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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:27 UTC

Update Date

2021-09-14 15:46:37 UTC

HMDB ID

HMDB0028780

Secondary Accession Numbers

HMDB28780

Metabolite Identification

Common Name

Cysteinyl-Lysine

Description

Cysteinyl-Lysine is a dipeptide composed of cysteine and lysine. 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

HMDB0028780
     RDKit          3D
Cysteinyl-Lysine
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.5990    0.0262    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.2447    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.2168    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.0190    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.3658    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.1154   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.4043   -0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.5419   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.7919   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.1252   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2544   -0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.7857    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    0.0800    2.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.3578   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.4035   -2.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.7485   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.6586   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    0.9200   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.3264    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.3765    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.5057   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -1.2531   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.4577    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.1266    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.1632    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.5115    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    1.2051   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4151   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.4302   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    1.9421   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.7286    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.0450    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.6795    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.0023    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.6828   -2.3332 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
M  END


  Mrv1652304062013332D          

 16 15  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028780

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(NC(=O)C(N)CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3S/c10-4-2-1-3-7(9(14)15)12-8(13)6(11)5-16/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
WXOFKRKAHJQKLT-UHFFFAOYSA-N

> <FORMULA>
C9H19N3O3S

> <MOLECULAR_WEIGHT>
249.33

> <EXACT_MASS>
249.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.380711496845343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-(2-amino-3-sulfanylpropanamido)hexanoic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.58010196921303

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.781166964641496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.786084576361112

> <JCHEM_PKA_STRONGEST_BASIC>
10.408609045081052

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
62.833200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(2-amino-3-sulfanylpropanamido)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028780
     RDKit          3D
Cysteinyl-Lysine
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.5990    0.0262    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.2447    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.2168    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.0190    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.3658    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.1154   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.4043   -0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.5419   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.7919   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.1252   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2544   -0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.7857    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    0.0800    2.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.3578   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.4035   -2.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.7485   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.6586   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    0.9200   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.3264    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.3765    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.5057   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -1.2531   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.4577    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.1266    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.1632    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.5115    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    1.2051   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4151   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.4302   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    1.9421   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.7286    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.0450    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.6795    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.0023    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.6828   -2.3332 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 16 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       7.906   6.105   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      15.908   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      21.243   6.105   0.000  0.00  0.00           S+0
HETATM   13  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.908   3.025   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.241   3.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028780
HETATM    1  N1  UNL     1       5.599   0.026   0.119  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.431   0.245   0.941  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.191  -0.217   0.133  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.014   0.019   1.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.666  -0.366   0.617  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.017   0.115  -0.590  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.435  -0.404  -0.561  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.470   0.542  -0.563  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.259   1.792  -0.588  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.897   0.125  -0.534  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.804   1.254  -0.490  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.172  -0.786   0.656  1.00  0.00           C  
HETATM   13  S1  UNL     1      -3.795   0.080   2.190  1.00  0.00           S  
HETATM   14  C9  UNL     1       0.510  -0.358  -1.908  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.373  -0.404  -2.871  1.00  0.00           O  
HETATM   16  O3  UNL     1       1.732  -0.749  -2.277  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.340  -0.659  -0.623  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.953   0.920  -0.240  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.272   1.326   1.159  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.493  -0.377   1.854  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.203   0.506  -0.731  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.278  -1.253  -0.147  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.224  -0.458   2.042  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.089   1.127   1.289  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.017  -0.163   1.522  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.646  -1.511   0.610  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.108   1.205  -0.599  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.590  -1.415  -0.540  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.167  -0.430  -1.479  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.444   1.942  -1.201  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.608   1.729   0.443  1.00  0.00           H  
HETATM   32  H16 UNL     1      -5.248  -1.045   0.657  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.529  -1.680   0.597  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.819   1.002   2.442  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.111  -1.683  -2.333  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   14   27
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   12   29
CONECT   11   30   31
CONECT   12   13   32   33
CONECT   13   34
CONECT   14   15   15   16
CONECT   16   35
END

HMDB0028780
     RDKit          3D
Cysteinyl-Lysine
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.5990    0.0262    0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.2447    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.2168    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    0.0190    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.3658    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.1154   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.4043   -0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.5419   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.7919   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.1252   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2544   -0.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.7857    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952    0.0800    2.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.3578   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.4035   -2.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.7485   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.6586   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    0.9200   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    1.3264    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.3765    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.5057   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -1.2531   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.4577    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    1.1266    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.1632    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.5115    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    1.2051   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.4151   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -0.4302   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    1.9421   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    1.7286    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.0450    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.6795    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.0023    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.6828   -2.3332 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-K Dipeptide	HMDB
CK Dipeptide	HMDB
Cys-lys	HMDB
Cysteine lysine dipeptide	HMDB
Cysteine-lysine dipeptide	HMDB
Cysteinyllysine	HMDB
L-Cysteinyl-L-lysine	HMDB
6-Amino-2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]hexanoate	HMDB
6-Amino-2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]hexanoate	HMDB
6-Amino-2-[(2-amino-1-hydroxy-3-sulphanylpropylidene)amino]hexanoic acid	HMDB

Chemical Formula

C₉H₁₉N₃O₃S

Average Molecular Weight

249.33

Monoisotopic Molecular Weight

249.114712179

IUPAC Name

6-amino-2-(2-amino-3-sulfanylpropanamido)hexanoic acid

Traditional Name

6-amino-2-(2-amino-3-sulfanylpropanamido)hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(NC(=O)C(N)CS)C(O)=O

InChI Identifier

InChI=1S/C9H19N3O3S/c10-4-2-1-3-7(9(14)15)12-8(13)6(11)5-16/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)

InChI Key

WXOFKRKAHJQKLT-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Alkylthiol
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028780)

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	-3.62	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.88 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	10.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.83 m³·mol⁻¹	ChemAxon
Polarizability	26.38 Å³	ChemAxon
Number of Rings	0	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]+	158.869	31661259
DarkChem	[M-H]-	153.956	31661259
DeepCCS	[M+H]+	157.904	30932474
DeepCCS	[M-H]-	153.951	30932474
DeepCCS	[M-2H]-	191.358	30932474
DeepCCS	[M+Na]+	167.022	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.0	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	157.1	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.	1.35 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7858 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.07 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	423.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	629.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	60.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	286.2 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	260.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1020.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	598.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.2 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	765.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	805.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	642.5 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	400.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Lysine	NCCCCC(NC(=O)C(N)CS)C(O)=O	3290.4	Standard polar	33892256
Cysteinyl-Lysine	NCCCCC(NC(=O)C(N)CS)C(O)=O	2089.8	Standard non polar	33892256
Cysteinyl-Lysine	NCCCCC(NC(=O)C(N)CS)C(O)=O	2409.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Lysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS	2288.4	Semi standard non polar	33892256
Cysteinyl-Lysine,1TMS,isomer #2	C[Si](C)(C)SCC(N)C(=O)NC(CCCCN)C(=O)O	2422.4	Semi standard non polar	33892256
Cysteinyl-Lysine,1TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O	2424.7	Semi standard non polar	33892256
Cysteinyl-Lysine,1TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O	2362.4	Semi standard non polar	33892256
Cysteinyl-Lysine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN)C(=O)O	2289.3	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS[Si](C)(C)C	2426.2	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS[Si](C)(C)C	2356.6	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #10	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2388.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #10	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2227.7	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #11	C[Si](C)(C)N(C(CS)C(=O)NC(CCCCN)C(=O)O)[Si](C)(C)C	2487.9	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #11	C[Si](C)(C)N(C(CS)C(=O)NC(CCCCN)C(=O)O)[Si](C)(C)C	2384.7	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #12	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2367.5	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #12	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2265.4	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #2	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2411.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #2	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2234.3	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2359.4	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2289.5	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS)[Si](C)(C)C	2264.4	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS)[Si](C)(C)C	2183.7	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O	2456.2	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O	2501.5	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2554.8	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #6	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2488.4	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2388.7	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2377.5	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #8	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2500.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #8	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2342.9	Standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #9	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C	2600.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TMS,isomer #9	C[Si](C)(C)N(CCCCC(NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C	2369.4	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.5	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2456.5	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2611.3	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2622.9	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2459.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C	2502.9	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #12	C[Si](C)(C)SCC(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2711.9	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #12	C[Si](C)(C)SCC(N)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2632.5	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #13	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2498.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #13	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2516.3	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #14	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2655.3	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #14	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2502.6	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #15	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2485.4	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #15	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2403.1	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #16	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2657.3	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #16	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2518.9	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2535.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2395.8	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCCCN)C(=O)O	2498.6	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCCCN)C(=O)O	2444.3	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2451.0	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C	2484.1	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2399.8	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2413.3	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #4	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2467.5	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #4	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2408.6	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CS	2576.4	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CS	2399.0	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2365.0	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2298.4	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2500.5	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2469.2	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2365.7	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2372.3	Standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #9	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2578.9	Semi standard non polar	33892256
Cysteinyl-Lysine,3TMS,isomer #9	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2579.2	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.8	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.4	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.3	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2556.8	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2709.8	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2684.2	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #12	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2527.9	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #12	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2618.5	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #13	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2703.7	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #13	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2703.6	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #14	C[Si](C)(C)SCC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2602.4	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #14	C[Si](C)(C)SCC(C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2649.0	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #15	C[Si](C)(C)SCC(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2648.9	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #15	C[Si](C)(C)SCC(N)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2639.4	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #16	C[Si](C)(C)N(CCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2821.0	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #16	C[Si](C)(C)N(CCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2663.7	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2626.9	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2542.7	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.3	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #18	C[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2591.1	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CS[Si](C)(C)C	2683.5	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CS[Si](C)(C)C	2587.1	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2465.4	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2536.7	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2582.6	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2634.2	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2430.8	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2548.7	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2612.4	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2549.4	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2441.2	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C	2481.8	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #8	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2602.9	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #8	C[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2602.0	Standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2508.1	Semi standard non polar	33892256
Cysteinyl-Lysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2450.9	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2682.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2664.6	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2700.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2715.2	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #11	C[Si](C)(C)NCCCCC(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	2670.2	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #11	C[Si](C)(C)NCCCCC(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	2753.0	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2808.6	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2731.4	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2480.5	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2643.4	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2615.4	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #3	C[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2703.4	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2645.1	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2655.2	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2615.6	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2691.8	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2788.5	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2736.1	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2589.6	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2611.8	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #8	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2590.1	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #8	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2670.7	Standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #9	C[Si](C)(C)SCC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2890.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TMS,isomer #9	C[Si](C)(C)SCC(C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2808.0	Standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2847.9	Semi standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2799.8	Standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2688.1	Semi standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2740.1	Standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.7	Semi standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #3	C[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2773.3	Standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2799.8	Semi standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2806.8	Standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #5	C[Si](C)(C)SCC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2891.9	Semi standard non polar	33892256
Cysteinyl-Lysine,6TMS,isomer #5	C[Si](C)(C)SCC(C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2849.9	Standard non polar	33892256
Cysteinyl-Lysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2906.7	Semi standard non polar	33892256
Cysteinyl-Lysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2872.3	Standard non polar	33892256
Cysteinyl-Lysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS	2563.8	Semi standard non polar	33892256
Cysteinyl-Lysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CCCCN)C(=O)O	2675.6	Semi standard non polar	33892256
Cysteinyl-Lysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O	2688.7	Semi standard non polar	33892256
Cysteinyl-Lysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O	2618.3	Semi standard non polar	33892256
Cysteinyl-Lysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN)C(=O)O	2556.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2940.7	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2827.8	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2920.7	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2638.4	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2974.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2780.6	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2856.9	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2690.2	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2936.2	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2668.0	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2873.5	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2713.8	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2781.0	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2615.5	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O	2950.7	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O	2916.1	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	3095.9	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2913.7	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2917.3	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2812.3	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	3029.1	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2760.7	Standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C(C)(C)C	3070.1	Semi standard non polar	33892256
Cysteinyl-Lysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C(C)(C)C	2737.6	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3274.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3073.7	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.9	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.8	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3176.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3072.4	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3431.0	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3186.6	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.9	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.2	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3362.5	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3059.5	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.1	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2966.2	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3362.0	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3072.0	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3226.9	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2935.8	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #18	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(CCCCN)C(=O)O	3175.8	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #18	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(CCCCN)C(=O)O	2999.6	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3187.2	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3085.9	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3150.2	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.9	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3194.2	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2998.2	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS	3278.8	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS	2967.7	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3115.0	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2885.7	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.6	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.8	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.5	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.2	Standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3336.6	Semi standard non polar	33892256
Cysteinyl-Lysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3143.5	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3495.3	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3280.0	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3390.3	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3251.4	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3652.0	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3377.7	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCCC(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	3485.4	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCCC(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	3289.4	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(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	3671.1	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCCC(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	3389.3	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CCCCN)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	3508.1	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CCCCN)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	3335.7	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3557.6	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3306.1	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3660.6	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3348.2	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3492.5	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3240.6	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCC(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	3502.7	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCC(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	3272.3	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3626.7	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3308.9	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.5	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.9	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3539.4	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3335.9	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3382.5	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.0	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3531.3	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3266.8	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3370.7	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.1	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3516.6	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3296.0	Standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3422.2	Semi standard non polar	33892256
Cysteinyl-Lysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	3166.9	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3838.5	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3498.0	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3799.6	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3513.1	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCC(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	3823.2	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCC(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	3539.4	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #12	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(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3814.1	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #12	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(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3556.8	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3651.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3447.4	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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[Si](C)(C)C(C)(C)C	3844.1	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(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[Si](C)(C)C(C)(C)C	3520.4	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3769.6	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3481.7	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3717.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN)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	3517.1	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.7	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.3	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.4	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.6	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3697.5	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3511.2	Standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3977.9	Semi standard non polar	33892256
Cysteinyl-Lysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.6	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-Lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fc0-9210000000-7cc6ff74f82a2bb53c63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Lysine GC-MS (1 TMS) - 70eV, Positive	splash10-0fi0-9510000000-12c10cc263e7e41d8b36	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Lysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Lysine 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-Lysine 10V, Positive-QTOF	splash10-0ugi-3390000000-55d769005cdf1b482ab9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 20V, Positive-QTOF	splash10-004i-9410000000-27875d056669c61dde69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 40V, Positive-QTOF	splash10-0a7m-9200000000-9cb265c356d617a30d02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 10V, Negative-QTOF	splash10-0002-1190000000-ff3717f9769c07028011	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 20V, Negative-QTOF	splash10-000t-3960000000-5902e256abee9f8ce70f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 40V, Negative-QTOF	splash10-0faj-9600000000-21d4605c636c46f106af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 10V, Positive-QTOF	splash10-0udi-0190000000-52f465b6d6cb69d91585	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 20V, Positive-QTOF	splash10-001i-6970000000-d7fd9bb3740ba77da72c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 40V, Positive-QTOF	splash10-004i-9000000000-cc2880093fb14f2162e3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 10V, Negative-QTOF	splash10-0002-0090000000-fdd9aaa7004590ce4e91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 20V, Negative-QTOF	splash10-0002-2910000000-e96ce829eda2f9a5148a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Lysine 40V, Negative-QTOF	splash10-003u-9200000000-ff8ea87628b3cc556b49	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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
Predicted 1D NMR	¹H 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

FDB111830

KNApSAcK ID

Not Available

Chemspider ID

14480292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19900079

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

Aliau S, Mattras H, Borgna JL: Identification of covalent attachment site of antiestrogenic estradiol 11 beta-derivatives on human estrogen receptor alpha ligand-binding domain. J Steroid Biochem Mol Biol. 2006 Feb;98(2-3):111-21. Epub 2006 Jan 24. [PubMed:16439113 ]

Showing metabocard for Cysteinyl-Lysine (HMDB0028780)

MOL for HMDB0028780 (Cysteinyl-Lysine)

3D MOL for HMDB0028780 (Cysteinyl-Lysine)

3D SDF for HMDB0028780 (Cysteinyl-Lysine)

3D-SDF for HMDB0028780 (Cysteinyl-Lysine)

PDB for HMDB0028780 (Cysteinyl-Lysine)

3D PDB for HMDB0028780 (Cysteinyl-Lysine)

SMILES for HMDB0028780 (Cysteinyl-Lysine)

INCHI for HMDB0028780 (Cysteinyl-Lysine)

Structure for HMDB0028780 (Cysteinyl-Lysine)

3D Structure for HMDB0028780 (Cysteinyl-Lysine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra