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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:28 UTC

Update Date

2021-09-14 15:19:58 UTC

HMDB ID

HMDB0028787

Secondary Accession Numbers

HMDB28787

Metabolite Identification

Common Name

Cysteinyl-Tyrosine

Description

Cysteinyl-Tyrosine is a dipeptide composed of cysteine 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

HMDB0028787
     RDKit          3D
Cysteinyl-Tyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1601   -0.6436   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.6788    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.7529   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.6694   -2.1880 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.8627    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9454    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2201    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1041    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.3866   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.2780   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.4184   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.3230    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -0.1257    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -0.0786    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.9890   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.9413   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0145    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.7560    2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.0819    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -0.9760    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.8789   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.7846    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.6851   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.7450   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.5851   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.1341    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.9477    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.2757   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.4259   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -2.4033    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -2.2178    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -0.2049   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    1.9628   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.8122   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9664    2.6193 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652304062013342D          

 19 19  0  0  0  0            999 V2000
    3.3809   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    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
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028787

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)

> <INCHI_KEY>
DSTWKJOBKSMVCV-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4S

> <MOLECULAR_WEIGHT>
284.331

> <EXACT_MASS>
284.0830777

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.698293901613567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.9792055588343314

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395403761027548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4461895554934743

> <JCHEM_PKA_STRONGEST_BASIC>
8.059088919394393

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
72.12089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028787
     RDKit          3D
Cysteinyl-Tyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1601   -0.6436   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.6788    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.7529   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.6694   -2.1880 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.8627    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9454    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2201    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1041    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.3866   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.2780   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.4184   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.3230    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -0.1257    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -0.0786    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.9890   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.9413   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0145    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.7560    2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.0819    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -0.9760    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.8789   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.7846    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.6851   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.7450   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.5851   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.1341    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.9477    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.2757   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.4259   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -2.4033    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -2.2178    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -0.2049   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    1.9628   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.8122   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9664    2.6193 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  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       6.311  -5.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.311  -8.264   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.691  -8.264   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       3.231  -5.596   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.781  -4.263   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    1    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0028787
HETATM    1  N1  UNL     1       4.160  -0.644  -0.081  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.886   0.679   0.381  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.467   1.753  -0.502  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.822   1.669  -2.188  1.00  0.00           S  
HETATM    5  C3  UNL     1       2.450   0.863   0.642  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.986   1.945   1.055  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.579  -0.220   0.415  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.140  -0.104   0.654  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.637  -0.387  -0.589  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.074  -0.278  -0.371  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.806  -1.418  -0.063  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.164  -1.323   0.149  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.855  -0.126   0.070  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.225  -0.079   0.292  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.112   0.989  -0.236  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.754   0.941  -0.456  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.206  -1.014   1.749  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.669  -1.756   2.252  1.00  0.00           O  
HETATM   19  O4  UNL     1      -1.483  -1.082   2.254  1.00  0.00           O  
HETATM   20  H1  UNL     1       5.118  -0.976   0.061  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.744  -0.879  -0.995  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.410   0.785   1.376  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.566   1.685  -0.474  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.193   2.745  -0.089  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.453   0.585  -2.853  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.918  -1.134   0.073  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.056   0.948   1.021  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.296   0.276  -1.424  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.372  -1.426  -0.945  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.317  -2.403   0.012  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.752  -2.218   0.394  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.836  -0.205  -0.505  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.618   1.963  -0.310  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.167   1.812  -0.696  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.833  -1.966   2.619  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    5   22
CONECT    3    4   23   24
CONECT    4   25
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   17   27
CONECT    9   10   28   29
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32
CONECT   15   16   16   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0028787
     RDKit          3D
Cysteinyl-Tyrosine
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1601   -0.6436   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.6788    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.7529   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    1.6694   -2.1880 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.8627    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9454    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.2201    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1041    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.3866   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.2780   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.4184   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.3230    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553   -0.1257    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -0.0786    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.9890   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.9413   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0145    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.7560    2.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.0819    2.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -0.9760    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -0.8789   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    0.7846    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.6851   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.7450   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.5851   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.1341    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.9477    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    0.2757   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.4259   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -2.4033    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -2.2178    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -0.2049   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    1.9628   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.8122   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9664    2.6193 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
 16 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-Y dipeptide	HMDB
CY dipeptide	HMDB
Cys-tyr	HMDB
Cysteine tyrosine dipeptide	HMDB
Cysteine-tyrosine dipeptide	HMDB
Cysteinyltyrosine	HMDB
L-Cysteinyl-L-tyrosine	HMDB
N-L-Cysteinyl-L-tyrosine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid	HMDB

Chemical Formula

C₁₂H₁₆N₂O₄S

Average Molecular Weight

284.331

Monoisotopic Molecular Weight

284.0830777

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-1.98	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.12 m³·mol⁻¹	ChemAxon
Polarizability	28.7 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]+	166.987	31661259
DarkChem	[M-H]-	164.764	31661259
DeepCCS	[M+H]+	174.706	30932474
DeepCCS	[M-H]-	172.348	30932474
DeepCCS	[M-2H]-	205.234	30932474
DeepCCS	[M+Na]+	180.799	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.2	32859911
AllCCS	[M+Na]+	167.1	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	163.8	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Tyrosine	NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	4005.3	Standard polar	33892256
Cysteinyl-Tyrosine	NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2453.4	Standard non polar	33892256
Cysteinyl-Tyrosine	NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2977.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CS)C(=O)O)C=C1	2679.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CS	2649.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)SCC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2792.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2753.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CS)C(CC1=CC=C(O)C=C1)C(=O)O	2696.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CS	2650.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2885.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2740.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O)C=C1	2792.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2741.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C)C=C1	2634.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CS[Si](C)(C)C	2742.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2681.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C	2588.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2789.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2748.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CS[Si](C)(C)C	2786.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CS[Si](C)(C)C	2588.4	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2791.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2694.6	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2639.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2560.5	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)SCC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2902.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)SCC(C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2867.3	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2737.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2774.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2832.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	2723.0	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2708.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2545.5	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C	2620.2	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C	2453.9	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2809.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2708.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1	2766.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C=C1	2675.5	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2877.2	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2690.9	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2740.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2566.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2727.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2692.3	Standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2653.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2676.8	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2787.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2686.9	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2771.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.3	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)SCC(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	2871.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)SCC(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	2926.4	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2752.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2678.3	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2812.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2749.3	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CS)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	2698.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CS)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	2611.1	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2938.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2846.1	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CS[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	2783.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CS[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	2763.7	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2859.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2775.0	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2833.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2854.8	Standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CS[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	2691.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CS[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	2762.8	Standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2881.9	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2836.9	Standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CS[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	2772.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CS[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	2764.8	Standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2835.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2821.7	Standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2938.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2902.7	Standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2860.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2916.1	Standard non polar	33892256
Cysteinyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2940.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2904.8	Standard non polar	33892256
Cysteinyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CS)C(=O)O)C=C1	2955.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CS	2937.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3044.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	2996.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CC1=CC=C(O)C=C1)C(=O)O	2949.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CS	3217.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3295.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3219.2	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3346.9	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3275.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)C=C1	3202.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3262.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3180.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3112.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3274.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3274.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3560.2	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3252.0	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)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	3353.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)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	3185.5	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(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	3601.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(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	3434.0	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS[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	3474.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS[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	3354.6	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)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	3493.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)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	3275.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)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	3456.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)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	3184.5	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3390.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3086.3	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[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	3597.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[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	3326.8	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3564.9	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3275.8	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3603.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3282.1	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)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	3482.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)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	3171.2	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[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	3443.1	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[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	3326.9	Standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3305.5	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[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	3756.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[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	3448.6	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3659.0	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.9	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3801.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3608.0	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3744.9	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3423.6	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #3	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(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3759.3	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #3	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(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.7	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)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	3654.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)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	3381.5	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3921.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3564.9	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[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	3773.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[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	3481.0	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3788.4	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3488.5	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3780.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3577.8	Standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[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	3612.2	Semi standard non polar	33892256
Cysteinyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[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	3510.1	Standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4090.5	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3686.3	Standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[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	3931.7	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[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	3619.0	Standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3973.8	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3703.0	Standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4118.9	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3721.3	Standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3967.6	Semi standard non polar	33892256
Cysteinyl-Tyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdl-9720000000-bf3a83b6827787116dbc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-4963000000-4c6f4c6cc69ec38180fb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 10V, Positive-QTOF	splash10-002r-3490000000-354f9bdb25625616ad61	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 20V, Positive-QTOF	splash10-004i-9510000000-665db4eb9d84097b2ccc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 40V, Positive-QTOF	splash10-056r-9400000000-0299d98a1da84c8fd792	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 10V, Negative-QTOF	splash10-001i-1190000000-60be04572d0e5fcbc100	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 20V, Negative-QTOF	splash10-001i-3980000000-976af1bd5ce432635abb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 40V, Negative-QTOF	splash10-001i-9800000000-845d085a6f5868523ac7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 10V, Positive-QTOF	splash10-000i-0190000000-d127c6d991d1974de4b7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 20V, Positive-QTOF	splash10-0a70-9510000000-cf85ee4eb93e5f78a3a2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 40V, Positive-QTOF	splash10-0a4i-9300000000-2f461b997cf62ee19c1c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 10V, Negative-QTOF	splash10-001i-0980000000-548d8191c2df9ffddac3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 20V, Negative-QTOF	splash10-0089-4900000000-945a2c27b803dc89c630	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Tyrosine 40V, Negative-QTOF	splash10-0089-9500000000-c76e9811e8567ba4d83e	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)	2021-09-16	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

FDB111836

KNApSAcK ID

Not Available

Chemspider ID

16568288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218199

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

Kloczewiak M, Timmons S, Lukas TJ, Hawiger J: Platelet receptor recognition site on human fibrinogen. Synthesis and structure-function relationship of peptides corresponding to the carboxy-terminal segment of the gamma chain. Biochemistry. 1984 Apr 10;23(8):1767-74. [PubMed:6326808 ]
Simmons CR, Liu Q, Huang Q, Hao Q, Begley TP, Karplus PA, Stipanuk MH: Crystal structure of mammalian cysteine dioxygenase. A novel mononuclear iron center for cysteine thiol oxidation. J Biol Chem. 2006 Jul 7;281(27):18723-33. Epub 2006 Apr 11. [PubMed:16611640 ]
Jean PA, Reed DJ: In vitro dipeptide, nucleoside, and glutathione alkylation by S-(2-chloroethyl)glutathione and S-(2-chloroethyl)-L-cysteine. Chem Res Toxicol. 1989 Nov-Dec;2(6):455-60. [PubMed:2519737 ]
Doolittle RF, Singer SJ, Metzger H: Evolution of immunoglobulin polypeptide chains: carboxy-terminal of an IgM heavy chain. Science. 1966 Dec 23;154(3756):1561-2. [PubMed:4162777 ]
Fang H, Yue X, Li X, Taylor JS: Identification and characterization of high affinity antisense PNAs for the human unr (upstream of N-ras) mRNA which is uniquely overexpressed in MCF-7 breast cancer cells. Nucleic Acids Res. 2005 Nov 27;33(21):6700-11. Print 2005. [PubMed:16314303 ]
Joseph CA, Maroney MJ: Cysteine dioxygenase: structure and mechanism. Chem Commun (Camb). 2007 Aug 28;(32):3338-49. [PubMed:18019494 ]

Showing metabocard for Cysteinyl-Tyrosine (HMDB0028787)

MOL for HMDB0028787 (Cysteinyl-Tyrosine)

3D MOL for HMDB0028787 (Cysteinyl-Tyrosine)

3D SDF for HMDB0028787 (Cysteinyl-Tyrosine)

3D-SDF for HMDB0028787 (Cysteinyl-Tyrosine)

PDB for HMDB0028787 (Cysteinyl-Tyrosine)

3D PDB for HMDB0028787 (Cysteinyl-Tyrosine)

SMILES for HMDB0028787 (Cysteinyl-Tyrosine)

INCHI for HMDB0028787 (Cysteinyl-Tyrosine)

Structure for HMDB0028787 (Cysteinyl-Tyrosine)

3D Structure for HMDB0028787 (Cysteinyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra