvet duck (FooDB: FOOD00427)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Ostrich (FooDB: FOOD00422)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Tyrosine Biosynthesis (PathBank: SMP0000826)

Cellular process

Cell signaling (HMDB: HMDB0006049)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0006049)

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	MetCCS_train_pos	162.218	30932474
[M+H]+	Not Available	162.843	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000064

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.93 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	22.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	160.893	31661259
DarkChem	[M-H]-	156.12	31661259
DeepCCS	[M+H]+	150.233	30932474
DeepCCS	[M-H]-	147.837	30932474
DeepCCS	[M-2H]-	181.132	30932474
DeepCCS	[M+Na]+	156.158	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Phosphotyrosine	N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O	3275.5	Standard polar	33892256
O-Phosphotyrosine	N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O	2186.0	Standard non polar	33892256
O-Phosphotyrosine	N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O	2491.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
O-Phosphotyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O)C=C1	2312.3	Semi standard non polar	33892256
O-Phosphotyrosine,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@H](N)C(=O)O)C=C1	2428.6	Semi standard non polar	33892256
O-Phosphotyrosine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O	2439.5	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1	2305.6	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1	2323.1	Standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1	3106.9	Standard polar	33892256
O-Phosphotyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C	2339.9	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C	2336.0	Standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C	3057.3	Standard polar	33892256
O-Phosphotyrosine,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C	2388.6	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C	2362.0	Standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C	3216.9	Standard polar	33892256
O-Phosphotyrosine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O	2426.1	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O	2367.9	Standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O	3048.5	Standard polar	33892256
O-Phosphotyrosine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C	2549.9	Semi standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C	2432.7	Standard non polar	33892256
O-Phosphotyrosine,2TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C	3204.4	Standard polar	33892256
O-Phosphotyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2298.7	Semi standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2381.0	Standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2909.7	Standard polar	33892256
O-Phosphotyrosine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2347.2	Semi standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2399.3	Standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2813.3	Standard polar	33892256
O-Phosphotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2474.9	Semi standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2446.2	Standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2924.0	Standard polar	33892256
O-Phosphotyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O	2422.5	Semi standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O	2448.2	Standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O	2803.7	Standard polar	33892256
O-Phosphotyrosine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2527.9	Semi standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2477.4	Standard non polar	33892256
O-Phosphotyrosine,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2916.5	Standard polar	33892256
O-Phosphotyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2371.9	Semi standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2457.4	Standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2640.0	Standard polar	33892256
O-Phosphotyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2488.2	Semi standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2499.5	Standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2747.6	Standard polar	33892256
O-Phosphotyrosine,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2538.3	Semi standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2552.4	Standard non polar	33892256
O-Phosphotyrosine,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2728.3	Standard polar	33892256
O-Phosphotyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2546.9	Semi standard non polar	33892256
O-Phosphotyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2549.9	Standard non polar	33892256
O-Phosphotyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2611.7	Standard polar	33892256
O-Phosphotyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O)C=C1	2603.2	Semi standard non polar	33892256
O-Phosphotyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@H](N)C(=O)O)C=C1	2677.4	Semi standard non polar	33892256
O-Phosphotyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O	2706.8	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	2811.8	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	2748.3	Standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3267.0	Standard polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2871.0	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2758.2	Standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3197.9	Standard polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C(C)(C)C	2877.3	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C(C)(C)C	2760.2	Standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@H](N)C(=O)O)C=C1)O[Si](C)(C)C(C)(C)C	3360.0	Standard polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2946.9	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	2792.0	Standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3236.8	Standard polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3045.2	Semi standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2829.3	Standard non polar	33892256
O-Phosphotyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=C(OP(=O)(O)O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3261.1	Standard polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	2984.4	Semi standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	2932.4	Standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3161.9	Standard polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3059.9	Semi standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2991.5	Standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3121.2	Standard polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.1	Semi standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.2	Standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.2	Standard polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3141.1	Semi standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3001.9	Standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3131.7	Standard polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3279.5	Semi standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3056.8	Standard non polar	33892256
O-Phosphotyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3173.6	Standard polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3230.3	Semi standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3153.2	Standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3059.2	Standard polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)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	3422.6	Semi standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)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	3235.9	Standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O)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	3088.5	Standard polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3475.6	Semi standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3217.8	Standard non polar	33892256
O-Phosphotyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3088.8	Standard polar	33892256
O-Phosphotyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)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	3589.8	Semi standard non polar	33892256
O-Phosphotyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)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	3388.4	Standard non polar	33892256
O-Phosphotyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OP(=O)(O[Si](C)(C)C(C)(C)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	3079.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Phosphotyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kv-9760000000-fac0ad90cc9632ea6e27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Phosphotyrosine GC-MS (1 TMS) - 70eV, Positive	splash10-014i-7490000000-942403f966393fcd98df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Phosphotyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Phosphotyrosine 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 - O-Phosphotyrosine 10V, Positive-QTOF	splash10-02td-1190000000-c4bdb7da24563b4177c3	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 20V, Positive-QTOF	splash10-014j-1790000000-55cef97dac3a8d00ae8e	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 40V, Positive-QTOF	splash10-014i-2900000000-1f6422b48ae626b43485	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 10V, Negative-QTOF	splash10-004i-9030000000-8821df5eb9bab97574d6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 20V, Negative-QTOF	splash10-004i-9110000000-52223829a773b1820856	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 40V, Negative-QTOF	splash10-004i-9000000000-0e7b4ff762027c709269	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 10V, Negative-QTOF	splash10-004i-9060000000-ccb200a7330d4d29af62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 10V, Positive-QTOF	splash10-02t9-0090000000-813cf20537b120ee03f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 20V, Positive-QTOF	splash10-014j-1190000000-30d2bc5ccbdd91a0b720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - O-Phosphotyrosine 40V, Positive-QTOF	splash10-014i-3910000000-6669265710f2d4346cd6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.00073 +/- 0.00005 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	7688003	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01962

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023821

KNApSAcK ID

Not Available

Chemspider ID

28593

KEGG Compound ID

C06501

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tyrosine

METLIN ID

Not Available

PubChem Compound

30819

PDB ID

PTR

ChEBI ID

37788

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

Kataoka H, Nakai K, Katagiri Y, Makita M: Analysis of free and bound O-phosphoamino acids in urine by gas chromatography with flame photometric detection. Biomed Chromatogr. 1993 Jul-Aug;7(4):184-8. [PubMed:7693088 ]
Kataoka H, Nakai K, Makita M: Increase of phosphotyrosine levels in mouse urine and liver during liver regeneration after partial hepatectomy. Biochem Biophys Res Commun. 1994 Jun 15;201(2):909-16. [PubMed:7516161 ]
Munoz GE, Arenas-Diaz G, Marshall SH: Exogenously added free phosphotyrosine induces aggregation of circulating platelets in rabbits. Cell Mol Biol (Noisy-le-grand). 1992 Nov;38(7):719-22. [PubMed:1282059 ]

Showing metabocard for O-Phosphotyrosine (HMDB0006049)

MOL for HMDB0006049 (O-Phosphotyrosine)

3D MOL for HMDB0006049 (O-Phosphotyrosine)

3D SDF for HMDB0006049 (O-Phosphotyrosine)

3D-SDF for HMDB0006049 (O-Phosphotyrosine)

PDB for HMDB0006049 (O-Phosphotyrosine)

3D PDB for HMDB0006049 (O-Phosphotyrosine)

SMILES for HMDB0006049 (O-Phosphotyrosine)

INCHI for HMDB0006049 (O-Phosphotyrosine)

Structure for HMDB0006049 (O-Phosphotyrosine)

3D Structure for HMDB0006049 (O-Phosphotyrosine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra