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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:24 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028765

Secondary Accession Numbers

HMDB28765

Metabolite Identification

Common Name

Aspartyl-Tyrosine

Description

Aspartyl-Tyrosine is a dipeptide composed of aspartate 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

HMDB0248662
     RDKit          3D
Asp-tyr
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.5529   -2.0138    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0494    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.5192   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.7140   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.2689   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -1.0742   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.2840    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.3564    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.4349    0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.7360    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.7880   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.7880   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.4784   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   -1.3440   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -1.0188   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.9180   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2319   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1214   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.1120    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.3571    2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    3.2995    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.8607    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.9534    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1403    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.4790   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -2.5555   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.1719   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.4308    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    2.4771    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.6728   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.7966   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7059   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -2.3302   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -2.5624   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879    0.5010    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    2.0933    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    4.0008    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  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
  2 24  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
M  END


  Mrv1652304062013312D          

 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 O   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>
HMDB0028765

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)

> <INCHI_KEY>
NALWOULWGHTVDA-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O6

> <MOLECULAR_WEIGHT>
296.2759

> <EXACT_MASS>
296.100836254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.645898393058488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-2.9396380143636542

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6993364365357713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9963164134945903

> <JCHEM_PKA_STRONGEST_BASIC>
8.482983834123072

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
70.42999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248662
     RDKit          3D
Asp-tyr
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.5529   -2.0138    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0494    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.5192   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.7140   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.2689   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -1.0742   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.2840    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.3564    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.4349    0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.7360    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.7880   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.7880   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.4784   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   -1.3440   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -1.0188   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.9180   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2319   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1214   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.1120    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.3571    2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    3.2995    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.8607    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.9534    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1403    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.4790   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -2.5555   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.1719   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.4308    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    2.4771    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.6728   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.7966   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7059   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -2.3302   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -2.5624   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879    0.5010    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    2.0933    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    4.0008    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  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
  2 24  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  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  O   UNK     0       4.831  -7.785   0.000  0.00  0.00           O+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    HMDB0028765
HETATM    1  N1  UNL     1      -4.695   1.361   0.343  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.772   0.277   0.616  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.920  -0.860  -0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.666  -0.399  -1.743  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.377   0.795  -1.944  1.00  0.00           O  
HETATM    6  O2  UNL     1      -3.738  -1.247  -2.821  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.377   0.767   0.599  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.089   1.965   0.375  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.333  -0.151   0.846  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.075   0.248   0.848  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.738  -0.492  -0.270  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.163  -0.228  -0.435  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.617   0.787  -1.242  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.971   1.049  -1.409  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.869   0.263  -0.743  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.234   0.532  -0.917  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.462  -0.768   0.078  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.088  -0.999   0.220  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.615  -0.033   2.179  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.068  -0.529   3.096  1.00  0.00           O  
HETATM   21  O6  UNL     1       1.957   0.249   2.498  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.142   1.697   1.221  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.227   2.128  -0.185  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.991  -0.108   1.643  1.00  0.00           H  
HETATM   25  H4  UNL     1      -4.911  -1.343  -0.266  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.141  -1.609  -0.104  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.997  -1.908  -3.026  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.510  -1.159   1.038  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.101   1.334   0.630  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.512  -1.594  -0.179  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.188  -0.192  -1.211  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.931   1.410  -1.769  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.287   1.858  -2.054  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.918  -0.037  -0.433  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.201  -1.364   0.585  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.774  -1.789   0.848  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.251   0.434   3.438  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    7   24
CONECT    3    4   25   26
CONECT    4    5    5    6
CONECT    6   27
CONECT    7    8    8    9
CONECT    9   10   28
CONECT   10   11   19   29
CONECT   11   12   30   31
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   20   21
CONECT   21   37
END

HMDB0248662
     RDKit          3D
Asp-tyr
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.5529   -2.0138    0.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0494    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.5192   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -0.7140   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    0.2689   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -1.0742   -2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.2840    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.3564    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    0.4349    0.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.7360    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.7880   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.7880   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.4784   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   -1.3440   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -1.0188   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.9180   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.2319   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.1214   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.1120    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.3571    2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    3.2995    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.8607    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.9534    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1403    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.4790   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -2.5555   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.1719   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -0.4308    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    2.4771    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    1.6728   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.7966   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.7059   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -2.3302   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -2.5624   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879    0.5010    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692    2.0933    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    4.0008    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  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
  2 24  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-tyr	HMDB
Aspartate tyrosine dipeptide	HMDB
Aspartate-tyrosine dipeptide	HMDB
Aspartyltyrosine	HMDB
D-Y dipeptide	HMDB
DY dipeptide	HMDB
L-Aspartyl-L-tyrosine	HMDB
3-Amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}propanoate	HMDB

Chemical Formula

C₁₃H₁₆N₂O₆

Average Molecular Weight

296.2759

Monoisotopic Molecular Weight

296.100836254

IUPAC Name

3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

Traditional Name

3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.75	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	70.43 m³·mol⁻¹	ChemAxon
Polarizability	28.65 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]+	168.204	31661259
DarkChem	[M-H]-	163.452	31661259
DeepCCS	[M+H]+	165.108	30932474
DeepCCS	[M-H]-	162.75	30932474
DeepCCS	[M-2H]-	195.636	30932474
DeepCCS	[M+Na]+	171.201	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	163.1	32859911
AllCCS	[M+NH4]+	169.1	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	166.3	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Tyrosine	NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	4138.1	Standard polar	33892256
Aspartyl-Tyrosine	NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2300.7	Standard non polar	33892256
Aspartyl-Tyrosine	NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3068.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2778.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)O)C(=O)O)C=C1	2775.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)O	2767.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2823.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CC=C(O)C=C1)C(=O)O	2811.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2773.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2974.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2827.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2735.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2783.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2733.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC(=O)O	2775.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2821.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)C=C1	2784.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2791.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2741.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2761.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2943.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2806.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2905.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2743.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2948.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2787.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2747.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2733.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2643.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2905.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2731.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2803.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2756.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2768.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2662.8	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2953.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2834.4	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2893.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2844.3	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=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	2733.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=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	2641.8	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=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	2927.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=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	2789.9	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[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	2765.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[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	2726.0	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=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	2830.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=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	2795.1	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[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	2679.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[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	2724.7	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC(=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	2876.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC(=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	2873.1	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2933.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2769.1	Standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)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	2772.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)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	2708.1	Standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=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	2861.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=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	2783.0	Standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[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	2757.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[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	2727.3	Standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=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	2926.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=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	2841.0	Standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=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	2851.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=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	2848.8	Standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2938.9	Semi standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2820.8	Standard non polar	33892256
Aspartyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=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	2939.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=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	2849.0	Standard non polar	33892256
Aspartyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3048.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC(=O)O)C(=O)O)C=C1	3036.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC(=O)O	3048.2	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3057.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC1=CC=C(O)C=C1)C(=O)O	3079.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3314.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3390.0	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3327.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3250.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3273.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3259.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #5	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)O	3313.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3311.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3320.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3275.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3260.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3510.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3674.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3571.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3448.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)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	3615.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3562.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3521.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3424.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3393.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=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	3583.4	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3454.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3542.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,3TBDMS,isomer #9	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)O)[Si](C)(C)C(C)(C)C	3514.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3705.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3362.2	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3901.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3460.3	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3777.8	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.6	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3695.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3353.8	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3885.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3458.5	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3736.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3399.0	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3750.7	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3464.1	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3575.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3418.3	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	3784.3	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	3509.7	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #8	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(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #8	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(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3431.0	Standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3731.5	Semi standard non polar	33892256
Aspartyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)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	3393.1	Standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	4067.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3586.9	Standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3887.6	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[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	3537.5	Standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	4089.1	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3628.4	Standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3939.9	Semi standard non polar	33892256
Aspartyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3663.4	Standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4080.1	Semi standard non polar	33892256
Aspartyl-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(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9420000000-22b7cf95972871364eda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-01td-8911600000-fc3caa110dfa616c9f3d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Tyrosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	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 - Aspartyl-Tyrosine 10V, Positive-QTOF	splash10-004i-2290000000-75db7fefbf050a8c5856	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 20V, Positive-QTOF	splash10-0079-9750000000-ccc24180fc659a372127	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 40V, Positive-QTOF	splash10-006x-9200000000-1d03723924ceb1f022fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 10V, Negative-QTOF	splash10-0f6t-0190000000-34256821c1cd92dda533	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 20V, Negative-QTOF	splash10-0f89-1890000000-f646ad2e78124e9603c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 40V, Negative-QTOF	splash10-01x3-7900000000-d3c556b73ec03e55e81c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 10V, Positive-QTOF	splash10-003j-0890000000-bda8ea6fa55312599919	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 20V, Positive-QTOF	splash10-0079-6900000000-17372090dfbdee7d54b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 40V, Positive-QTOF	splash10-006x-9500000000-f61e65b4b3ac2963a07d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 10V, Negative-QTOF	splash10-01sj-0970000000-de5e8f597945740c7d63	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 20V, Negative-QTOF	splash10-01x0-3900000000-9a60d8adf71bdb5eaca8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Tyrosine 40V, Negative-QTOF	splash10-006x-9700000000-f8c627534c3421dd6da4	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB111818

KNApSAcK ID

Not Available

Chemspider ID

13585187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19365650

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Maklashina E, Rajagukguk S, McIntire WS, Cecchini G: Mutation of the heme axial ligand of Escherichia coli succinate-quinone reductase: implications for heme ligation in mitochondrial complex II from yeast. Biochim Biophys Acta. 2010 Jun-Jul;1797(6-7):747-54. doi: 10.1016/j.bbabio.2010.01.019. Epub 2010 Jan 25. [PubMed:20100456 ]
Baudinette RV, Boontheung P, Musgrave IF, Wabnitz PA, Maselli VM, Skinner J, Alewood PF, Brinkworth CS, Bowie JH: An immunomodulator used to protect young in the pouch of the Tammar wallaby, Macropus eugenii. FEBS J. 2005 Jan;272(2):433-43. [PubMed:15654881 ]

Showing metabocard for Aspartyl-Tyrosine (HMDB0028765)

MOL for HMDB0028765 (Aspartyl-Tyrosine)

3D MOL for HMDB0028765 (Aspartyl-Tyrosine)

3D SDF for HMDB0028765 (Aspartyl-Tyrosine)

3D-SDF for HMDB0028765 (Aspartyl-Tyrosine)

PDB for HMDB0028765 (Aspartyl-Tyrosine)

3D PDB for HMDB0028765 (Aspartyl-Tyrosine)

SMILES for HMDB0028765 (Aspartyl-Tyrosine)

INCHI for HMDB0028765 (Aspartyl-Tyrosine)

Structure for HMDB0028765 (Aspartyl-Tyrosine)

3D Structure for HMDB0028765 (Aspartyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra