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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 15:37:02 UTC

HMDB ID

HMDB0029102

Secondary Accession Numbers

HMDB29102

Metabolite Identification

Common Name

Tyrosyl-Cysteine

Description

Tyrosyl-Cysteine is a dipeptide composed of tyrosine and cysteine. 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

HMDB0029102
     RDKit          3D
Tyrosyl-Cysteine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.7982   -2.3450    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.0764    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.0806   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.1258   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.1075    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.2818    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    0.4864    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987    0.6864    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4886   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.6581   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.2420   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -2.3893   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.1156    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.1976   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.3948    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    2.1033    1.1963 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.6600   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.3176   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7403   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.9408    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -2.8026   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.6567    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.8384   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.5371   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.7335    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.0576    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    1.4144    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.1206   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4326   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8188    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.2103   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.2220    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.3164    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.6279    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.8052   -1.2217 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
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652304062014212D          

 19 19  0  0  0  0            999 V2000
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -3.0789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029102

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WJKJJGXZRHDNTN-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4S

> <MOLECULAR_WEIGHT>
284.331

> <EXACT_MASS>
284.0830777

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.825440947871556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.9792437909609217

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.410506248565172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.495099371306767

> <JCHEM_PKA_STRONGEST_BASIC>
8.016605085386306

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
72.12089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029102
     RDKit          3D
Tyrosyl-Cysteine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.7982   -2.3450    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.0764    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.0806   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.1258   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.1075    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.2818    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    0.4864    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987    0.6864    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4886   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.6581   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.2420   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -2.3893   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.1156    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.1976   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.3948    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    2.1033    1.1963 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.6600   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.3176   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7403   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.9408    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -2.8026   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.6567    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.8384   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.5371   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.7335    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.0576    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    1.4144    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.1206   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4326   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8188    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.2103   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.2220    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.3164    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.6279    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.8052   -1.2217 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
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 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       2.310  -4.414   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.746   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.770  -4.414   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.390  -1.746   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.930  -1.746   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.620  -0.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.080  -0.413   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620  -5.747   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       6.160  -5.747   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       4.620  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.850  -1.746   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.160  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0029102
HETATM    1  N1  UNL     1      -0.798  -2.345   0.214  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.149  -1.076   0.280  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.791  -0.081  -0.676  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.224   0.126  -0.347  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.646   1.108   0.536  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.983   1.282   0.827  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.961   0.486   0.252  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.299   0.686   0.565  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.545  -0.489  -0.626  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.210  -0.658  -0.913  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.289  -1.242  -0.007  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.731  -2.389  -0.253  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.145  -0.116   0.001  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.565  -0.198  -0.270  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.263   0.395   0.960  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.751   2.103   1.196  1.00  0.00           S  
HETATM   17  C12 UNL     1       3.933   0.660  -1.419  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.041   1.318  -1.993  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.228   0.740  -1.856  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.688  -2.941   1.039  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.779  -2.803  -0.700  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.272  -0.657   1.306  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.201   0.838  -0.667  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.709  -0.537  -1.702  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.882   1.733   0.990  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.318   2.058   1.526  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.550   1.414   1.213  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.287  -1.121  -1.087  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.864  -1.433  -1.611  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.744   0.819   0.209  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.904  -1.210  -0.479  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.019  -0.222   1.853  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.346   0.316   0.752  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.171   2.628   0.028  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.026   0.805  -1.222  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   11   22
CONECT    3    4   23   24
CONECT    4    5    5   10
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8    9
CONECT    8   27
CONECT    9   10   10   28
CONECT   10   29
CONECT   11   12   12   13
CONECT   13   14   30
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0029102
     RDKit          3D
Tyrosyl-Cysteine
 35 35  0  0  0  0  0  0  0  0999 V2000
   -0.7982   -2.3450    0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.0764    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.0806   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    0.1258   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    1.1075    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.2818    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    0.4864    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987    0.6864    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.4886   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.6581   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -1.2420   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -2.3893   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.1156    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -0.1976   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.3948    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    2.1033    1.1963 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.6600   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.3176   -1.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7403   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.9408    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -2.8026   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.6567    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.8384   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.5371   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.7335    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    2.0576    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    1.4144    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -1.1206   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4326   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.8188    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.2103   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.2220    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464    0.3164    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.6279    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    0.8052   -1.2217 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
 14 17  1  0
 17 18  2  0
 17 19  1  0
 10  4  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 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
L-Tyrosyl-L-cysteine	HMDB
Tyr-cys	HMDB
Tyrosine cysteine dipeptide	HMDB
Tyrosine-cysteine dipeptide	HMDB
Tyrosylcysteine	HMDB
Y-C dipeptide	HMDB
YC dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-sulfanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-sulphanylpropanoate	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-sulphanylpropanoic acid	HMDB

Chemical Formula

C₁₂H₁₆N₂O₄S

Average Molecular Weight

284.331

Monoisotopic Molecular Weight

284.0830777

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029102)

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	-1.98	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	8.02	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	28.83 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]+	165.115	31661259
DarkChem	[M-H]-	166.16	31661259
DeepCCS	[M+H]+	165.679	30932474
DeepCCS	[M-H]-	163.321	30932474
DeepCCS	[M-2H]-	196.207	30932474
DeepCCS	[M+Na]+	171.772	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 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.	1.83 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3345 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.43 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	213.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1463.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	314.4 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	315.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	722.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	680.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	202.2 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	1082.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.0 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	206.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Cysteine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(O)=O	4010.8	Standard polar	33892256
Tyrosyl-Cysteine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(O)=O	2363.9	Standard non polar	33892256
Tyrosyl-Cysteine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(O)=O	2931.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Cysteine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CS)C(=O)O)C=C1	2728.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CC=C(O)C=C1	2684.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TMS,isomer #3	C[Si](C)(C)SCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2823.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O	2769.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CS)C(=O)O	2702.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2678.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O)[Si](C)(C)C	2907.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2715.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CS[Si](C)(C)C)C(=O)O)C=C1	2796.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS)C(=O)O	2730.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)C=C1	2661.7	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	2740.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2665.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2609.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2807.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TMS,isomer #9	C[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2766.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2757.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2601.7	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2777.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2642.3	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2624.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2609.4	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2913.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #12	C[Si](C)(C)SCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2846.6	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2751.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2796.8	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O	2833.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O	2726.9	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2677.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS)C(=O)O[Si](C)(C)C	2537.5	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2651.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2588.0	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2804.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O	2709.2	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2786.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	2717.8	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2854.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2644.7	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2709.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C	2637.2	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2719.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2694.4	Standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2659.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2712.3	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2765.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2688.8	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2767.0	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(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	2882.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #11	C[Si](C)(C)SCC(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	2920.7	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2755.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2712.9	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2792.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2682.3	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2683.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2672.6	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2946.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2823.5	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2792.7	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2784.2	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2841.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2789.0	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2841.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2830.5	Standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2691.7	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2782.7	Standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2891.7	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2811.9	Standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2773.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2781.9	Standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)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	2849.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CS)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	2821.7	Standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2959.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2900.2	Standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[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	2876.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[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	2915.4	Standard non polar	33892256
Tyrosyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	2952.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[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	2903.3	Standard non polar	33892256
Tyrosyl-Cysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CS)C(=O)O)C=C1	2989.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CC=C(O)C=C1	2965.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3076.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O	3009.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CS)C(=O)O	2963.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3231.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3316.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3213.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3338.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O	3267.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3246.2	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1	3254.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C	3161.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3137.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3298.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3278.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3531.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3255.0	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.2	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3327.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.0	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(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	3616.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(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	3410.8	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3481.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3378.3	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O	3502.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O	3288.7	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O[Si](C)(C)C(C)(C)C	3427.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O[Si](C)(C)C(C)(C)C	3173.7	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3424.1	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3212.5	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O	3597.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O	3337.9	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3576.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3313.0	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3601.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3239.6	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3485.5	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O)[Si](C)(C)C(C)(C)C	3251.3	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3445.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3332.4	Standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3426.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3336.4	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3732.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3446.5	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3666.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3497.0	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3806.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3602.2	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3760.4	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3448.2	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3782.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3418.9	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3635.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.8	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3922.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3538.6	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3791.0	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3509.2	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS)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	3791.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS)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	3511.0	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3786.6	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.0	Standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3632.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.4	Standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	4086.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3653.0	Standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.9	Semi standard non polar	33892256
Tyrosyl-Cysteine,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(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.6	Standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3977.7	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3695.3	Standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)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	4124.8	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CS[Si](C)(C)C(C)(C)C)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	3720.0	Standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[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	3984.3	Semi standard non polar	33892256
Tyrosyl-Cysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.6	Standard non polar	33892256

Spectra

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

FDB112106

KNApSAcK ID

Not Available

Chemspider ID

488701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

562177

PDB ID

Not Available

ChEBI ID

174713

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

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 ]
Zhang H, Xu Y, Joseph J, Kalyanaraman B: Influence of intramolecular electron transfer mechanism in biological nitration, nitrosation, and oxidation of redox-sensitive amino acids. Methods Enzymol. 2008;440:65-94. doi: 10.1016/S0076-6879(07)00804-X. [PubMed:18423211 ]
Lee Y, Lee DH, Sarjeant AA, Karlin KD: Thiol-copper(I) and disulfide-dicopper(I) complex O2-reactivity leading to sulfonate-copper(II) complex or the formation of a cross-linked thioether-phenol product with phenol addition. J Inorg Biochem. 2007 Nov;101(11-12):1845-58. Epub 2007 Jun 16. [PubMed:17651805 ]
Zhang H, Zielonka J, Sikora A, Joseph J, Xu Y, Kalyanaraman B: The effect of neighboring methionine residue on tyrosine nitration and oxidation in peptides treated with MPO, H2O2, and NO2(-) or peroxynitrite and bicarbonate: role of intramolecular electron transfer mechanism? Arch Biochem Biophys. 2009 Apr 15;484(2):134-45. doi: 10.1016/j.abb.2008.11.018. Epub 2008 Nov 24. [PubMed:19056332 ]

Showing metabocard for Tyrosyl-Cysteine (HMDB0029102)

MOL for HMDB0029102 (Tyrosyl-Cysteine)

3D MOL for HMDB0029102 (Tyrosyl-Cysteine)

3D SDF for HMDB0029102 (Tyrosyl-Cysteine)

3D-SDF for HMDB0029102 (Tyrosyl-Cysteine)

PDB for HMDB0029102 (Tyrosyl-Cysteine)

3D PDB for HMDB0029102 (Tyrosyl-Cysteine)

SMILES for HMDB0029102 (Tyrosyl-Cysteine)

INCHI for HMDB0029102 (Tyrosyl-Cysteine)

Structure for HMDB0029102 (Tyrosyl-Cysteine)

3D Structure for HMDB0029102 (Tyrosyl-Cysteine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized