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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:42 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029100

Secondary Accession Numbers

HMDB29100

Metabolite Identification

Common Name

Tyrosyl-Asparagine

Description

Tyrosyl-Asparagine is a dipeptide composed of tyrosine and asparagine. 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

HMDB0029100
     RDKit          3D
Tyrosyl-Asparagine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.8023    2.0532    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8147   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.1474   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.8450    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -0.4341   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.1206   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7618    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.6458    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.3740    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.1792    2.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -0.5649   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.2034   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.1455    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.8698    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.4032   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.7356   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3757   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.0657   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.9137   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.9811   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -1.2939   -2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.7514   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    2.2628    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.0837    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.6422   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -1.2214    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.6067   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.6772    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.9179    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.1814    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.6687   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.0663   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -2.1816    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -1.6659    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.0700    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    2.3764   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.8136   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.0390   -3.0850 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  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 28  1  0
 10 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


  Mrv1652304062014212D          

 21 21  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 N   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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   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
    2.8579   -2.4750    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
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029100

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
ONWMQORSVZYVNH-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O5

> <MOLECULAR_WEIGHT>
295.2912

> <EXACT_MASS>
295.116820669

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12695878315734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-3.476771004927905

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51852143218603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4008652447675614

> <JCHEM_PKA_STRONGEST_BASIC>
8.020649526366057

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
72.25219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029100
     RDKit          3D
Tyrosyl-Asparagine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.8023    2.0532    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8147   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.1474   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.8450    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -0.4341   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.1206   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7618    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.6458    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.3740    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.1792    2.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -0.5649   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.2034   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.1455    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.8698    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.4032   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.7356   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3757   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.0657   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.9137   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.9811   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -1.2939   -2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.7514   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    2.2628    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.0837    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.6422   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -1.2214    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.6067   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.6772    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.9179    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.1814    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.6687   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.0663   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -2.1816    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -1.6659    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.0700    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    2.3764   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.8136   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.0390   -3.0850 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  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 28  1  0
 10 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       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   0.000   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       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -4.620   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   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0029100
HETATM    1  N1  UNL     1       5.802   2.053   0.177  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.112   0.815  -0.089  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.833  -0.147  -0.381  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.662   0.845   0.019  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.941  -0.434  -0.312  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.524  -0.121  -0.102  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.736  -0.762   0.868  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.254  -1.646   1.595  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.687  -0.374   1.003  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.275  -1.179   2.052  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.410  -0.565  -0.310  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.820  -0.203  -0.260  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.770  -1.146   0.076  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.119  -0.870   0.141  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.563   0.403  -0.140  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.911   0.736  -0.089  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.615   1.376  -0.483  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.275   1.066  -0.538  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.152  -0.914  -1.695  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.165  -0.981  -2.487  1.00  0.00           O  
HETATM   21  O5  UNL     1       4.379  -1.294  -2.163  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.805   2.751  -0.576  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.282   2.263   1.068  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.354   1.084   1.081  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.191   1.642  -0.629  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.296  -1.221   0.380  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.116   0.607  -0.706  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.710   0.677   1.351  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.816  -0.918   2.955  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.994  -2.181   1.876  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.341  -1.669  -0.535  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.892  -0.066  -1.143  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.493  -2.182   0.312  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.830  -1.666   0.415  1.00  0.00           H  
HETATM   35  H14 UNL     1      -7.277   1.070   0.801  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.949   2.376  -0.705  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.546   1.814  -0.802  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.689  -1.039  -3.085  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3    4
CONECT    4    5   24   25
CONECT    5    6   19   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   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

HMDB0029100
     RDKit          3D
Tyrosyl-Asparagine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.8023    2.0532    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8147   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.1474   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    0.8450    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -0.4341   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -0.1206   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7618    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.6458    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -0.3740    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.1792    2.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -0.5649   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.2034   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696   -1.1455    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.8698    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    0.4032   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.7356   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.3757   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.0657   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.9137   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.9811   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -1.2939   -2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    2.7514   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    2.2628    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    1.0837    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.6422   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -1.2214    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.6067   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.6772    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.9179    2.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.1814    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.6687   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.0663   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -2.1816    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -1.6659    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.0700    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    2.3764   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.8136   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.0390   -3.0850 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  2  0
  7  9  1  0
  9 10  1  0
  9 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
  5 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
  9 28  1  0
 10 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
L-Tyrosyl-L-asparagine	HMDB
Tyr-asn	HMDB
Tyrosine asparagine dipeptide	HMDB
Tyrosine-asparagine dipeptide	HMDB
Tyrosylasparagine	HMDB
Y-N dipeptide	HMDB
YN dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate	HMDB

Chemical Formula

C₁₃H₁₇N₃O₅

Average Molecular Weight

295.2912

Monoisotopic Molecular Weight

295.116820669

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ONWMQORSVZYVNH-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
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

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	0.5 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.4	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	7	ChemAxon
Refractivity	72.25 m³·mol⁻¹	ChemAxon
Polarizability	29.13 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]+	168.621	31661259
DarkChem	[M-H]-	165.641	31661259
DeepCCS	[M+H]+	167.042	30932474
DeepCCS	[M-H]-	164.684	30932474
DeepCCS	[M-2H]-	197.57	30932474
DeepCCS	[M+Na]+	173.135	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
Tyrosyl-Asparagine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(O)=O	3967.8	Standard polar	33892256
Tyrosyl-Asparagine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(O)=O	2535.8	Standard non polar	33892256
Tyrosyl-Asparagine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(O)=O	3277.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Asparagine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(N)=O)C(=O)O)C=C1	2898.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC1=CC=C(O)C=C1	2855.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O	2934.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2972.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(N)=O)C(=O)O	2903.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2871.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2914.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3048.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2911.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(N)=O)C(=O)O	2939.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2971.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)C=C1	2880.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2895.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2877.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2833.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O	2974.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TMS,isomer #9	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O)[Si](C)(C)C	3074.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2917.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2690.1	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	2918.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	2816.1	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2798.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2777.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2996.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2828.8	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2823.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2740.6	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3006.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2924.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2908.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2879.8	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3060.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2942.4	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O	3008.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O	2868.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2947.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2910.9	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2908.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2702.8	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2865.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2662.5	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2981.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O	2816.4	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3076.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2815.4	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2933.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2750.5	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3046.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2853.6	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2933.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2797.8	Standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2894.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2783.8	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(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	2935.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(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	2779.8	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2988.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2901.3	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2922.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2897.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(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	2825.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(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	2851.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(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	2986.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(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	2908.9	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=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	2875.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=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	2908.6	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(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	2950.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(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	2876.8	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(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	3109.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(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	3050.3	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2961.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2989.5	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(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	3023.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(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	3000.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2978.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2815.2	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2873.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2766.8	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3014.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2815.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2874.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2736.6	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3037.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2918.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(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	2938.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(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	2863.5	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	3103.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	2928.1	Standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3056.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2864.6	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2980.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2884.1	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2920.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2963.6	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(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	2986.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(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	2964.1	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3117.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3104.2	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(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	2883.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(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	2848.0	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	3033.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2886.5	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=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	2969.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=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	2883.8	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(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	3049.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(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	2860.4	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3190.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3020.0	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3017.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2965.4	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	3086.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	2966.3	Standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=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	3094.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=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	3015.1	Standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=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	3152.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=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	2995.4	Standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2995.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2963.7	Standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	3061.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2958.9	Standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=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	3190.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=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	3074.6	Standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=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	3110.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=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	3082.5	Standard non polar	33892256
Tyrosyl-Asparagine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=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	3209.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=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	3080.1	Standard non polar	33892256
Tyrosyl-Asparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(N)=O)C(=O)O)C=C1	3169.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC1=CC=C(O)C=C1	3143.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O	3179.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3231.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(N)=O)C(=O)O	3164.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3408.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3413.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3489.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3434.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O	3459.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3509.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3446.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3399.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3363.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3350.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3451.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3486.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3656.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3262.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3633.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3384.8	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3546.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3336.1	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3679.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3373.4	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3562.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3329.7	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3709.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3461.7	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3621.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3395.9	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3756.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3439.0	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O	3683.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O	3393.0	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3638.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3424.0	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3640.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3289.0	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3634.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3250.4	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3747.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3360.2	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3790.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3359.7	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3695.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3304.5	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3785.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3408.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3705.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3317.3	Standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3580.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3332.2	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3857.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3455.5	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=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	3941.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=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	3536.5	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=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	3830.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=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	3563.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3724.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3526.0	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3895.6	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3546.6	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3803.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3569.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3867.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3568.4	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(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	4010.2	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(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	3671.9	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=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	3853.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=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	3623.2	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3910.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3614.5	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3924.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3505.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3863.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3446.7	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3966.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3494.1	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3864.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3456.9	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3997.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3580.3	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3900.8	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3514.4	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	4049.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3562.2	Standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(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	3991.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(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	3530.6	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=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	4117.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=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	3682.0	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=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	3996.7	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=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	3767.9	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	4069.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3758.2	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4186.0	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3851.2	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(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	4038.4	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3643.3	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	4206.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3666.0	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	4133.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3684.3	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	4187.9	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3683.0	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=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	4308.5	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=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	3781.7	Standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=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	4156.1	Semi standard non polar	33892256
Tyrosyl-Asparagine,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(CC(=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	3742.5	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	4224.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3729.8	Standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	4164.3	Semi standard non polar	33892256
Tyrosyl-Asparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3787.7	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-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-5930000000-4ead450ee1a788b8933c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Asparagine GC-MS (2 TMS) - 70eV, Positive	splash10-00dr-2906000000-6617543ff3a56b62fd1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Asparagine 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-Asparagine 10V, Positive-QTOF	splash10-01t9-0490000000-efe551b474e409edfdc9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 20V, Positive-QTOF	splash10-00kr-2930000000-e55a87bfb5be12f96fd1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 40V, Positive-QTOF	splash10-0a4r-3900000000-460ff25f73aec4b69113	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 10V, Negative-QTOF	splash10-0006-0090000000-0946ea71ca600fe424c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 20V, Negative-QTOF	splash10-002f-6690000000-bdad656bf9369e21f094	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 40V, Negative-QTOF	splash10-0006-9400000000-746bbb36e6631c6c3eac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 10V, Positive-QTOF	splash10-0002-0290000000-f025f844af41aeeaafe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 20V, Positive-QTOF	splash10-00kr-0910000000-0a4bd3c49161b21f223c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 40V, Positive-QTOF	splash10-0avj-3900000000-d3404f09a71dece15750	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 10V, Negative-QTOF	splash10-03fu-0890000000-c634f8755208c192644a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 20V, Negative-QTOF	splash10-03dr-9800000000-6797487fa1f805f01546	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Asparagine 40V, Negative-QTOF	splash10-0006-9300000000-489e5e59e20d106b1eae	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB112104

KNApSAcK ID

Not Available

Chemspider ID

16568402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218251

PDB ID

Not Available

ChEBI ID

174804

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-Asparagine (HMDB0029100)

MOL for HMDB0029100 (Tyrosyl-Asparagine)

3D MOL for HMDB0029100 (Tyrosyl-Asparagine)

3D SDF for HMDB0029100 (Tyrosyl-Asparagine)

3D-SDF for HMDB0029100 (Tyrosyl-Asparagine)

PDB for HMDB0029100 (Tyrosyl-Asparagine)

3D PDB for HMDB0029100 (Tyrosyl-Asparagine)

SMILES for HMDB0029100 (Tyrosyl-Asparagine)

INCHI for HMDB0029100 (Tyrosyl-Asparagine)

Structure for HMDB0029100 (Tyrosyl-Asparagine)

3D Structure for HMDB0029100 (Tyrosyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra