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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:05 UTC

Update Date

2021-09-14 15:47:04 UTC

HMDB ID

HMDB0028948

Secondary Accession Numbers

HMDB28948

Metabolite Identification

Common Name

Lysylcysteine

Description

Lysylcysteine is a dipeptide composed of lysine and cysteine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028948
     RDKit          3D
Lysylcysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.5556   -1.3797   -2.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7687   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.7735   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.2932   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.0942    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    0.5105    1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3071   -0.4147    2.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.1241    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.9720   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.7656    0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.3059    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4895    0.1504   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    0.8279   -1.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.9966    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.0569    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    2.5951    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -0.7309   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -2.2547   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.1644   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.5333   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -2.0239   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -2.6922   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -2.1352    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.1914   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.3874    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.6952   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.3322    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.6969    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2147    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.0703    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.0186   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.3870   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.5211    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.1753   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.0821    1.2241 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 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  1
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
M  END

      
  Mrv1652304062013582D          

 16 15  0  0  0  0            999 V2000
10000.4527 9998.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.7385 9998.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9998.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5950 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8811 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1651 9998.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4510 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7351 9998.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3089 9997.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0241 9999.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9998.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8815 9998.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.4527 9999.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1672 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7385 9999.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028948

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC[C@H](N)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3S/c10-4-2-1-3-6(11)8(13)12-7(5-16)9(14)15/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1

> <INCHI_KEY>
QBGPXOGXCVKULO-BQBZGAKWSA-N

> <FORMULA>
C9H19N3O3S

> <MOLECULAR_WEIGHT>
249.33

> <EXACT_MASS>
249.114712658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.327671385076144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2,6-diaminohexanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-3.61851418214195

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.83275438027239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6297826901326333

> <JCHEM_PKA_STRONGEST_BASIC>
10.439860750268291

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
62.8332

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2,6-diaminohexanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028948
     RDKit          3D
Lysylcysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.5556   -1.3797   -2.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7687   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.7735   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.2932   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.0942    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    0.5105    1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3071   -0.4147    2.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.1241    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.9720   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.7656    0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.3059    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4895    0.1504   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    0.8279   -1.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.9966    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.0569    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    2.5951    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -0.7309   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -2.2547   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.1644   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.5333   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -2.0239   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -2.6922   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -2.1352    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.1914   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.3874    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.6952   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.3322    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.6969    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2147    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.0703    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.0186   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.3870   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.5211    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.1753   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.0821    1.2241 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 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  1
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  6
 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    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8667.5128664.175   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8666.1798663.405   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8664.8458664.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.5108663.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.1778664.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.8458663.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8659.5088664.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8658.1758663.405   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8656.8398664.175   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8663.5108661.865   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8664.8458665.716   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8668.8458663.405   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0    8670.1798664.175   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0    8667.5128665.716   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8668.8458666.486   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8666.1798666.486   0.000  0.00  0.00           O+0
CONECT    1    2   12   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028948
HETATM    1  N1  UNL     1       4.556  -1.380  -2.700  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.399  -0.769  -2.069  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.836  -1.773  -1.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.614  -1.293  -0.358  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.941  -0.094   0.421  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.836   0.510   1.225  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.307  -0.415   2.206  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.244   1.124   0.484  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.125   1.972  -0.437  1.00  0.00           O  
HETATM   10  N3  UNL     1      -1.586   0.766   0.793  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.747   1.306   0.127  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.489   0.150  -0.515  1.00  0.00           C  
HETATM   13  S1  UNL     1      -4.942   0.828  -1.348  1.00  0.00           S  
HETATM   14  C9  UNL     1      -3.667   1.997   1.028  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.379   2.057   2.248  1.00  0.00           O  
HETATM   16  O3  UNL     1      -4.846   2.595   0.624  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.013  -0.731  -3.391  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.346  -2.255  -3.194  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.735   0.164  -1.612  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.655  -0.533  -2.862  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.673  -2.024  -0.388  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.595  -2.692  -1.706  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.282  -2.135   0.312  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.808  -1.191  -1.103  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.740  -0.387   1.164  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.415   0.695  -0.199  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.325   1.332   1.834  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.985  -0.697   2.926  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.139  -1.215   1.710  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.781   0.070   1.543  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.388   2.019  -0.631  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.830  -0.387  -1.222  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.852  -0.521   0.294  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.573  -0.175  -2.081  1.00  0.00           H  
HETATM   35  H19 UNL     1      -5.472   3.082   1.224  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    8   27
CONECT    7   28   29
CONECT    8    9    9   10
CONECT   10   11   30
CONECT   11   12   14   31
CONECT   12   13   32   33
CONECT   13   34
CONECT   14   15   15   16
CONECT   16   35
END

HMDB0028948
     RDKit          3D
Lysylcysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.5556   -1.3797   -2.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.7687   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -1.7735   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.2932   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.0942    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    0.5105    1.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3071   -0.4147    2.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.1241    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.9720   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.7656    0.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    1.3059    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4895    0.1504   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    0.8279   -1.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.9966    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.0569    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    2.5951    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -0.7309   -3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -2.2547   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    0.1644   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.5333   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -2.0239   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -2.6922   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -2.1352    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.1914   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.3874    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.6952   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.3322    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.6969    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.2147    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.0703    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.0186   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.3870   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -0.5211    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -0.1753   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.0821    1.2241 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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 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  1
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  6
 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
K-C Dipeptide	HMDB
KC Dipeptide	HMDB
L-Lys-L-cys	HMDB
L-Lysyl-L-cysteine	HMDB
Lys-cys	HMDB
Lysine cysteine dipeptide	HMDB
Lysine-cysteine dipeptide	HMDB
Lysyl-cysteine	HMDB
N-L-Lysyl-L-cysteine	HMDB
N-Lysylcysteine	HMDB
Lysylcysteine	HMDB

Chemical Formula

C₉H₁₉N₃O₃S

Average Molecular Weight

249.33

Monoisotopic Molecular Weight

249.114712658

IUPAC Name

(2R)-2-[(2S)-2,6-diaminohexanamido]-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-[(2S)-2,6-diaminohexanamido]-3-sulfanylpropanoic acid

CAS Registry Number

106325-92-2

SMILES

NCCCC[C@H](N)C(=O)N[C@@H](CS)C(O)=O

InChI Identifier

InChI=1S/C9H19N3O3S/c10-4-2-1-3-6(11)8(13)12-7(5-16)9(14)15/h6-7,16H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.58	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.9 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	10.44	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	26.33 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
DeepCCS	[M+H]+	160.315	30932474
DeepCCS	[M-H]-	157.957	30932474
DeepCCS	[M-2H]-	190.843	30932474
DeepCCS	[M+Na]+	166.409	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylcysteine	NCCCC[C@H](N)C(=O)N[C@@H](CS)C(O)=O	3316.0	Standard polar	33892256
Lysylcysteine	NCCCC[C@H](N)C(=O)N[C@@H](CS)C(O)=O	2268.1	Standard non polar	33892256
Lysylcysteine	NCCCC[C@H](N)C(=O)N[C@@H](CS)C(O)=O	2450.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylcysteine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN	2292.3	Semi standard non polar	33892256
Lysylcysteine,1TMS,isomer #2	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2429.0	Semi standard non polar	33892256
Lysylcysteine,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2472.7	Semi standard non polar	33892256
Lysylcysteine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O	2366.4	Semi standard non polar	33892256
Lysylcysteine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CS)C(=O)O	2266.5	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCCCN	2422.4	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCCCN	2345.9	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2386.3	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2344.0	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2486.6	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2342.4	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2342.9	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2277.2	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2359.5	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2282.5	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2439.8	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2316.6	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2267.9	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2241.7	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2464.6	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2468.0	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2538.8	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2486.3	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2396.8	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #7	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2410.9	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2494.2	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2349.3	Standard non polar	33892256
Lysylcysteine,2TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2608.5	Semi standard non polar	33892256
Lysylcysteine,2TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2404.5	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2478.9	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2466.6	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2591.8	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #10	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2580.3	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2449.1	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2511.5	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2690.0	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #12	C[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2624.8	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2488.6	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2561.1	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2644.5	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2498.0	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2611.1	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2487.8	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2447.9	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2456.2	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2542.5	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2498.1	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2475.7	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2433.8	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2547.0	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2476.0	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2409.5	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2439.0	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2470.5	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2437.1	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2479.1	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2432.5	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2327.7	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2393.4	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2598.9	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2469.5	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2370.1	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2426.4	Standard non polar	33892256
Lysylcysteine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2575.2	Semi standard non polar	33892256
Lysylcysteine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2590.0	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.8	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2593.6	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2548.0	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2574.1	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2710.3	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2679.0	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2673.7	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2696.0	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2526.4	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2644.5	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2606.6	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #14	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2637.6	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2654.2	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #15	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2669.2	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2783.8	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2624.5	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2592.1	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2595.4	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2569.0	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2598.9	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2577.2	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2598.2	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2429.0	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2553.4	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2682.4	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2601.4	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2461.8	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2582.3	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2601.7	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2560.6	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2545.2	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2569.5	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2385.8	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2550.3	Standard non polar	33892256
Lysylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2512.6	Semi standard non polar	33892256
Lysylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2547.9	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2705.2	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2673.1	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2696.1	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2733.5	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2668.6	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2755.7	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2777.5	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CS)C(=O)O	2737.5	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2620.1	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.3	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2472.9	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2669.4	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2640.6	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2684.0	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2665.1	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2694.4	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2756.9	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2685.2	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2570.6	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2670.9	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2563.1	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2680.8	Standard non polar	33892256
Lysylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2864.1	Semi standard non polar	33892256
Lysylcysteine,5TMS,isomer #9	C[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2783.1	Standard non polar	33892256
Lysylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2868.4	Semi standard non polar	33892256
Lysylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2781.8	Standard non polar	33892256
Lysylcysteine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2693.1	Semi standard non polar	33892256
Lysylcysteine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2751.2	Standard non polar	33892256
Lysylcysteine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2682.8	Semi standard non polar	33892256
Lysylcysteine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2770.4	Standard non polar	33892256
Lysylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2809.1	Semi standard non polar	33892256
Lysylcysteine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2803.8	Standard non polar	33892256
Lysylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2907.5	Semi standard non polar	33892256
Lysylcysteine,6TMS,isomer #5	C[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2839.5	Standard non polar	33892256
Lysylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2948.4	Semi standard non polar	33892256
Lysylcysteine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2854.7	Standard non polar	33892256
Lysylcysteine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN	2575.8	Semi standard non polar	33892256
Lysylcysteine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2670.7	Semi standard non polar	33892256
Lysylcysteine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O	2714.9	Semi standard non polar	33892256
Lysylcysteine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O	2637.6	Semi standard non polar	33892256
Lysylcysteine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CS)C(=O)O	2531.0	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCCCN	2953.0	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCCCN	2792.0	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2913.4	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2750.5	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2957.3	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2729.2	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2866.5	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2692.0	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2874.5	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2698.8	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2945.5	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2731.7	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2794.9	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2674.8	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2966.9	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2891.7	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3045.2	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	2898.2	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2918.5	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2839.1	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	3010.2	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	2757.1	Standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3071.9	Semi standard non polar	33892256
Lysylcysteine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2764.9	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3207.1	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.8	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3298.6	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3122.9	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3201.2	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3075.6	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3402.8	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3166.3	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3243.4	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3117.7	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	3341.7	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O	3051.0	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.9	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.6	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3196.7	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2997.1	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3235.5	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3044.5	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3168.4	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	2992.3	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3250.3	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3076.3	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3162.9	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3040.4	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3173.4	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3003.5	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.2	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.2	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3074.5	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.6	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3281.2	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.6	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.9	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.6	Standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3321.1	Semi standard non polar	33892256
Lysylcysteine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3133.3	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3499.8	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3275.6	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.4	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.6	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3648.1	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3369.1	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3650.1	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3356.4	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3500.3	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3299.0	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3503.9	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.2	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3566.8	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.6	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3639.7	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CS)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3305.3	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3515.3	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3284.7	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](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	3509.8	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](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	3275.0	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.4	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.3	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](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	3414.7	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](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	3254.2	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.4	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.1	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](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	3443.3	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](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	3288.0	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3528.0	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3263.1	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3525.3	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3253.7	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.0	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.1	Standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.6	Semi standard non polar	33892256
Lysylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.1	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3847.4	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3481.0	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3830.5	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3514.0	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](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	3828.2	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](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	3519.2	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3816.4	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CS)C(=O)O	3559.9	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3841.3	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](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	3478.6	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3662.4	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3441.3	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3743.0	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.6	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.3	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3505.2	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3828.1	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3519.7	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3708.9	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.8	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3716.3	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.1	Standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3950.9	Semi standard non polar	33892256
Lysylcysteine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3559.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylcysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylcysteine 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 - Lysylcysteine 10V, Negative-QTOF	splash10-0002-0090000000-fdd9aaa7004590ce4e91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylcysteine 20V, Negative-QTOF	splash10-008a-9640000000-cb571823650a33ae3b6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylcysteine 40V, Negative-QTOF	splash10-001i-9000000000-a3dc09fd6acb35dc310b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylcysteine 10V, Positive-QTOF	splash10-0udi-0290000000-4a6e738bc9c184b8d4c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylcysteine 20V, Positive-QTOF	splash10-0f89-9810000000-380ec72ac549abfe052b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylcysteine 40V, Positive-QTOF	splash10-0a4i-9300000000-4b40f1ff1f2a5bf41dfa	2021-09-23	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

FDB111971

KNApSAcK ID

Not Available

Chemspider ID

32700030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71816170

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

Not Available

Showing metabocard for Lysylcysteine (HMDB0028948)

MOL for HMDB0028948 (Lysylcysteine)

3D MOL for HMDB0028948 (Lysylcysteine)

3D SDF for HMDB0028948 (Lysylcysteine)

3D-SDF for HMDB0028948 (Lysylcysteine)

PDB for HMDB0028948 (Lysylcysteine)

3D PDB for HMDB0028948 (Lysylcysteine)

SMILES for HMDB0028948 (Lysylcysteine)

INCHI for HMDB0028948 (Lysylcysteine)

Structure for HMDB0028948 (Lysylcysteine)

3D Structure for HMDB0028948 (Lysylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra