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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-09-13 12:54:17 UTC

Update Date

2022-03-07 02:49:24 UTC

HMDB ID

HMDB0004987

Secondary Accession Numbers

HMDB04987

Metabolite Identification

Common Name

Aspartyllysine

Description

Aspartyllysine is a hydrophilic dipeptide composed of aspartic acid and lysine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. Aspartyllysine is widely distributed in nature and is present in wheat, fish, and other nutrients. It has been demonstrated to be absorbed by the intestinal H+/peptide transporter PepT1. It is excreted by the kidney-specific high-affinity H+/peptide cotransport system (PMID:1982012 , 9922316 , 7589991 ).

Structure

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

HMDB0004987
     RDKit          3D
Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6568    2.4705    0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.0073    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.7013    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.1453   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.1455    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.8043   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -0.8806   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.2360    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -2.3640    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.2729    0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6750    0.9155   -0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.0369    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.9971    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    1.3786    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.4641    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.1222   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -1.6281   -2.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.9835   -1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.4016    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.8193    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    2.7468    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    1.8279   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.9227    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.0316    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.9024   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    0.0005   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.9342    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.8095    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -2.7347    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0364   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.7494   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.4657   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.6980   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8817    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.5206    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    0.9781   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -3.8586   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  1
  7 30  1  0
 10 31  1  6
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END


  Mrv1652305271900032D          

 18 17  0  0  0  0            999 V2000
 2502.2087 2500.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.2087 2501.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9217 2501.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6365 2501.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9217 2502.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.2087 2502.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2502.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7790 2502.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2501.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6365 2502.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7770 2500.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0622 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3471 2500.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6323 2500.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9238 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6386 2500.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9238 2499.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004987

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

> <INCHI_KEY>
OAMLVOVXNKILLQ-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.275

> <EXACT_MASS>
261.132470733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32898223613742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanoic acid

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-6.415408470762041

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.849953145835132

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143712965529338

> <JCHEM_PKA_STRONGEST_BASIC>
10.214205979225845

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.14230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartyl-l-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004987
     RDKit          3D
Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6568    2.4705    0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.0073    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.7013    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.1453   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.1455    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.8043   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -0.8806   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.2360    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -2.3640    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.2729    0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6750    0.9155   -0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.0369    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.9971    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    1.3786    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.4641    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.1222   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -1.6281   -2.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.9835   -1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.4016    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.8193    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    2.7468    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    1.8279   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.9227    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.0316    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.9024   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    0.0005   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.9342    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.8095    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -2.7347    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0364   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.7494   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.4657   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.6980   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8817    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.5206    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    0.9781   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -3.8586   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  1
  7 30  1  0
 10 31  1  6
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    4670.7904667.630   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4670.7904669.170   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4672.1214669.943   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4673.4554669.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4672.1214671.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.7904672.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4669.4554671.484   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4668.1214672.252   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4669.4554669.943   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4673.4554672.252   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    4669.4554666.861   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4668.1174667.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4666.7834666.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4665.4484667.630   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    4664.1144666.861   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    4672.1244666.861   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4673.4594667.630   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4672.1244665.320   0.000  0.00  0.00           O+0
CONECT    1    2   11   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0004987
HETATM    1  N1  UNL     1      -4.657   2.470   0.877  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.601   2.007   0.003  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.087   0.701   0.575  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.963   0.145  -0.296  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.519  -1.145   0.348  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.398  -1.804  -0.426  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.729  -0.881  -0.464  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.968  -1.236   0.123  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.091  -2.364   0.683  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.090  -0.273   0.065  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.675   0.916  -0.626  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.471   0.037   1.511  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.590   0.997   1.546  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.050   1.379   2.638  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.117   1.464   0.363  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.830  -2.122  -1.808  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.259  -1.628  -2.819  1.00  0.00           O  
HETATM   18  O5  UNL     1      -1.888  -2.984  -1.997  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.400   3.402   1.311  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.840   1.819   1.673  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.764   2.747   0.016  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.959   1.828  -1.026  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.677   0.923   1.580  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.919  -0.032   0.627  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.135   0.902  -0.269  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.295   0.001  -1.328  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.239  -0.934   1.380  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.411  -1.810   0.382  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.106  -2.735   0.101  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.596   0.036  -0.930  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.977  -0.749  -0.423  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.983   1.466  -0.111  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.402   0.698  -1.606  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.669  -0.882   2.067  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.574   0.521   1.986  1.00  0.00           H  
HETATM   36  H18 UNL     1       5.807   0.978  -0.198  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.844  -3.859  -2.503  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   16   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   12   31
CONECT   11   32   33
CONECT   12   13   34   35
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   17   18
CONECT   18   37
END

HMDB0004987
     RDKit          3D
Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.6568    2.4705    0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.0073    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.7013    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.1453   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -1.1455    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -1.8043   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -0.8806   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.2360    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -2.3640    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -0.2729    0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6750    0.9155   -0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.0369    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    0.9971    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    1.3786    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.4641    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.1222   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -1.6281   -2.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -2.9835   -1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    3.4016    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.8193    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    2.7468    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    1.8279   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.9227    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.0316    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    0.9024   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    0.0005   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -0.9342    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -1.8095    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -2.7347    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.0364   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.7494   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    1.4657   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.6980   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -0.8817    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.5206    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    0.9781   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -3.8586   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  1
  7 30  1  0
 10 31  1  6
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alpha-Aspartyl-lysine	ChEBI
alpha-Aspartyllysine	ChEBI
DK	ChEBI
L-alpha-Asp-L-lys	ChEBI
L-Asp-L-lys	ChEBI
a-Aspartyl-lysine	Generator
Α-aspartyl-lysine	Generator
a-Aspartyllysine	Generator
Α-aspartyllysine	Generator
L-a-Asp-L-lys	Generator
L-Α-asp-L-lys	Generator
Aspartyllysine	ChEBI
alpha-Asp-lys	HMDB
L-Aspartyl-L-lysine	HMDB
N2-L-a-Aspartyl-L-lysine	HMDB
N2-L-alpha-Aspartyl-L-lysine	HMDB
N-epsilon-(beta-Aspartyl)lysine	MeSH, HMDB
beta-Aspartyl-epsilon-lysine	MeSH, HMDB
Asp-Lys	HMDB, MeSH
Aspartate lysine dipeptide	HMDB
Aspartate-lysine dipeptide	HMDB
Aspartic acid lysine dipeptide	HMDB
Aspartic acid-lysine dipeptide	HMDB
Aspartyl-lysine	HMDB
D-K dipeptide	HMDB
DK dipeptide	HMDB
L-alpha-Aspartyl-L-lysine	HMDB
L-α-Aspartyl-L-lysine	HMDB
N2-Aspartyllysine	HMDB
N2-L-Aspartyl-L-lysine	HMDB
N2-L-alpha-Aspartyllysine	HMDB
N2-L-α-Aspartyl-L-lysine	HMDB
N2-L-α-Aspartyllysine	HMDB
N2-alpha-Aspartyllysine	HMDB
N2-alpha-L-Aspartyl-L-lysine	HMDB
N2-α-Aspartyllysine	HMDB
N2-α-L-Aspartyl-L-lysine	HMDB
alpha-Asp-Lys	HMDB
alpha-L-Asp-L-Lys	HMDB
alpha-L-Aspartyl-L-lysine	HMDB
α-Asp-Lys	HMDB
α-L-Asp-L-Lys	HMDB
α-L-Aspartyl-L-lysine	HMDB

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Weight

261.275

Monoisotopic Molecular Weight

261.132470733

IUPAC Name

(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanoic acid

Traditional Name

L-aspartyl-l-lysine

CAS Registry Number

5891-51-0

SMILES

NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73829 )

Ontology

Not Available

Feces (PMID: 26709303)

Cellular substructure

Cytoplasm (HMDB: HMDB0004987)

Source

Exogenous

Exogenous (HMDB: HMDB0004987)

Food

Food (HMDB: HMDB0004987)

Process

Not Available

Role

Biological role

Essential amino acid (HMDB: HMDB0004987)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.1 g/L	ALOGPS
logP	-4	ALOGPS
logP	-6.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.14 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
DarkChem	[M+H]+	161.22	31661259
DarkChem	[M-H]-	159.472	31661259
DeepCCS	[M+H]+	168.21	30932474
DeepCCS	[M-H]-	165.852	30932474
DeepCCS	[M-2H]-	198.739	30932474
DeepCCS	[M+Na]+	174.304	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	158.6	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	159.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.18 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5818 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	484.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	389.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.8 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	246.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1054.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	564.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.5 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	631.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	976.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	744.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	492.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	3378.2	Standard polar	33892256
Aspartyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	2363.1	Standard non polar	33892256
Aspartyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	2481.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyllysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	2381.7	Semi standard non polar	33892256
Aspartyllysine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O	2343.0	Semi standard non polar	33892256
Aspartyllysine,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2505.4	Semi standard non polar	33892256
Aspartyllysine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O	2437.1	Semi standard non polar	33892256
Aspartyllysine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN)C(=O)O	2354.7	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2398.9	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2469.4	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2568.1	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2418.5	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2427.9	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)C(=O)O	2503.6	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2340.9	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[Si](C)(C)C	2472.3	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2427.2	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2335.1	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C)C(=O)O	2559.0	Semi standard non polar	33892256
Aspartyllysine,2TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[Si](C)(C)C	2642.6	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2445.6	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2449.5	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	3886.1	Standard polar	33892256
Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC(=O)O	2614.4	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC(=O)O	2511.7	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC(=O)O	4079.6	Standard polar	33892256
Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2437.1	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2481.7	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	3736.5	Standard polar	33892256
Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2565.2	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2513.7	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3871.7	Standard polar	33892256
Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2415.3	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2440.3	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3765.2	Standard polar	33892256
Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2686.2	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2601.0	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3678.6	Standard polar	33892256
Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2509.7	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2585.4	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	3464.3	Standard polar	33892256
Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2677.8	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2628.0	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3618.9	Standard polar	33892256
Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2608.4	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2554.3	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3851.6	Standard polar	33892256
Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2542.3	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2522.5	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	3832.5	Standard polar	33892256
Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.2	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2460.9	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4061.6	Standard polar	33892256
Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.7	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2376.5	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4241.7	Standard polar	33892256
Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2540.5	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2584.7	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	3614.9	Standard polar	33892256
Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2542.9	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2564.1	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3952.4	Standard polar	33892256
Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2398.7	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2474.2	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	3802.2	Standard polar	33892256
Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2653.4	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2565.7	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4174.4	Standard polar	33892256
Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2432.4	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2516.6	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3786.3	Standard polar	33892256
Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.4	Semi standard non polar	33892256
Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2543.2	Standard non polar	33892256
Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3497.4	Standard polar	33892256
Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2541.3	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2587.5	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3176.1	Standard polar	33892256
Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2602.9	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2599.7	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3640.6	Standard polar	33892256
Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2668.3	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2609.2	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3275.1	Standard polar	33892256
Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2492.6	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2594.6	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	3107.0	Standard polar	33892256
Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2652.5	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.1	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3204.0	Standard polar	33892256
Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2612.2	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	2574.8	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C	3588.4	Standard polar	33892256
Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.3	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2571.0	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3556.3	Standard polar	33892256
Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2849.6	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2715.2	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3412.7	Standard polar	33892256
Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2664.8	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2651.0	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3288.0	Standard polar	33892256
Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2626.6	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2693.0	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3245.7	Standard polar	33892256
Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2537.4	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2574.8	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3662.0	Standard polar	33892256
Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2379.5	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2493.6	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3580.5	Standard polar	33892256
Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2660.9	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2560.9	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3874.0	Standard polar	33892256
Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2415.9	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2525.3	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3570.1	Standard polar	33892256
Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2665.3	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2645.2	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3375.1	Standard polar	33892256
Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2465.2	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2621.4	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3175.4	Standard polar	33892256
Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2640.2	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2685.7	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3322.2	Standard polar	33892256
Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2543.9	Semi standard non polar	33892256
Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2600.3	Standard non polar	33892256
Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3603.8	Standard polar	33892256
Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2673.6	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2647.9	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3029.5	Standard polar	33892256
Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2667.6	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2663.3	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2978.3	Standard polar	33892256
Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2635.8	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2695.7	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2914.7	Standard polar	33892256
Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2843.7	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2762.8	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3121.8	Standard polar	33892256
Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2451.2	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2625.1	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2846.0	Standard polar	33892256
Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2602.1	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2692.2	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2955.1	Standard polar	33892256
Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.5	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2625.1	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3413.4	Standard polar	33892256
Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2603.6	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2619.4	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3463.7	Standard polar	33892256
Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2836.8	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2752.4	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3167.9	Standard polar	33892256
Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2648.2	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2683.3	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3048.9	Standard polar	33892256
Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2603.0	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2725.0	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2996.7	Standard polar	33892256
Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2851.6	Semi standard non polar	33892256
Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2721.5	Standard non polar	33892256
Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3054.3	Standard polar	33892256
Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2817.3	Semi standard non polar	33892256
Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.6	Standard non polar	33892256
Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2864.1	Standard polar	33892256
Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2646.5	Semi standard non polar	33892256
Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2696.5	Standard non polar	33892256
Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2788.7	Standard polar	33892256
Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2629.5	Semi standard non polar	33892256
Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2729.9	Standard non polar	33892256
Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2732.8	Standard polar	33892256
Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2845.5	Semi standard non polar	33892256
Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2798.0	Standard non polar	33892256
Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2901.0	Standard polar	33892256
Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2874.5	Semi standard non polar	33892256
Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2774.2	Standard non polar	33892256
Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2838.5	Standard polar	33892256
Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2879.6	Semi standard non polar	33892256
Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2809.5	Standard non polar	33892256
Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2732.6	Standard polar	33892256
Aspartyllysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	2642.4	Semi standard non polar	33892256
Aspartyllysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O	2610.7	Semi standard non polar	33892256
Aspartyllysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2733.5	Semi standard non polar	33892256
Aspartyllysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O	2664.2	Semi standard non polar	33892256
Aspartyllysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN)C(=O)O	2609.0	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2884.5	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	2942.6	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2994.1	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2874.3	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	2887.6	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2986.7	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2847.5	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2934.3	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2857.8	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	2828.8	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2997.2	Semi standard non polar	33892256
Aspartyllysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3078.9	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3128.9	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2983.1	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3785.4	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O	3286.3	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O	3024.8	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC(=O)O	3915.3	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	3152.5	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	2999.3	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	3716.6	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.1	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3005.6	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3749.1	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3096.2	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.8	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3712.0	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3342.6	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3089.5	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3641.7	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.3	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.1	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.8	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3368.9	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3090.8	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3591.7	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3266.0	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3037.2	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)O)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3774.8	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3221.3	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3016.1	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3738.7	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3160.9	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.7	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3919.4	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.1	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.9	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4130.8	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3215.5	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3057.5	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3575.8	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.1	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.0	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.3	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3104.5	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2987.2	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3742.0	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3332.3	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3067.4	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3979.3	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.9	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.5	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3752.4	Standard polar	33892256
Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3197.3	Semi standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3026.8	Standard non polar	33892256
Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3506.8	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[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	3400.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[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	3197.2	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[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	3404.6	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](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	3483.8	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](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	3229.3	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](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	3701.1	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](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	3549.8	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](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	3231.2	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N[C@@H](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	3461.0	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.8	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.4	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3579.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3241.2	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3405.4	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	3476.2	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	3217.6	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C	3666.8	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3444.2	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.0	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3620.9	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3702.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3303.6	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC(=O)O)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	3536.1	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](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	3522.2	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](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	3245.1	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](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	3486.4	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3262.4	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.0	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3485.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.7	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3656.8	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.1	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3159.7	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.5	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](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	3534.5	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](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	3214.4	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N[C@@H](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	3796.6	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.2	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.1	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.5	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3565.4	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3261.6	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3518.8	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3396.6	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.7	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.0	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3585.0	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3276.1	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3476.0	Standard polar	33892256
Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.6	Semi standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.3	Standard non polar	33892256
Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.1	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3769.4	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3391.3	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3372.3	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3735.9	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.6	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3342.9	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3770.2	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.2	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.7	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3864.5	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3475.4	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3399.4	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.2	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.7	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.9	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3780.7	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3415.6	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3319.3	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)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	3679.1	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)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	3393.1	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N([C@@H](CCCCN)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	3571.0	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.1	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.7	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3629.2	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3921.1	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.3	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.1	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3732.2	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3406.2	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3384.4	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[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	3762.3	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[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	3441.7	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O[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	3348.3	Standard polar	33892256
Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3917.4	Semi standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.3	Standard non polar	33892256
Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyllysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9110000000-8b8dc801768525722b39	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyllysine GC-MS (2 TMS) - 70eV, Positive	splash10-01wf-9402000000-1a72823f609599ad4cfd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyllysine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartyllysine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-0290000000-027830a818aa8ff300da	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartyllysine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-001i-9200000000-91c7e057bfbe733a021e	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aspartyllysine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-001i-9000000000-e1623e77ca7b3888ddce	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 10V, Positive-QTOF	splash10-002g-1290000000-2dec0edff4c986109982	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 20V, Positive-QTOF	splash10-00dr-9750000000-91f545265e3caa58f1cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 40V, Positive-QTOF	splash10-0006-9100000000-da0ac6e5b33e2e45c27e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 10V, Negative-QTOF	splash10-03xr-0290000000-5685db7f9c81e4950e45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 20V, Negative-QTOF	splash10-0295-1960000000-2a3bcd0c8b05bda15140	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 40V, Negative-QTOF	splash10-002b-8900000000-52194486dfd805dfcd05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 10V, Negative-QTOF	splash10-03di-0090000000-b1ac2aa01050399fdeb2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 20V, Negative-QTOF	splash10-0002-2920000000-9ef037efadfdb8fa2c84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 40V, Negative-QTOF	splash10-0006-9400000000-57aff7f2ce790f6800ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 10V, Positive-QTOF	splash10-03dj-0390000000-2a23f7f9e14b26c56a52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 20V, Positive-QTOF	splash10-001j-7940000000-b5a58a78f3b1ba72a5fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyllysine 40V, Positive-QTOF	splash10-00xr-9300000000-87559a28c6b8de194e95	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	26709303	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Both	Normal	25486321	details

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

FDB023571

KNApSAcK ID

Not Available

Chemspider ID

4932421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427003

PDB ID

Not Available

ChEBI ID

73829

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Bryant, P. M.; Moore, R. H.; Pimlott, P. J.; Young, G. T. Amino acids and peptides. XIV. Further studies on the synthesis of aspartylpeptides. Journal of the Chemical Society (1959), 3868-73.

Material Safety Data Sheet (MSDS)

Not Available

General References

Yasumoto K, Suzuki F: Aspartyl- and glutamyl-lysine crosslinks formation and their nutritional availability. J Nutr Sci Vitaminol (Tokyo). 1990;36 Suppl 1:S71-7. [PubMed:1982012 ]
Shiraga T, Miyamoto K, Tanaka H, Yamamoto H, Taketani Y, Morita K, Tamai I, Tsuji A, Takeda E: Cellular and molecular mechanisms of dietary regulation on rat intestinal H+/Peptide transporter PepT1. Gastroenterology. 1999 Feb;116(2):354-62. [PubMed:9922316 ]
Brandsch M, Brandsch C, Prasad PD, Ganapathy V, Hopfer U, Leibach FH: Identification of a renal cell line that constitutively expresses the kidney-specific high-affinity H+/peptide cotransporter. FASEB J. 1995 Nov;9(14):1489-96. [PubMed:7589991 ]

Showing metabocard for Aspartyllysine (HMDB0004987)

MOL for HMDB0004987 (Aspartyllysine)

3D MOL for HMDB0004987 (Aspartyllysine)

3D SDF for HMDB0004987 (Aspartyllysine)

3D-SDF for HMDB0004987 (Aspartyllysine)

PDB for HMDB0004987 (Aspartyllysine)

3D PDB for HMDB0004987 (Aspartyllysine)

SMILES for HMDB0004987 (Aspartyllysine)

INCHI for HMDB0004987 (Aspartyllysine)

Structure for HMDB0004987 (Aspartyllysine)

3D Structure for HMDB0004987 (Aspartyllysine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra