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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:40 UTC

Update Date

2021-09-14 15:36:53 UTC

HMDB ID

HMDB0028831

Secondary Accession Numbers

HMDB0062553
HMDB28831
HMDB62553

Metabolite Identification

Common Name

Glutamyltyrosine

Description

Glutamyltyrosine is a dipeptide composed of glutamate and tyrosine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Glutamyltyrosine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0028831
     RDKit          3D
Glutamyltyrosine
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.4066   -0.7768    1.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.4746    1.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5952    1.4512    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    1.0847   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.1019   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.2618   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -0.0053   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.3018    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.3237    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.8889    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.9035    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5720   -0.1102    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.0513    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    0.9106   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.9471   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -0.0196   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624    0.0338   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -1.0050    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.0224    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.5357   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2458   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.4991   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.5960    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.0403    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.9745    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.4306    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    1.7756    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.9419   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8918   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    0.7110    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.7449    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.9916    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.9377    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.4734    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.6842   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.7300   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -0.4590   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -1.7635    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.8299    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2791   -2.5675 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
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
M  END


  Mrv1652303032020272D          

 22 22  0  0  0  0            999 V2000
 2500.1774 2501.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8923 2500.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8923 2500.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6133 2499.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3282 2500.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6133 2498.7978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8984 2498.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1836 2498.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4687 2498.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7539 2498.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4687 2497.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3282 2498.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6071 2501.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3220 2500.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6071 2502.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3159 2499.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4621 2500.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7478 2501.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0332 2500.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0332 2500.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7477 2499.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4621 2500.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028831

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1

> <INCHI_KEY>
YSWHPLCDIMUKFE-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.306

> <EXACT_MASS>
310.116486308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.553704790560225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.7174016991533407

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.960805191352627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.165447731298546

> <JCHEM_PKA_STRONGEST_BASIC>
8.413060628824018

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
75.18500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028831
     RDKit          3D
Glutamyltyrosine
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.4066   -0.7768    1.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.4746    1.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5952    1.4512    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    1.0847   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.1019   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.2618   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -0.0053   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.3018    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.3237    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.8889    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.9035    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5720   -0.1102    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.0513    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    0.9106   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.9471   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -0.0196   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624    0.0338   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -1.0050    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.0224    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.5357   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2458   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.4991   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.5960    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.0403    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.9745    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.4306    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    1.7756    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.9419   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8918   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    0.7110    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.7449    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.9916    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.9377    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.4734    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.6842   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.7300   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -0.4590   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -1.7635    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.8299    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2791   -2.5675 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
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0    4666.9984669.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4668.3324668.250   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    4668.3324666.709   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    4669.6784665.963   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4671.0134666.732   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4669.6784664.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4668.3444663.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4667.0094664.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4665.6754663.650   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4664.3414664.423   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4665.6754662.109   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    4671.0134663.650   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    4669.6674669.019   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4671.0014668.250   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4669.6674670.560   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4661.6564665.937   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4665.6634668.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4664.3294669.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4662.9954668.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4662.9954666.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4664.3294665.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4665.6634666.709   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   20                                                            
CONECT   17   18   22    1                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   16                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0028831
HETATM    1  N1  UNL     1       3.407  -0.777   1.899  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.812   0.475   1.613  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.595   1.451   0.819  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.017   1.085  -0.544  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.890  -0.102  -0.555  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.477  -1.262  -0.805  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.254  -0.005  -0.283  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.481   0.302   0.982  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.967   1.324   0.400  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.722  -0.889   0.961  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.577  -0.904   0.284  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.572  -0.110   1.039  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.912  -0.051   0.446  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.336   0.911  -0.444  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.591   0.947  -0.989  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.482  -0.020  -0.636  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.762   0.034  -1.204  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.118  -1.005   0.248  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.829  -1.022   0.792  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.394  -0.536  -1.126  1.00  0.00           C  
HETATM   21  O5  UNL     1       0.703  -0.246  -1.671  1.00  0.00           O  
HETATM   22  O6  UNL     1      -1.513  -0.499  -1.948  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.021  -1.596   1.403  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.344  -1.040   2.929  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.678   0.975   2.637  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.022   2.431   0.758  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.525   1.776   1.392  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.568   1.942  -1.005  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.149   0.892  -1.218  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.669   0.711   0.282  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.089  -1.745   1.436  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.884  -1.992   0.263  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.211   0.938   1.129  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.606  -0.473   2.109  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.636   1.684  -0.730  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.900   1.730  -1.699  1.00  0.00           H  
HETATM   37  H15 UNL     1      -6.888  -0.459  -2.069  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.822  -1.763   0.525  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.594  -1.830   1.491  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.762  -1.279  -2.568  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    8   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6    7
CONECT    7   30
CONECT    8    9    9   10
CONECT   10   11   31
CONECT   11   12   20   32
CONECT   12   13   33   34
CONECT   13   14   14   19
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   18
CONECT   17   37
CONECT   18   19   19   38
CONECT   19   39
CONECT   20   21   21   22
CONECT   22   40
END

HMDB0028831
     RDKit          3D
Glutamyltyrosine
 40 40  0  0  0  0  0  0  0  0999 V2000
    3.4066   -0.7768    1.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.4746    1.6134 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5952    1.4512    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    1.0847   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -0.1019   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.2618   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -0.0053   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.3018    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.3237    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.8889    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -0.9035    0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5720   -0.1102    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.0513    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    0.9106   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.9471   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822   -0.0196   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624    0.0338   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -1.0050    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.0224    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -0.5357   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2458   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126   -0.4991   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.5960    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.0403    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.9745    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.4306    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    1.7756    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.9419   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8918   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    0.7110    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.7449    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.9916    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.9377    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.4734    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    1.6842   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.7300   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8880   -0.4590   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -1.7635    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.8299    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -1.2791   -2.5675 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
  5  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  6
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Glu-tyr	ChEBI
alpha-Glutamyltyrosine	ChEBI
alpha-L-Glu-L-tyr	ChEBI
E-Y	ChEBI
EY	ChEBI
L-Glu-L-tyr	ChEBI
a-Glu-tyr	Generator
Α-glu-tyr	Generator
a-Glutamyltyrosine	Generator
Α-glutamyltyrosine	Generator
a-L-Glu-L-tyr	Generator
Α-L-glu-L-tyr	Generator
Α-L-glutamyl-L-tyrosine	HMDB
L-Α-glutamyl-L-tyrosine	HMDB
N-Α-glutamyltyrosine	HMDB
N-Α-L-glutamyl-L-tyrosine	HMDB
N-L-Α-glutamyltyrosine	HMDB
N-L-Α-glutamyl-L-tyrosine	HMDB
alpha-L-Glutamyl-L-tyrosine	HMDB
L-alpha-Glutamyl-L-tyrosine	HMDB
N-alpha-Glutamyltyrosine	HMDB
N-alpha-L-Glutamyl-L-tyrosine	HMDB
N-L-alpha-Glutamyltyrosine	HMDB
N-L-alpha-Glutamyl-L-tyrosine	HMDB
NSC 523821	HMDB
Glu-tyr	HMDB
L-Glutamyl-L-tyrosine	HMDB
N-Glutamyltyrosine	HMDB
N-L-Glutamyl-L-tyrosine	HMDB
Glutamyl-tyrosine	HMDB
Glutamic acid tyrosine dipeptide	HMDB
Glutamate tyrosine dipeptide	HMDB
Glutamic acid-tyrosine dipeptide	HMDB
Glutamate-tyrosine dipeptide	HMDB
e-Y dipeptide	HMDB
EY dipeptide	HMDB
Glutamyltyrosine	HMDB, ChEBI

Chemical Formula

C₁₄H₁₈N₂O₆

Average Molecular Weight

310.306

Monoisotopic Molecular Weight

310.116486308

IUPAC Name

(4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

Traditional Name

(4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

3422-39-7

SMILES

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

InChI Identifier

InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1

InChI Key

YSWHPLCDIMUKFE-QWRGUYRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Phenol
Hydroxy fatty acid
N-acyl-amine
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxygen compound
Organic oxide
Organopnictogen compound
Primary amine
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73513 )

Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028831)

Exogenous

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

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	-2.7	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.89 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	8.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	75.18 m³·mol⁻¹	ChemAxon
Polarizability	30.55 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
DeepCCS	[M+H]+	172.417	30932474
DeepCCS	[M-H]-	170.059	30932474
DeepCCS	[M-2H]-	203.861	30932474
DeepCCS	[M+Na]+	179.088	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.3	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	171.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.88 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7165 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	313.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	733.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	286.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	842.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	611.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	203.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	838.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	443.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	351.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutamyltyrosine	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4329.5	Standard polar	33892256
Glutamyltyrosine	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2438.3	Standard non polar	33892256
Glutamyltyrosine	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3152.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamyltyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2905.6	Semi standard non polar	33892256
Glutamyltyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)C=C1	2913.0	Semi standard non polar	33892256
Glutamyltyrosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(=O)O	2900.1	Semi standard non polar	33892256
Glutamyltyrosine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2973.1	Semi standard non polar	33892256
Glutamyltyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2876.8	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2845.9	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3097.0	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2886.6	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2822.2	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2905.7	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2770.9	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CCC(=O)O	2848.6	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2922.5	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C)C=C1	2830.2	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2917.7	Semi standard non polar	33892256
Glutamyltyrosine,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2805.1	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2819.7	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2995.2	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2860.0	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2966.6	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2822.3	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2980.6	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2879.4	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2803.4	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2821.7	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2713.7	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2960.2	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2812.3	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2892.3	Semi standard non polar	33892256
Glutamyltyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2810.3	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2868.9	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2772.8	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2972.2	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2916.9	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2949.6	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2924.1	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2778.3	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2725.4	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2980.3	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2876.7	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2844.7	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2820.2	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2921.6	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2894.6	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2774.7	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2829.2	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2933.3	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2943.5	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2983.1	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2859.3	Standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2844.7	Semi standard non polar	33892256
Glutamyltyrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2807.9	Standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2958.6	Semi standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2877.7	Standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2840.6	Semi standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2820.4	Standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2993.4	Semi standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2924.3	Standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2943.4	Semi standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2933.7	Standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2991.7	Semi standard non polar	33892256
Glutamyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2909.0	Standard non polar	33892256
Glutamyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3023.4	Semi standard non polar	33892256
Glutamyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2925.5	Standard non polar	33892256
Glutamyltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3177.4	Semi standard non polar	33892256
Glutamyltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)C=C1	3169.4	Semi standard non polar	33892256
Glutamyltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(=O)O	3176.9	Semi standard non polar	33892256
Glutamyltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3212.2	Semi standard non polar	33892256
Glutamyltyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3147.8	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3402.1	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3518.5	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3363.0	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3320.5	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3374.9	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3305.8	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CCC(=O)O	3368.0	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3413.8	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3359.5	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3377.3	Semi standard non polar	33892256
Glutamyltyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	3307.0	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3576.3	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3745.1	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3613.1	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.0	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3498.0	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3664.5	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3626.2	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3500.4	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3465.3	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3692.0	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3517.2	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3596.6	Semi standard non polar	33892256
Glutamyltyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	3563.4	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3771.9	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3448.2	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3936.2	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3542.7	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3847.2	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.7	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3766.5	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.5	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3985.3	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.4	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3822.9	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3470.5	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3869.0	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.5	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.3	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3486.6	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.6	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.8	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3957.4	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3504.7	Standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.0	Semi standard non polar	33892256
Glutamyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3460.9	Standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4166.7	Semi standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.4	Standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3963.6	Semi standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.1	Standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4166.4	Semi standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3681.4	Standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4042.1	Semi standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.0	Standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.6	Semi standard non polar	33892256
Glutamyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3674.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamyltyrosine 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 - Glutamyltyrosine 10V, Positive-QTOF	splash10-01qc-1893000000-42a2d03158c20993cf24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 20V, Positive-QTOF	splash10-001i-3920000000-1a0f42d212bd87cb6284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 40V, Positive-QTOF	splash10-0a4i-9800000000-52e593b73bc5ddb14c58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 10V, Negative-QTOF	splash10-0a4i-0489000000-297e54e5f9b715b4f48b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 20V, Negative-QTOF	splash10-0apj-1981000000-8ea330f053166dbb4198	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 40V, Negative-QTOF	splash10-05x0-7900000000-1a6c36340aa0bf007486	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 10V, Positive-QTOF	splash10-03ei-0924000000-80698348d87e008f6cae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 20V, Positive-QTOF	splash10-001r-9500000000-924656cb075bc0f1a518	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 40V, Positive-QTOF	splash10-0a4i-9100000000-554e8f46397a2fecfb46	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 10V, Negative-QTOF	splash10-0a59-0928000000-076b81c9f3a5937c40e1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 20V, Negative-QTOF	splash10-0059-2920000000-78558e667e343e5a5227	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamyltyrosine 40V, Negative-QTOF	splash10-00di-9600000000-f8a49b0c75633b5d5615	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005571

KNApSAcK ID

Not Available

Chemspider ID

449883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

515717

PDB ID

Not Available

ChEBI ID

73513

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

Jeffrey RF, MacDonald TM, Lee MR: A comparison of the renal actions of gamma-L-glutamyl-L-dopa and gamma-L-glutamyl-L-tyrosine in normal man. Clin Sci (Lond). 1988 Jan;74(1):37-40. [PubMed:3123118 ]
Saville MK, Houslay MD: The role of polybasic compounds in determining the tyrosyl phosphorylation of calmodulin by the human insulin receptor. Cell Signal. 1993 Nov;5(6):709-25. [PubMed:8130075 ]
Ichishima E, Yamane A, Nitta T, Kinoshita M, Nikkuni S: Production of a new type of acid carboxypeptidase of molds of the Aspergillus niger group. Appl Microbiol. 1973 Sep;26(3):327-31. [PubMed:4796163 ]
Sadiq S, Berndt TJ, Nath KA, Knox FG: Effect of gamma-L-glutamyl-L-dopa on phosphate excretion. J Lab Clin Med. 2000 Jan;135(1):52-6. [PubMed:10638694 ]
Izaddoost M, Harris BG, Gracy RW: Structure and toxicity of alkaloids and amino acids of Sophora secundiflora. J Pharm Sci. 1976 Mar;65(3):352-4. [PubMed:1263081 ]
Kwok CF, Jap TS, Ho LT: Changes of insulin receptor in aortic endothelial cells from diabetic rats. Diabetes Res. 1990 May;14(1):27-31. [PubMed:1966886 ]
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Showing metabocard for Glutamyltyrosine (HMDB0028831)

MOL for HMDB0028831 (Glutamyltyrosine)

3D MOL for HMDB0028831 (Glutamyltyrosine)

3D SDF for HMDB0028831 (Glutamyltyrosine)

3D-SDF for HMDB0028831 (Glutamyltyrosine)

PDB for HMDB0028831 (Glutamyltyrosine)

3D PDB for HMDB0028831 (Glutamyltyrosine)

SMILES for HMDB0028831 (Glutamyltyrosine)

INCHI for HMDB0028831 (Glutamyltyrosine)

Structure for HMDB0028831 (Glutamyltyrosine)

3D Structure for HMDB0028831 (Glutamyltyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra