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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:42 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029103

Secondary Accession Numbers

HMDB29103

Metabolite Identification

Common Name

Tyrosyl-Glutamine

Description

Tyrosyl-Glutamine is a dipeptide composed of tyrosine and glutamine. It 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029103
     RDKit          3D
Tyrosyl-Glutamine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -6.6805   -0.4125   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.8459    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.6065    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.5763   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.4685   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.1405   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.2071   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.1091   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.0319   -2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.1686   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.0410   -2.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.7922    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.7038    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.5026   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    1.3767    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.4638    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    0.3608    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -0.3239    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.2196    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.0420    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.7078    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    1.5579   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327    0.4478   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -1.0012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.2318   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -2.6603   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.2206   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -1.8993    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.0162   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.3226    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.1989   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9316   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.5547   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.8518   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.5080    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.2298   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    2.0112   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.2611    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.0433    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.8456    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    1.8552   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 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
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END


  Mrv1652304062014212D          

 22 22  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029103

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O5/c15-10(7-8-1-3-9(18)4-2-8)13(20)17-11(14(21)22)5-6-12(16)19/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)

> <INCHI_KEY>
UBAQSAUDKMIEQZ-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O5

> <MOLECULAR_WEIGHT>
309.3178

> <EXACT_MASS>
309.132470733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.355630194418907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.187936726220937

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518590388361098

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4742621093488886

> <JCHEM_PKA_STRONGEST_BASIC>
8.020677533374098

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
77.00719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029103
     RDKit          3D
Tyrosyl-Glutamine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -6.6805   -0.4125   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.8459    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.6065    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.5763   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.4685   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.1405   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.2071   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.1091   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.0319   -2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.1686   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.0410   -2.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.7922    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.7038    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.5026   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    1.3767    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.4638    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    0.3608    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -0.3239    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.2196    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.0420    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.7078    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    1.5579   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327    0.4478   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -1.0012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.2318   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -2.6603   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.2206   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -1.8993    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.0162   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.3226    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.1989   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9316   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.5547   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.8518   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.5080    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.2298   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    2.0112   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.2611    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.0433    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.8456    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    1.8552   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 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
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029103
HETATM    1  N1  UNL     1      -6.680  -0.412  -0.105  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.414  -0.846   0.311  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.030  -0.606   1.498  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.537  -1.576  -0.610  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.079  -1.469  -0.347  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.461  -0.140  -0.563  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.022  -0.207  -0.203  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.069  -0.109  -1.241  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.440   0.032  -2.442  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.405  -0.169  -0.956  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.181  -0.041  -2.149  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.781   0.792   0.143  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.260   0.704   0.402  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.169   1.503  -0.249  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.529   1.377   0.028  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.965   0.464   0.942  1.00  0.00           C  
HETATM   17  O3  UNL     1       7.322   0.361   1.196  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.030  -0.324   1.579  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.701  -0.220   1.327  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.008   1.042   0.046  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.370   1.708   0.933  1.00  0.00           O  
HETATM   22  O5  UNL     1      -4.250   1.558  -0.277  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.833   0.448  -0.659  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.514  -1.001   0.165  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.687  -1.232  -1.684  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.872  -2.660  -0.676  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.591  -2.221  -1.051  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.813  -1.899   0.668  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.435  -0.016  -1.706  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.782  -0.323   0.794  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.603  -1.199  -0.549  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.437   0.932  -2.413  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.698  -0.555  -2.924  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.597   1.852  -0.149  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.270   0.508   1.068  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.835   2.230  -0.973  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.254   2.011  -0.489  1.00  0.00           H  
HETATM   38  H16 UNL     1       7.942  -0.261   0.686  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.398  -1.043   2.302  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.960  -0.846   1.834  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.450   1.855  -1.231  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    4
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   20   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   12   31
CONECT   11   32   33
CONECT   12   13   34   35
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21   21   22
CONECT   22   41
END

HMDB0029103
     RDKit          3D
Tyrosyl-Glutamine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -6.6805   -0.4125   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -0.8459    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -0.6065    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -1.5763   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.4685   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.1405   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -0.2071   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.1091   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.0319   -2.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -0.1686   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.0410   -2.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.7922    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.7038    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.5026   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    1.3767    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    0.4638    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    0.3608    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303   -0.3239    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.2196    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.0420    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.7078    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    1.5579   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327    0.4478   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -1.0012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.2318   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -2.6603   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.2206   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -1.8993    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.0162   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.3226    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.1989   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9316   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.5547   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.8518   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.5080    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.2298   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    2.0112   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -0.2611    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.0433    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.8456    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    1.8552   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 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
  6 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Tyrosyl-L-glutamine	HMDB
Tyr-GLN	HMDB
Tyrosine glutamine dipeptide	HMDB
Tyrosine-glutamine dipeptide	HMDB
Tyrosylglutamine	HMDB
Y-Q dipeptide	HMDB
YQ dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	HMDB

Chemical Formula

C₁₄H₁₉N₃O₅

Average Molecular Weight

309.3178

Monoisotopic Molecular Weight

309.132470733

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanoic acid

Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C14H19N3O5/c15-10(7-8-1-3-9(18)4-2-8)13(20)17-11(14(21)22)5-6-12(16)19/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)

InChI Key

UBAQSAUDKMIEQZ-UHFFFAOYSA-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
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0029103)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
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)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

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	-3.19	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	77.01 m³·mol⁻¹	ChemAxon
Polarizability	30.36 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]+	171.661	31661259
DarkChem	[M-H]-	167.38	31661259
DeepCCS	[M+H]+	171.378	30932474
DeepCCS	[M-H]-	169.02	30932474
DeepCCS	[M-2H]-	201.907	30932474
DeepCCS	[M+Na]+	177.472	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.2	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.4	32859911
AllCCS	[M+HCOO]-	171.7	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.	1.89 minutes	32390414
Predicted by Siyang on May 30, 2022	9.537 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	337.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	581.0 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	87.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	270.4 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	278.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	925.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	599.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	105.6 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	752.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	586.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	577.8 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	320.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Glutamine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(O)=O	4054.1	Standard polar	33892256
Tyrosyl-Glutamine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(O)=O	2596.6	Standard non polar	33892256
Tyrosyl-Glutamine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(O)=O	3373.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Glutamine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(N)=O)C(=O)O)C=C1	3008.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=C(O)C=C1	2968.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O	3070.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3095.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(N)=O)C(=O)O	3007.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2967.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	3013.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3170.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3036.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O	3061.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3077.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)C=C1	2978.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3005.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	3004.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2914.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	3109.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TMS,isomer #9	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C	3204.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3012.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2793.3	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3024.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	2903.4	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2911.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2874.9	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3089.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2920.3	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2919.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2841.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3122.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3009.0	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3032.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2973.5	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3187.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3041.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)=O)C(=O)O	3078.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)=O)C(=O)O	2971.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3059.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2986.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2999.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2782.6	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2952.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2756.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	3096.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2918.4	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3192.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2918.3	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	3026.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2850.8	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3130.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2934.9	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3032.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2883.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3015.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2897.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3047.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2889.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	3099.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2978.4	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3039.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2989.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2944.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2955.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3100.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3022.7	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2991.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2986.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3041.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2975.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3214.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3136.7	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3081.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3073.4	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3127.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3094.7	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	3081.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2901.4	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2964.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2863.5	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3108.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2902.2	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2963.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2835.3	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3133.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3006.9	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3053.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2959.8	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3209.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3026.7	Standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3132.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2964.4	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2980.8	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3037.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3051.3	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3079.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3068.5	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3230.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3185.0	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2993.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2951.0	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3147.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2998.2	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3060.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2966.9	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3136.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2959.2	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3290.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3108.2	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3132.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3051.6	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3185.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3061.3	Standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3205.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3106.6	Standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3257.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3089.6	Standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3093.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3050.4	Standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3150.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3057.8	Standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3297.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3159.3	Standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3227.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3167.6	Standard non polar	33892256
Tyrosyl-Glutamine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3300.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3162.4	Standard non polar	33892256
Tyrosyl-Glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(N)=O)C(=O)O)C=C1	3273.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=C(O)C=C1	3261.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O	3318.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3361.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(N)=O)C(=O)O	3264.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3513.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3512.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3607.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3545.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O	3572.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3614.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3529.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3507.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3492.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3429.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3590.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3619.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3762.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3362.5	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3737.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3466.1	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3639.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3424.9	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.0	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.2	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3829.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3540.4	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3731.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3477.6	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3875.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3526.0	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(N)=O)C(=O)O	3790.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(N)=O)C(=O)O	3484.6	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3749.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3492.8	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3745.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3365.6	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3727.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3338.0	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3849.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3449.8	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3898.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3449.0	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3786.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3397.7	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3882.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3483.1	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3800.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3393.6	Standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3692.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3441.5	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3561.0	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4044.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3606.9	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3936.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3652.6	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.0	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3996.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3653.2	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3907.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3640.8	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3967.8	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3658.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4121.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3754.1	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3962.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3698.6	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4018.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.8	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4034.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3588.6	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3956.2	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3534.4	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4065.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3573.5	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3949.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3548.5	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4098.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3663.3	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3997.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.2	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4149.1	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3650.2	Standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(N)=O)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)C=C1	4082.9	Semi standard non polar	33892256
Tyrosyl-Glutamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(N)=O)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)C=C1	3618.9	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4224.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3765.5	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3837.7	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4170.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3843.9	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4297.3	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3921.0	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4132.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3729.5	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4307.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3760.2	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4226.4	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3751.1	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4276.5	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3767.0	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4409.7	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3862.6	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4252.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3812.7	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4323.0	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3810.2	Standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4268.6	Semi standard non polar	33892256
Tyrosyl-Glutamine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3866.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01wu-4940000000-08b5f699e1f8a999fb93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Glutamine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2905000000-f9506782226a7b6d82a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Glutamine 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 - Tyrosyl-Glutamine 10V, Positive-QTOF	splash10-01ox-0592000000-dd211f04fdc3f5ef353f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 20V, Positive-QTOF	splash10-00kr-0930000000-8e8ad194206afb625ae4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 40V, Positive-QTOF	splash10-0a4i-2900000000-59f910b4f094fa644c93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 10V, Negative-QTOF	splash10-0a4i-0169000000-66700e0077326e0f5ee4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 20V, Negative-QTOF	splash10-01oy-3982000000-279fd254223d676207b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 40V, Negative-QTOF	splash10-0006-9600000000-687e806511fa7b2bfdf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 10V, Negative-QTOF	splash10-0a6u-0956000000-57445ce689cc9bec14a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 20V, Negative-QTOF	splash10-01r6-3910000000-5b9ecc8c8eb4602d3322	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 40V, Negative-QTOF	splash10-006x-9800000000-74b857c8465fcbab91a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 10V, Positive-QTOF	splash10-03di-0937000000-d3882b0ce3346a338d14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 20V, Positive-QTOF	splash10-052r-0910000000-71f7be548f022cb19536	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamine 40V, Positive-QTOF	splash10-0a4l-5900000000-66549c4bb2cb7c0ccca5	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112107

KNApSAcK ID

Not Available

Chemspider ID

14129234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19421321

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tyrosyl-Glutamine (HMDB0029103)

MOL for HMDB0029103 (Tyrosyl-Glutamine)

3D MOL for HMDB0029103 (Tyrosyl-Glutamine)

3D SDF for HMDB0029103 (Tyrosyl-Glutamine)

3D-SDF for HMDB0029103 (Tyrosyl-Glutamine)

PDB for HMDB0029103 (Tyrosyl-Glutamine)

3D PDB for HMDB0029103 (Tyrosyl-Glutamine)

SMILES for HMDB0029103 (Tyrosyl-Glutamine)

INCHI for HMDB0029103 (Tyrosyl-Glutamine)

Structure for HMDB0029103 (Tyrosyl-Glutamine)

3D Structure for HMDB0029103 (Tyrosyl-Glutamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra