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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:08 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028961

Secondary Accession Numbers

HMDB28961

Metabolite Identification

Common Name

Lysylthreonine

Description

Lysylthreonine is a dipeptide composed of lysine and threonine. 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

HMDB0028961
     RDKit          3D
Lysylthreonine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.2991   -0.6972    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2134    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5028   -1.6999    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.1383   -0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    0.4548   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.3534   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.2883   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.9868   -1.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6903    1.6484    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0125   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.8280   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.0493   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.0953    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5153    1.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.9194   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    2.1211   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.5942   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9870    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.4056    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.1323    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.9949    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -2.6977    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.6499   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.9729    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.6993   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.4961    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.9667    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.7175   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.5882   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.3461    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.5700   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.5199   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.6112   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.6781    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -1.7728    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -0.0454    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.0658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102    1.2188   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 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
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
M  END

      
  Mrv1652304062014002D          

 17 16  0  0  0  0            999 V2000
10001.0488 9999.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3346 9998.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6201 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9049 9998.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.1909 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4770 9998.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7610 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0468 9998.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3309 9999.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9049 9998.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.620110000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7634 9998.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.048810000.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.763410000.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.334610000.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4777 9999.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7634 9998.0236    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 13  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 17  1  1  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028961

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
ZOKVLMBYDSIDKG-CSMHCCOUSA-N

> <FORMULA>
C10H21N3O4

> <MOLECULAR_WEIGHT>
247.295

> <EXACT_MASS>
247.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.063375784485153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-4.263217618296803

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.975864761854357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5702773441520375

> <JCHEM_PKA_STRONGEST_BASIC>
10.21134611834323

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
61.069399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028961
     RDKit          3D
Lysylthreonine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.2991   -0.6972    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2134    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5028   -1.6999    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.1383   -0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    0.4548   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.3534   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.2883   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.9868   -1.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6903    1.6484    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0125   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.8280   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.0493   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.0953    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5153    1.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.9194   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    2.1211   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.5942   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9870    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.4056    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.1323    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.9949    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -2.6977    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.6499   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.9729    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.6993   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.4961    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.9667    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.7175   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.5882   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.3461    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.5700   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.5199   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.6112   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.6781    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -1.7728    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -0.0454    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.0658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102    1.2188   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 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
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  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    8668.6248665.287   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8667.2918664.517   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8665.9588665.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.6228664.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.2908665.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9578664.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.6218665.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.2878664.517   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8657.9518665.287   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8664.6228662.978   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8665.9588666.828   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8669.9588664.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.6248666.828   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8669.9588667.599   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8667.2918667.599   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8671.2928665.287   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8669.9588662.977   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
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   17   16                                                  
CONECT   13    1   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028961
HETATM    1  C1  UNL     1      -3.299  -0.697   1.792  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.230  -1.213   0.386  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.503  -1.700   0.048  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.896  -0.138  -0.618  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.606   0.455  -0.390  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.542   0.353  -1.325  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.762  -0.288  -2.390  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.737   0.987  -1.013  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.690   1.648   0.276  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.885  -0.012  -0.942  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.127   0.828  -0.610  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.352  -0.049  -0.509  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.195  -1.095   0.574  1.00  0.00           C  
HETATM   14  N3  UNL     1       3.990  -0.515   1.868  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.911   0.919  -0.682  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.603   2.121  -0.548  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.233   0.594  -0.895  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.410  -0.987   2.409  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.382   0.406   1.860  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.180  -1.132   2.326  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.460  -1.995   0.335  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.416  -2.698   0.002  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.855  -0.650  -1.618  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.475   0.973   0.502  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.998   1.699  -1.810  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.116   2.496   0.284  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.503   0.967   1.031  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.667  -0.717  -0.116  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.010  -0.588  -1.862  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.953   1.346   0.334  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.311   1.570  -1.413  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.612  -0.520  -1.458  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.188   0.611  -0.204  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.142  -1.678   0.610  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.354  -1.773   0.331  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.815  -0.045   2.259  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.129   0.066   1.930  1.00  0.00           H  
HETATM   38  H21 UNL     1      -6.010   1.219  -0.757  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5   15   23
CONECT    5    6   24
CONECT    6    7    7    8
CONECT    8    9   10   25
CONECT    9   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   36   37
CONECT   15   16   16   17
CONECT   17   38
END

HMDB0028961
     RDKit          3D
Lysylthreonine
 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.2991   -0.6972    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.2134    0.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5028   -1.6999    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -0.1383   -0.6180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    0.4548   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.3534   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -0.2883   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.9868   -1.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6903    1.6484    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -0.0125   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.8280   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.0493   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -1.0953    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5153    1.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    0.9194   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    2.1211   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.5942   -0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.9870    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    0.4056    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.1323    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.9949    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -2.6977    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.6499   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.9729    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    1.6993   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.4961    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.9667    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.7175   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.5882   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.3461    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.5700   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -0.5199   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.6112   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.6781    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -1.7728    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -0.0454    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.0658    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102    1.2188   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 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
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
K-T	ChEBI
KT	ChEBI
L-Lys-L-THR	ChEBI
Lysyl-threonine	ChEBI
K-T Dipeptide	HMDB
KT Dipeptide	HMDB
L-Lysyl-L-threonine	HMDB
Lys-THR	HMDB
Lysine threonine dipeptide	HMDB
Lysine-threonine dipeptide	HMDB
N-L-Lysyl-L-threonine	HMDB
N-Lysylthreonine	HMDB
Lysylthreonine	ChEBI

Chemical Formula

C₁₀H₂₁N₃O₄

Average Molecular Weight

247.295

Monoisotopic Molecular Weight

247.153206168

IUPAC Name

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

Traditional Name

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

CAS Registry Number

97791-84-9

SMILES

C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

InChI Identifier

InChI=1S/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1

InChI Key

ZOKVLMBYDSIDKG-CSMHCCOUSA-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
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Primary aliphatic amine
Alcohol
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73606 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028961)

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	-4.2	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	21.6 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.07 m³·mol⁻¹	ChemAxon
Polarizability	26.06 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]+	162.156	30932474
DeepCCS	[M-H]-	159.761	30932474
DeepCCS	[M-2H]-	192.645	30932474
DeepCCS	[M+Na]+	168.069	30932474

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	9.6603 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.3 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	462.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	400.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	301.2 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	250.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	995.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	575.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.0 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	594.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	931.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	746.7 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	423.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	3294.9	Standard polar	33892256
Lysylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2254.8	Standard non polar	33892256
Lysylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2271.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylthreonine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2217.4	Semi standard non polar	33892256
Lysylthreonine,1TMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2181.0	Semi standard non polar	33892256
Lysylthreonine,1TMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2246.5	Semi standard non polar	33892256
Lysylthreonine,1TMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2339.4	Semi standard non polar	33892256
Lysylthreonine,1TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2137.8	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2222.8	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #10	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2376.6	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2245.8	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #12	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2475.1	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2279.0	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2326.2	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2196.4	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2250.6	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2319.5	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2158.9	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2360.1	Semi standard non polar	33892256
Lysylthreonine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2214.3	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2302.4	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.5	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2222.1	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2345.7	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2390.1	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.4	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2255.4	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2372.4	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2467.8	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.6	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2299.7	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2424.4	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #15	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2503.7	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #15	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2437.8	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #16	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2486.3	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #16	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2454.6	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2350.1	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2397.3	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #18	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2405.2	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #18	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2437.2	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2351.7	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2312.2	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2231.3	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2260.3	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2389.8	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2410.3	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2279.4	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2325.1	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2411.3	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2395.0	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2296.8	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2352.7	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2477.9	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2403.3	Standard non polar	33892256
Lysylthreonine,3TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.7	Semi standard non polar	33892256
Lysylthreonine,3TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2404.1	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.8	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2440.5	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2472.1	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2466.4	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2292.4	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2471.8	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #12	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2505.4	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #12	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2484.0	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2455.4	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2516.4	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2388.9	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2480.1	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #15	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2442.4	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #15	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2485.4	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #16	C[C@@H](O)[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	2457.6	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #16	C[C@@H](O)[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	2514.9	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2415.7	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2542.9	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #18	C[C@@H](O)[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	2653.0	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #18	C[C@@H](O)[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	2552.3	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2279.1	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2383.5	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2394.0	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2448.4	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2290.1	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2402.7	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2477.7	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2433.1	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2352.9	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2463.5	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2518.9	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2489.8	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2482.4	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2517.8	Standard non polar	33892256
Lysylthreonine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.1	Semi standard non polar	33892256
Lysylthreonine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2461.5	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2341.4	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2503.0	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2440.3	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2578.1	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C	2673.4	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C	2593.9	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #12	C[C@@H](O)[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	2653.8	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #12	C[C@@H](O)[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	2634.9	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2536.6	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2515.2	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.8	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2548.0	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2459.9	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2513.2	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2493.6	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2514.6	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[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	2526.6	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[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	2545.9	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2487.0	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2572.1	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[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	2692.2	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[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	2592.8	Standard non polar	33892256
Lysylthreonine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[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	2478.4	Semi standard non polar	33892256
Lysylthreonine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[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	2550.8	Standard non polar	33892256
Lysylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[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	2544.1	Semi standard non polar	33892256
Lysylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[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	2585.3	Standard non polar	33892256
Lysylthreonine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2532.8	Semi standard non polar	33892256
Lysylthreonine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2608.0	Standard non polar	33892256
Lysylthreonine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2690.4	Semi standard non polar	33892256
Lysylthreonine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[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[Si](C)(C)C	2623.6	Standard non polar	33892256
Lysylthreonine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[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	2738.0	Semi standard non polar	33892256
Lysylthreonine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[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	2662.0	Standard non polar	33892256
Lysylthreonine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[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	2703.1	Semi standard non polar	33892256
Lysylthreonine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[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	2663.7	Standard non polar	33892256
Lysylthreonine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[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	2779.8	Semi standard non polar	33892256
Lysylthreonine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[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	2701.9	Standard non polar	33892256
Lysylthreonine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2461.1	Semi standard non polar	33892256
Lysylthreonine,1TBDMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2446.5	Semi standard non polar	33892256
Lysylthreonine,1TBDMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2489.1	Semi standard non polar	33892256
Lysylthreonine,1TBDMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2571.2	Semi standard non polar	33892256
Lysylthreonine,1TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2401.3	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2700.1	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #10	C[C@@H](O)[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	2806.3	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #11	C[C@@H](O)[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	2745.2	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #12	C[C@@H](O)[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	2914.3	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2724.3	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2789.0	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2692.2	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2723.1	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2780.5	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2669.5	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2834.5	Semi standard non polar	33892256
Lysylthreonine,2TBDMS,isomer #9	C[C@@H](O)[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	2723.4	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2955.0	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2854.7	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[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	2935.6	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[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	2883.8	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	3072.7	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	2916.2	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[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	2962.9	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[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	2920.9	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #13	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	3154.6	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #13	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	2941.8	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3039.9	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.7	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #15	C[C@@H](O)[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)C(=O)O	3189.5	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #15	C[C@@H](O)[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)C(=O)O	2957.9	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #16	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	3188.1	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #16	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	2951.4	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #17	C[C@@H](O)[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	3038.0	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #17	C[C@@H](O)[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	2916.6	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #18	C[C@@H](O)[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	3090.5	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #18	C[C@@H](O)[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	2947.2	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3006.8	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2874.8	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2929.9	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2840.3	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3064.3	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2922.9	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2981.7	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2858.8	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3099.0	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2901.1	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3007.0	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2891.6	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3168.8	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	2934.2	Standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	3043.8	Semi standard non polar	33892256
Lysylthreonine,3TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	2921.2	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3249.2	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3079.1	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3341.3	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3135.5	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3212.5	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.9	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #12	C[C@@H](O)[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)C(=O)O[Si](C)(C)C(C)(C)C	3415.6	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #12	C[C@@H](O)[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)C(=O)O[Si](C)(C)C(C)(C)C	3149.6	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	3415.5	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN[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	3148.5	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O[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	3258.7	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O[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	3143.1	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #15	C[C@@H](O)[C@@H](C(=O)O[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	3308.8	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #15	C[C@@H](O)[C@@H](C(=O)O[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	3163.9	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)O)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	3368.5	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)O)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	3164.6	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[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	3362.1	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[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	3170.5	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #18	C[C@@H](O)[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	3522.9	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #18	C[C@@H](O)[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	3191.3	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3172.3	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3067.3	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	3323.7	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	3089.3	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3192.5	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3087.6	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	3365.7	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[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[Si](C)(C)C(C)(C)C	3113.5	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.9	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.0	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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)C(=O)O	3433.2	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[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)C(=O)O	3146.9	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3441.3	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3142.1	Standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3307.3	Semi standard non polar	33892256
Lysylthreonine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3115.3	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.9	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.6	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[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	3572.6	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[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	3351.5	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	3740.1	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #11	C[C@@H](O)[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[Si](C)(C)C(C)(C)C	3367.1	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O)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)[Si](C)(C)C(C)(C)C	3683.7	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O)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)[Si](C)(C)C(C)(C)C	3409.8	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[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)C(=O)O[Si](C)(C)C(C)(C)C	3623.8	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[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)C(=O)O[Si](C)(C)C(C)(C)C	3300.7	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3621.6	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCCCN[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	3299.2	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3542.2	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3307.0	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3559.1	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[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	3321.5	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)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	3617.1	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)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	3327.6	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[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	3617.0	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[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	3335.4	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3762.8	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[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	3357.1	Standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(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	3574.8	Semi standard non polar	33892256
Lysylthreonine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(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	3340.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylthreonine 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 - Lysylthreonine 10V, Positive-QTOF	splash10-0ufr-0910000000-6ad36aa5830e27ef9074	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylthreonine 20V, Positive-QTOF	splash10-0ue9-7910000000-2058737b724c4411542d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylthreonine 40V, Positive-QTOF	splash10-0zfr-9500000000-3c3690fc2d76c39004d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylthreonine 10V, Negative-QTOF	splash10-0002-0190000000-5dc2463e2270c8b2324d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylthreonine 20V, Negative-QTOF	splash10-004l-2920000000-6bce876b1dc98d691603	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylthreonine 40V, Negative-QTOF	splash10-0006-9100000000-630a8efcc11bb929565b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

FDB111984

KNApSAcK ID

Not Available

Chemspider ID

5374285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7010718

PDB ID

Not Available

ChEBI ID

73606

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

Maillard N, Biswas R, Darbre T, Reymond JL: Combinatorial discovery of peptide dendrimer enzyme models hydrolyzing isobutyryl fluorescein. ACS Comb Sci. 2011 May 9;13(3):310-20. doi: 10.1021/co200006z. Epub 2011 Apr 13. [PubMed:21438622 ]
Kane J, Lackland H, Karakawa WW, Krause RM: Chemical studies on the structure of mucopeptide isolated from Streptococcus bovis. J Bacteriol. 1969 Jul;99(1):175-9. [PubMed:5802603 ]

Showing metabocard for Lysylthreonine (HMDB0028961)

MOL for HMDB0028961 (Lysylthreonine)

3D MOL for HMDB0028961 (Lysylthreonine)

3D SDF for HMDB0028961 (Lysylthreonine)

3D-SDF for HMDB0028961 (Lysylthreonine)

PDB for HMDB0028961 (Lysylthreonine)

3D PDB for HMDB0028961 (Lysylthreonine)

SMILES for HMDB0028961 (Lysylthreonine)

INCHI for HMDB0028961 (Lysylthreonine)

Structure for HMDB0028961 (Lysylthreonine)

3D Structure for HMDB0028961 (Lysylthreonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra