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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

HMDB0029101

Secondary Accession Numbers

HMDB29101

Metabolite Identification

Common Name

Tyrosyl-Aspartate

Description

Tyrosyl-Aspartate is a dipeptide composed of tyrosine and aspartate. 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

HMDB0029101
     RDKit          3D
Tyrosyl-Aspartate
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.6288   -2.0282    0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.0791    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3098    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.9003    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.6728    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.1866    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    1.9402    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.4612    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.1859   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.6664   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.4656    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.5326    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.6983    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0934    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -1.2346   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.0115   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    0.9158   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.2106   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.0923    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.9166    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -0.3314    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.9142    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.2938    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.0168   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.3183    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.9889    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0799    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    1.0022    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    1.9574    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.7884   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.8568   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.1924   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -2.0542    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.5514   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -2.0353   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0869   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -1.2274    1.3122 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 10  4  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 18 36  1  0
 21 37  1  0
M  END


  Mrv1652304062014212D          

 21 21  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 O   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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  9 10  1  0  0  0  0
  9 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
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029101

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
QZOSVNLXLSNHQK-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O6

> <MOLECULAR_WEIGHT>
296.2759

> <EXACT_MASS>
296.100836254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33819004215146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.7541319888408586

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.092057007390633

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.263681064084093

> <JCHEM_PKA_STRONGEST_BASIC>
8.021162203270197

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
70.43

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029101
     RDKit          3D
Tyrosyl-Aspartate
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.6288   -2.0282    0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.0791    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3098    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.9003    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.6728    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.1866    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    1.9402    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.4612    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.1859   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.6664   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.4656    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.5326    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.6983    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0934    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -1.2346   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.0115   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    0.9158   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.2106   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.0923    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.9166    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -0.3314    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.9142    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.2938    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.0168   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.3183    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.9889    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0799    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    1.0022    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    1.9574    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.7884   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.8568   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.1924   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -2.0542    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.5514   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -2.0353   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0869   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -1.2274    1.3122 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 10  4  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 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  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   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    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0029101
HETATM    1  N1  UNL     1       1.629  -2.028   0.910  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.734  -1.079   0.325  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.888   0.310   0.893  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.214   0.900   0.721  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.145   0.673   1.722  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.424   1.187   1.660  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.801   1.940   0.595  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.098   2.461   0.532  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.898   2.186  -0.419  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.607   1.666  -0.355  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.682  -1.466   0.512  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.918  -2.533   1.122  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.773  -0.698   0.040  1.00  0.00           N  
HETATM   14  C10 UNL     1      -3.130  -1.093   0.234  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.898  -1.235  -1.057  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.957   0.011  -1.827  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.742   0.916  -1.457  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.179   0.211  -2.935  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.850  -0.092   1.077  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.280   0.917   1.509  1.00  0.00           O  
HETATM   21  O6  UNL     1      -5.176  -0.331   1.359  1.00  0.00           O  
HETATM   22  H1  UNL     1       1.665  -2.914   0.359  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.286  -2.294   1.873  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.923  -1.017  -0.782  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.632   0.318   1.974  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.152   0.989   0.388  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.900   0.080   2.593  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.133   1.002   2.441  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.872   1.957   0.100  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.229   2.788  -1.252  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.905   1.857  -1.142  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.553   0.192  -0.470  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.165  -2.054   0.782  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.937  -1.551  -0.809  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.415  -2.035  -1.680  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.858   1.087  -3.295  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.625  -1.227   1.312  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   11   24
CONECT    3    4   25   26
CONECT    4    5    5   10
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   29
CONECT    9   10   10   30
CONECT   10   31
CONECT   11   12   12   13
CONECT   13   14   32
CONECT   14   15   19   33
CONECT   15   16   34   35
CONECT   16   17   17   18
CONECT   18   36
CONECT   19   20   20   21
CONECT   21   37
END

HMDB0029101
     RDKit          3D
Tyrosyl-Aspartate
 37 37  0  0  0  0  0  0  0  0999 V2000
    1.6288   -2.0282    0.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.0791    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3098    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    0.9003    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.6728    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.1866    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    1.9402    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.4612    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.1859   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    1.6664   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.4656    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.5326    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.6983    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0934    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -1.2346   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.0115   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    0.9158   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.2106   -2.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.0923    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.9166    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -0.3314    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.9142    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.2938    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.0168   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.3183    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.9889    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0799    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    1.0022    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    1.9574    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.7884   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.8568   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.1924   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -2.0542    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.5514   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -2.0353   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0869   -3.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -1.2274    1.3122 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 10  4  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 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
Tyrosyl-aspartic acid	Generator
L-Tyrosyl-L-aspartate	HMDB
Tyr-asp	HMDB
Tyrosine aspartate dipeptide	HMDB
Tyrosine-aspartate dipeptide	HMDB
Tyrosylaspartate	HMDB
Y-D dipeptide	HMDB
YD dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanedioate	HMDB

Chemical Formula

C₁₃H₁₆N₂O₆

Average Molecular Weight

296.2759

Monoisotopic Molecular Weight

296.100836254

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

QZOSVNLXLSNHQK-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
Acyl-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
Fatty acyl
Benzenoid
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
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029101)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.94	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	8.02	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	28.34 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]+	168.689	31661259
DarkChem	[M-H]-	165.664	31661259
DeepCCS	[M+H]+	166.246	30932474
DeepCCS	[M-H]-	163.888	30932474
DeepCCS	[M-2H]-	196.775	30932474
DeepCCS	[M+Na]+	172.34	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.84 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8942 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.81 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	355.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	567.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	268.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	268.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	878.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	598.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	128.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	828.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	513.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	452.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	370.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Aspartate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(O)=O	4171.8	Standard polar	33892256
Tyrosyl-Aspartate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(O)=O	2332.3	Standard non polar	33892256
Tyrosyl-Aspartate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(O)=O	3096.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Aspartate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)O)C(=O)O)C=C1	2815.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2811.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CC=C(O)C=C1	2796.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O	2836.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)O)C(=O)O	2818.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2789.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C	2988.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2847.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2775.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)O)C(=O)O	2832.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	2798.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2720.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2797.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2748.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2810.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2748.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2715.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2911.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2748.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2916.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2755.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #14	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)O)C(=O)O	2950.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2795.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2763.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2804.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2760.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2949.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2819.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2728.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2646.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2756.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2664.4	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)OC(=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	2878.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)OC(=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	2869.8	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=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	2893.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=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	2843.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)OC(=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	2735.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)OC(=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	2645.1	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)OC(=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	2932.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)OC(=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	2781.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2774.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2733.8	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2936.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2755.2	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2783.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2710.0	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2953.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2831.8	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=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	2836.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=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	2784.0	Standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2683.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2733.9	Standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=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	2857.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=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	2769.0	Standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2756.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2734.2	Standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)OC(=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	2930.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)OC(=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	2838.7	Standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=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	2935.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=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	2819.0	Standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=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	2853.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=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	2847.8	Standard non polar	33892256
Tyrosyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=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	2933.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=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	2847.7	Standard non polar	33892256
Tyrosyl-Aspartate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC(=O)O)C(=O)O)C=C1	3069.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3076.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CC=C(O)C=C1	3070.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O	3072.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC(=O)O)C(=O)O	3082.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3323.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3401.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3339.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3314.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #3	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)O)C(=O)O	3316.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3330.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3235.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3282.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3270.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3279.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3262.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3492.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=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	3599.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3463.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)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	3582.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.2	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #14	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)O)C(=O)O	3618.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,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(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3560.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3536.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #4	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)O)C(=O)O[Si](C)(C)C(C)(C)C	3545.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3518.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3682.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,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)O)C(=O)O)[Si](C)(C)C(C)(C)C	3579.7	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3414.6	Semi standard non polar	33892256
Tyrosyl-Aspartate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=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	3404.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3684.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3359.1	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=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	3782.4	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=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	3510.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3780.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3499.0	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3716.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3348.0	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3881.8	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3449.5	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #4	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)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3739.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #4	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)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3411.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)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	3873.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)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	3422.8	Standard non polar	33892256
Tyrosyl-Aspartate,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)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.9	Semi standard non polar	33892256
Tyrosyl-Aspartate,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)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.2	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=O)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	3899.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC(=O)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	3462.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=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	3751.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=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	3449.3	Standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.5	Semi standard non polar	33892256
Tyrosyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3430.6	Standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	4053.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3570.6	Standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #2	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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3900.0	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #2	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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.8	Standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	4089.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3627.9	Standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	4089.1	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3620.3	Standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3948.3	Semi standard non polar	33892256
Tyrosyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3663.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0il9-4940000000-b10946067e84ffc406da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Aspartate GC-MS (3 TMS) - 70eV, Positive	splash10-0002-8546900000-fdebd9ac07ae04c0f222	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Aspartate 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-Aspartate 10V, Positive-QTOF	splash10-01t9-0390000000-019f399b83d4fe2ee4f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 20V, Positive-QTOF	splash10-00kr-4930000000-deabbba463fc5866341f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 40V, Positive-QTOF	splash10-0a4r-3900000000-202efe1c601060c361c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 10V, Negative-QTOF	splash10-0f6t-0090000000-39f50967e54659be5111	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 20V, Negative-QTOF	splash10-0gz9-1590000000-7e764e95c12d4344be45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 40V, Negative-QTOF	splash10-03ei-7900000000-e9db5fad4f4dd90947c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 10V, Positive-QTOF	splash10-000b-0490000000-a35372ee5796cf2ac4cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 20V, Positive-QTOF	splash10-05n0-0900000000-be7a46479d95c4966e98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 40V, Positive-QTOF	splash10-0ab9-3900000000-429bd94c293b4f2ab39e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 10V, Negative-QTOF	splash10-03fs-2980000000-c53dd955b1b964122a2e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 20V, Negative-QTOF	splash10-000i-9600000000-b9dd76ce3c74b658f3b7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Aspartate 40V, Negative-QTOF	splash10-000f-9300000000-b1613f6a9efe34281059	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB112105

KNApSAcK ID

Not Available

Chemspider ID

14526368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19816752

PDB ID

Not Available

ChEBI ID

168375

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-Aspartate (HMDB0029101)

MOL for HMDB0029101 (Tyrosyl-Aspartate)

3D MOL for HMDB0029101 (Tyrosyl-Aspartate)

3D SDF for HMDB0029101 (Tyrosyl-Aspartate)

3D-SDF for HMDB0029101 (Tyrosyl-Aspartate)

PDB for HMDB0029101 (Tyrosyl-Aspartate)

3D PDB for HMDB0029101 (Tyrosyl-Aspartate)

SMILES for HMDB0029101 (Tyrosyl-Aspartate)

INCHI for HMDB0029101 (Tyrosyl-Aspartate)

Structure for HMDB0029101 (Tyrosyl-Aspartate)

3D Structure for HMDB0029101 (Tyrosyl-Aspartate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra