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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:19 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028743

Secondary Accession Numbers

HMDB28743

Metabolite Identification

Common Name

Asparaginyl-Tyrosine

Description

Asparaginyl-Tyrosine is a dipeptide composed of asparagine and tyrosine. 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

HMDB0028743
     RDKit          3D
Asparaginyl-Tyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.9516    0.3115    0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.7738   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.4348   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -1.1498   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.2304    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1429    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.6418    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.7931    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    0.2414   -0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.1625   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7833    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.5023    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -0.3710    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.6616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.0947    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -0.3975    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.7742   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    1.0664   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.1253   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.2291   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.4822   -2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    1.2955    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1769    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.2138    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.9905   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.3261    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.8185    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.2896   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2195   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.2103    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7703    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.8185    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.8182    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3487    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5073    0.2042    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.2189   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.7544   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.3916   -2.5593 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END


  Mrv1652304062013282D          

 21 21  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    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
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028743

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)

> <INCHI_KEY>
FYRVDDJMNISIKJ-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O5

> <MOLECULAR_WEIGHT>
295.2912

> <EXACT_MASS>
295.116820669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.011206171652397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.4757086518824045

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.507568552584244

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.355767307493878

> <JCHEM_PKA_STRONGEST_BASIC>
7.34372758143992

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
72.2522

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028743
     RDKit          3D
Asparaginyl-Tyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.9516    0.3115    0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.7738   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.4348   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -1.1498   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.2304    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1429    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.6418    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.7931    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    0.2414   -0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.1625   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7833    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.5023    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -0.3710    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.6616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.0947    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -0.3975    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.7742   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    1.0664   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.1253   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.2291   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.4822   -2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    1.2955    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1769    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.2138    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.9905   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.3261    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.8185    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.2896   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2195   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.2103    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7703    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.8185    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.8182    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3487    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5073    0.2042    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.2189   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.7544   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.3916   -2.5593 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  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      10.375  -7.494   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.367  -8.658   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.871 -10.113   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.855  -8.367   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351  -6.912   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.847  -9.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.327 -10.404   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.831  -7.785   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.888  -7.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.896  -6.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.408  -6.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416  -5.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.929  -6.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.433  -7.494   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.945  -7.785   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.425  -8.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.912  -8.367   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.904  -9.531   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.384 -10.404   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0028743
HETATM    1  N1  UNL     1       5.952   0.312   0.827  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.633  -0.774  -0.024  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.514  -1.435  -0.618  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.217  -1.150  -0.224  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.330  -0.230   0.582  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.543   1.143   0.135  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.924  -0.642   0.413  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.579  -1.793   0.747  1.00  0.00           O  
HETATM    9  N3  UNL     1       0.960   0.241  -0.119  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.444  -0.162  -0.290  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.309   0.783   0.476  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.759   0.502   0.394  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.338  -0.371   1.306  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.686  -0.662   1.278  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.520  -0.095   0.339  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.886  -0.398   0.320  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.960   0.774  -0.573  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.596   1.066  -0.543  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.720  -0.125  -1.745  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.158   0.229  -2.591  1.00  0.00           O  
HETATM   21  O5  UNL     1      -1.960  -0.482  -2.224  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.940   1.296   0.437  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.201   0.177   1.837  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.038  -2.214   0.033  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.014  -0.991  -1.324  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.569  -0.326   1.660  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.140   1.819   0.828  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.164   1.290  -0.826  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.168   1.219  -0.421  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.515  -1.210   0.072  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.959   0.770   1.547  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.066   1.818   0.125  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.685  -0.818   2.045  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.135  -1.349   1.998  1.00  0.00           H  
HETATM   35  H14 UNL     1      -7.507   0.204   0.884  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.606   1.219  -1.308  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.178   1.754  -1.263  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.216  -1.392  -2.559  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3    4
CONECT    4    5   24   25
CONECT    5    6    7   26
CONECT    6   27   28
CONECT    7    8    8    9
CONECT    9   10   29
CONECT   10   11   19   30
CONECT   11   12   31   32
CONECT   12   13   13   18
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   16   35
CONECT   17   18   18   36
CONECT   18   37
CONECT   19   20   20   21
CONECT   21   38
END

HMDB0028743
     RDKit          3D
Asparaginyl-Tyrosine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.9516    0.3115    0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.7738   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.4348   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -1.1498   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.2304    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.1429    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.6418    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.7931    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    0.2414   -0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.1625   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7833    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.5023    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -0.3710    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.6616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.0947    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -0.3975    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600    0.7742   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    1.0664   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.1253   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.2291   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.4822   -2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    1.2955    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1769    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -2.2138    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.9905   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.3261    1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    1.8185    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.2896   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2195   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.2103    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7703    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.8185    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.8182    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3487    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5073    0.2042    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    1.2189   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.7544   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.3916   -2.5593 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
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-tyr	HMDB
Asparagine tyrosine dipeptide	HMDB
Asparagine-tyrosine dipeptide	HMDB
Asparaginyltyrosine	HMDB
L-Asparaginyl-L-tyrosine	HMDB
N-Y dipeptide	HMDB
NY dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₁₃H₁₇N₃O₅

Average Molecular Weight

295.2912

Monoisotopic Molecular Weight

295.116820669

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-3.48	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	7.34	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	7	ChemAxon
Refractivity	72.25 m³·mol⁻¹	ChemAxon
Polarizability	29.01 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]+	168.168	31661259
DarkChem	[M-H]-	163.379	31661259
DeepCCS	[M+H]+	165.943	30932474
DeepCCS	[M-H]-	163.585	30932474
DeepCCS	[M-2H]-	196.471	30932474
DeepCCS	[M+Na]+	172.036	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	166.8	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	167.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Tyrosine	NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3968.0	Standard polar	33892256
Asparaginyl-Tyrosine	NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2495.3	Standard non polar	33892256
Asparaginyl-Tyrosine	NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3262.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(N)=O)C(=O)O)C=C1	2862.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(N)=O	2844.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2909.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2944.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CC=C(O)C=C1)C(=O)O	2886.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC(N)=O	2870.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2893.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3025.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2903.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2928.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2963.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C)C=C1	2865.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2876.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2902.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2837.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2969.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3063.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2919.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2676.2	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3003.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2818.5	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2817.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2735.5	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2933.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2826.2	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2802.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2778.3	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2993.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2917.5	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3060.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2944.6	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2895.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2861.8	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3003.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2871.4	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2949.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2898.4	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2948.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2710.2	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2864.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2676.1	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2982.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2813.7	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3083.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2815.9	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2912.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2750.8	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3026.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2849.8	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2916.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2783.7	Standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2899.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2801.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2952.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2792.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2995.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2891.7	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2926.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2899.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2985.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2933.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2825.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2845.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2948.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2872.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2881.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2903.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3098.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3044.9	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2963.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2980.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3029.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2998.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	3041.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2810.4	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2733.7	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3006.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2825.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2869.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2771.4	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3016.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2911.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3098.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2927.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2934.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2846.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3052.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2862.6	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2990.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2888.8	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2918.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2956.0	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2990.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2970.8	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3115.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3105.3	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(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	3036.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(C(=O)NC(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	2910.5	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2889.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(N[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2842.2	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3044.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2857.7	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2982.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2880.6	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3179.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3025.3	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3014.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2955.8	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3085.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2962.6	Standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3082.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3028.0	Standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3011.0	Standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2993.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2957.0	Standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3059.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(C(=O)N(C(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	2963.7	Standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3185.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3075.6	Standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3116.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3084.6	Standard non polar	33892256
Asparaginyl-Tyrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3208.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3081.4	Standard non polar	33892256
Asparaginyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(N)=O)C(=O)O)C=C1	3136.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(N)=O	3138.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3166.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3203.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(N)=O)C(CC1=CC=C(O)C=C1)C(=O)O	3153.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC(N)=O	3424.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3404.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3464.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3422.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3449.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3499.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C)C=C1	3435.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3370.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3403.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3351.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3445.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3476.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3647.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3269.9	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.5	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3324.3	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3392.2	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3537.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.8	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3693.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3450.1	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.4	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3619.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3376.3	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3678.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3384.7	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3632.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3415.8	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3669.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3292.7	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3640.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	3262.4	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3743.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3348.0	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3779.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3361.6	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3684.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3296.9	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3762.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3401.5	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3692.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3319.2	Standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3588.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3346.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3878.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3470.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=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	3937.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=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	3534.4	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3836.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3565.7	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3892.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3571.9	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3717.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3856.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.9	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3798.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3568.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.8	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3856.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3612.4	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3904.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3608.6	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3977.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.8	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	3849.5	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(N)=O)C(=O)N(C(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	3450.9	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3933.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.0	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	3852.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(N)C(=O)N(C(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	3461.1	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3987.8	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3571.7	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4047.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3564.2	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3895.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3495.3	Standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(N)=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	3983.3	Semi standard non polar	33892256
Asparaginyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(N)=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	3519.9	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4133.0	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3685.4	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3994.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3759.0	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4055.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3761.1	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CC1=CC=C(O)C=C1)C(=O)O	4186.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)N([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)C(CC1=CC=C(O)C=C1)C(=O)O	3850.8	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	4217.4	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)NC(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	3683.9	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	4029.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3633.1	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4181.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.2	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4124.6	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3687.8	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)N([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)C(=O)O)C=C1	4303.2	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)N([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)C(=O)O)C=C1	3792.6	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4159.1	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3731.7	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	4220.7	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)N(C(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	3726.6	Standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)N([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	4157.9	Semi standard non polar	33892256
Asparaginyl-Tyrosine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)N([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	3799.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9620000000-669d0cfa674a4abc4189	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9205000000-f5cf53a33f297f1b7d25	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Tyrosine 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 - Asparaginyl-Tyrosine 10V, Positive-QTOF	splash10-004i-2290000000-47bbd54a6c5b00762bfe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 20V, Positive-QTOF	splash10-0080-9660000000-f0312e850ea78dec3c11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 40V, Positive-QTOF	splash10-00du-9200000000-e062bd0e780be3b220c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0190000000-2fb587611f53d9132eba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 20V, Negative-QTOF	splash10-000x-7980000000-9dff8a16d5b14c1cb305	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 40V, Negative-QTOF	splash10-0006-9500000000-e9692cb253c6bf0666c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 10V, Positive-QTOF	splash10-005a-0390000000-5aa57dc3a2693e087556	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 20V, Positive-QTOF	splash10-00dr-9820000000-24c1dffb5af642b383a7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 40V, Positive-QTOF	splash10-006x-9400000000-f8e7e86c575b994e3214	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0490000000-81fd16a4911cb58bee38	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 20V, Negative-QTOF	splash10-03l0-3900000000-2bfbcf46a4acea28a09a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Tyrosine 40V, Negative-QTOF	splash10-0006-9700000000-100da3bf8567164eaf55	2021-10-11	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111799

KNApSAcK ID

Not Available

Chemspider ID

16568269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14389221

PDB ID

Not Available

ChEBI ID

174803

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 Asparaginyl-Tyrosine (HMDB0028743)

MOL for HMDB0028743 (Asparaginyl-Tyrosine)

3D MOL for HMDB0028743 (Asparaginyl-Tyrosine)

3D SDF for HMDB0028743 (Asparaginyl-Tyrosine)

3D-SDF for HMDB0028743 (Asparaginyl-Tyrosine)

PDB for HMDB0028743 (Asparaginyl-Tyrosine)

3D PDB for HMDB0028743 (Asparaginyl-Tyrosine)

SMILES for HMDB0028743 (Asparaginyl-Tyrosine)

INCHI for HMDB0028743 (Asparaginyl-Tyrosine)

Structure for HMDB0028743 (Asparaginyl-Tyrosine)

3D Structure for HMDB0028743 (Asparaginyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra