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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-09-13 12:54:17 UTC

Update Date

2021-09-14 15:36:52 UTC

HMDB ID

HMDB0004985

Secondary Accession Numbers

HMDB04985

Metabolite Identification

Common Name

N6-beta-Aspartyllysine

Description

N6-beta-Aspartyllysine is an unusual urinary dipeptide. This compound was observed in children in various disease states, but without any correlation with a particular symptom (PMID 618685 ). 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.

Structure

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

HMDB0004985
     RDKit          3D
N6-beta-Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.4354    2.0701   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8279   -0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4118   -0.4108   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -0.6919    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.3780    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.0585    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.0349    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.3226    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.4965    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.4238   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.7385    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0153    0.2771    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -0.8838   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747   -1.7171   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -0.1239   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    0.7915   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664    1.7593   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.3121   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    2.8349   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    2.3152    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.8204   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4741    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.2695   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -1.6450    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.8999   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.4481    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.3851    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.8813    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.8974    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.1098   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.2161   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.5271   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -1.7036    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    1.2101    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -0.0155    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    0.1538   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -0.5407   -1.9631 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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END


  Mrv1652303102016452D          

 18 17  0  0  0  0            999 V2000
 2501.7780 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4931 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2080 2500.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.9228 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.6377 2500.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9228 2501.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2080 2499.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0611 2500.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3462 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6313 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9165 2500.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2014 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4865 2500.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.7717 2500.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0568 2500.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7717 2501.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4865 2499.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7780 2499.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004985

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VNJVIQOAVBMTIB-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.278

> <EXACT_MASS>
261.132470724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.346546382057262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-6.41040542184633

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5388196536942744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.936717396937527

> <JCHEM_PKA_STRONGEST_BASIC>
9.560223172517821

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.142300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-L-β-aspartyl-L-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004985
     RDKit          3D
N6-beta-Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.4354    2.0701   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8279   -0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4118   -0.4108   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -0.6919    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.3780    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.0585    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.0349    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.3226    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.4965    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.4238   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.7385    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0153    0.2771    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -0.8838   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747   -1.7171   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -0.1239   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    0.7915   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664    1.7593   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.3121   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    2.8349   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    2.3152    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.8204   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4741    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.2695   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -1.6450    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.8999   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.4481    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.3851    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.8813    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.8974    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.1098   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.2161   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.5271   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -1.7036    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    1.2101    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -0.0155    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    0.1538   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -0.5407   -1.9631 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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    4669.9864666.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4671.3204667.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4672.6554666.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4673.9894667.699   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    4675.3244666.931   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    4673.9894669.240   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    4672.6554665.389   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0    4668.6474667.699   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4667.3134666.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4665.9784667.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4664.6444666.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4663.3094667.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4661.9754666.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4660.6414667.699   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4659.3064666.931   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4660.6414669.240   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    4661.9754665.389   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0    4669.9864665.389   0.000  0.00  0.00           O+0
CONECT    1    2    8   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    1                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0004985
HETATM    1  N1  UNL     1      -3.435   2.070  -0.305  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.701   0.828  -0.941  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.412  -0.411  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.035  -0.692   0.249  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.529   0.378   1.176  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.110   0.058   1.651  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.806  -0.035   0.562  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.164  -0.323   0.795  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.562  -0.496   1.970  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.132  -0.424  -0.325  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.517  -0.738   0.177  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.015   0.277   1.081  1.00  0.00           N  
HETATM   13  C9  UNL     1       5.437  -0.884  -0.972  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.175  -1.717  -1.864  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.583  -0.124  -1.093  1.00  0.00           O  
HETATM   16  C10 UNL     1      -5.132   0.791  -1.331  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.866   1.759  -1.080  1.00  0.00           O  
HETATM   18  O5  UNL     1      -5.647  -0.312  -1.969  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.140   2.835  -0.913  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.045   2.315   0.487  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.138   0.820  -1.916  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.166  -0.474   0.648  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.741  -1.269  -0.860  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.997  -1.645   0.864  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.322  -0.900  -0.579  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.148   0.448   2.089  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.526   1.385   0.703  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.167  -0.881   2.212  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.167   0.897   2.328  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.472   0.110  -0.410  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.863  -1.216  -1.055  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.158   0.527  -0.923  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.470  -1.704   0.739  1.00  0.00           H  
HETATM   34  H16 UNL     1       4.602   1.210   0.913  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.848  -0.015   2.050  1.00  0.00           H  
HETATM   36  H18 UNL     1       6.935   0.154  -2.004  1.00  0.00           H  
HETATM   37  H19 UNL     1      -6.648  -0.541  -1.963  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   31   32
CONECT   11   12   13   33
CONECT   12   34   35
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   17   18
CONECT   18   37
END

HMDB0004985
     RDKit          3D
N6-beta-Aspartyllysine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.4354    2.0701   -0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8279   -0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4118   -0.4108   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -0.6919    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.3780    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.0585    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.0349    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.3226    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -0.4965    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.4238   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.7385    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0153    0.2771    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -0.8838   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747   -1.7171   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -0.1239   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    0.7915   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8664    1.7593   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.3121   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    2.8349   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    2.3152    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.8204   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.4741    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.2695   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -1.6450    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.8999   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.4481    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.3851    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.8813    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.8974    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    0.1098   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.2161   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.5271   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -1.7036    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019    1.2101    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -0.0155    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    0.1538   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480   -0.5407   -1.9631 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
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  1
 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
N6-b-Aspartyllysine	Generator
N6-Β-aspartyllysine	Generator
beta-Aspartyl-epsilon-lysine	HMDB
Asp-lys	HMDB
N-epsilon-(beta-Aspartyl)lysine	HMDB
Aspartyllysine	HMDB
(2S)-2-Amino-6-{[(3S)-3-amino-3-carboxy-1-hydroxypropylidene]amino}hexanoate	HMDB
N6-L-beta-Aspartyl-L-lysine	HMDB
N6-L-beta-Aspartyllysine	HMDB
N6-L-Β-aspartyl-L-lysine	HMDB
N6-L-Β-aspartyllysine	HMDB
Nε-(beta-aspartyl)-L-lysine	HMDB
Nε-(β-aspartyl)-L-lysine	HMDB
beta-Asp-lys	HMDB
beta-Aspartyllysine	HMDB
beta-L-Asp-L-lys	HMDB
epsilon-(L-beta-Aspartyl)-L-lysine	HMDB
Β-asp-lys	HMDB
Β-aspartyllysine	HMDB
Β-L-asp-L-lys	HMDB
Ε-(L-beta-aspartyl)-L-lysine	HMDB
Ε-(L-β-aspartyl)-L-lysine	HMDB

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Weight

261.278

Monoisotopic Molecular Weight

261.132470724

IUPAC Name

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

Traditional Name

N6-L-β-aspartyl-L-lysine

CAS Registry Number

5853-83-8

SMILES

N[C@@H](CCCCNC(=O)C[C@H](N)C(O)=O)C(O)=O

InChI Identifier

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

InChI Key

VNJVIQOAVBMTIB-BQBZGAKWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Asparagine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0004985)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.12 g/L	ALOGPS
logP	-4	ALOGPS
logP	-6.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.56	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	26.35 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]+	162.045	30932474
DeepCCS	[M-H]-	159.687	30932474
DeepCCS	[M-2H]-	192.673	30932474
DeepCCS	[M+Na]+	168.139	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.	1.31 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8908 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	489.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	389.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	43.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.8 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	248.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1045.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.4 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	637.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	951.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	700.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	497.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N6-beta-Aspartyllysine	N[C@@H](CCCCNC(=O)C[C@H](N)C(O)=O)C(O)=O	3260.2	Standard polar	33892256
N6-beta-Aspartyllysine	N[C@@H](CCCCNC(=O)C[C@H](N)C(O)=O)C(O)=O	2250.0	Standard non polar	33892256
N6-beta-Aspartyllysine	N[C@@H](CCCCNC(=O)C[C@H](N)C(O)=O)C(O)=O	2807.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-beta-Aspartyllysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@H](N)C(=O)O	2493.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@H](N)C(=O)O	2478.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O	2554.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O	2573.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@H](N)C(=O)O	2554.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C	2467.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O	2583.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2690.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O	2573.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2544.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2546.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C	2503.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2526.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2532.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C	2486.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2608.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C	2658.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2523.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2534.4	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3725.1	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2649.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2594.8	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3981.9	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2516.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2554.4	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3939.1	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2654.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2616.4	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3879.6	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2520.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2547.3	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3888.3	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2705.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2620.6	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3604.9	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2608.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2579.5	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #15	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	3658.7	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2716.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2622.3	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3600.0	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@H](N)C(=O)O	2658.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@H](N)C(=O)O	2618.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #17	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@H](N)C(=O)O	4038.8	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2670.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2612.4	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #18	C[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4111.3	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2528.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2531.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3816.2	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2439.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2478.2	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4236.3	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2616.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2576.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3500.8	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2671.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2578.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4057.0	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2534.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2537.7	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4019.7	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2660.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2616.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3792.9	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2548.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2539.3	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3797.7	Standard polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2610.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2580.2	Standard non polar	33892256
N6-beta-Aspartyllysine,3TMS,isomer #9	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3491.3	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2588.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.3	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3041.0	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2654.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2646.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3573.5	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2706.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2682.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3176.4	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2559.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2616.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #12	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3213.9	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2695.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2660.4	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #13	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3224.5	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2650.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3742.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2657.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2655.2	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3648.9	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2820.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2754.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #16	C[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3317.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2679.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2687.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3356.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2706.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2696.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #18	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3357.0	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2655.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2630.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3544.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2485.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.3	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3526.3	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2664.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.7	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3626.9	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2482.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2556.8	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3604.9	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2696.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2679.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3182.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2577.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2610.5	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3223.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2719.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2659.8	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3235.0	Standard polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2687.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2652.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3812.1	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2676.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2687.7	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2859.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2674.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2725.4	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2997.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2690.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2700.1	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3035.6	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2842.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2810.0	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #12	C[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3155.3	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2644.0	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2846.2	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2694.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2688.4	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2865.1	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2658.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.8	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3388.3	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2673.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2669.5	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3460.5	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.0	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2998.0	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2671.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2711.7	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3004.0	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2722.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2709.6	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3046.5	Standard polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2844.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.9	Standard non polar	33892256
N6-beta-Aspartyllysine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2989.7	Standard polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2867.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.5	Standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2755.3	Standard polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2701.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2725.1	Standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2748.7	Standard polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2713.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.1	Standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2748.4	Standard polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2877.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2816.7	Standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2874.1	Standard polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2867.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2817.1	Standard non polar	33892256
N6-beta-Aspartyllysine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2867.8	Standard polar	33892256
N6-beta-Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2942.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2824.9	Standard non polar	33892256
N6-beta-Aspartyllysine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2717.7	Standard polar	33892256
N6-beta-Aspartyllysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@H](N)C(=O)O	2747.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@H](N)C(=O)O	2717.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O	2795.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O	2800.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@H](N)C(=O)O	2789.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2945.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3035.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3137.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3025.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3007.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2996.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2957.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2984.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2975.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2940.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3050.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3103.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3192.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3112.3	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3689.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.7	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3842.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3198.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3106.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3849.4	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.8	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3785.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3189.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3107.7	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3825.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3388.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3145.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3579.2	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3291.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3101.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3632.9	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3412.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3142.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3581.3	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@H](N)C(=O)O	3302.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@H](N)C(=O)O	3144.2	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@H](N)C(=O)O	3888.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)O)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3949.8	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3203.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3109.8	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3762.5	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.4	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4137.8	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3266.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3105.8	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3508.6	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3137.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3907.9	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3194.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3091.3	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3912.8	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3148.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3716.2	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3225.7	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3108.1	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3758.6	Standard polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3248.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3109.0	Standard non polar	33892256
N6-beta-Aspartyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3500.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3417.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3273.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3335.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.8	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=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	3614.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=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	3324.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=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	3396.8	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3435.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3259.7	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3445.0	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3609.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3325.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3422.3	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)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	3512.1	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)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	3324.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C[C@H](N)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	3752.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3321.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3712.2	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=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	3733.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=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	3378.4	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N([C@@H](CCCCNC(=O)C[C@@H](C(=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	3465.8	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3560.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3317.5	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3518.0	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3609.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3329.9	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3517.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](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	3551.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](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	3314.2	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](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	3601.9	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3368.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3262.7	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3618.7	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](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	3576.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](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	3316.3	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](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	3665.1	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3359.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3260.7	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3675.8	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=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	3599.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=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	3321.6	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=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	3399.6	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3453.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3259.0	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3452.3	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3639.6	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3324.1	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3432.8	Standard polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)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	3556.4	Semi standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)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	3326.7	Standard non polar	33892256
N6-beta-Aspartyllysine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)N(CCCC[C@H](N)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	3808.3	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3796.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3464.9	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3281.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3777.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3472.6	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3352.7	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3755.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3461.1	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3375.5	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3895.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.7	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3595.8	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3399.1	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.5	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3465.0	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3284.0	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3731.0	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3456.7	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)N(CCCC[C@@H](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)[Si](C)(C)C(C)(C)C	3577.2	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C	3753.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C	3470.5	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C	3625.8	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([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	3962.3	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([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	3524.0	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)O)N([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	3322.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3751.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3459.4	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N(CCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3359.9	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3812.2	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3475.1	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN(C(=O)C[C@@H](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)[Si](C)(C)C(C)(C)C)C(=O)O	3380.7	Standard polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([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	3952.9	Semi standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([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	3523.2	Standard non polar	33892256
N6-beta-Aspartyllysine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)O)N([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	3317.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N6-beta-Aspartyllysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-beta-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 10V, Positive-QTOF	splash10-014j-0790000000-620119cde7488cca27e6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 20V, Positive-QTOF	splash10-0fyk-2910000000-755683a2d5a57481cfec	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 40V, Positive-QTOF	splash10-0089-9400000000-2f02e630ac090806bdac	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 10V, Negative-QTOF	splash10-03dl-0190000000-6c61cb6736ca03c9237a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 20V, Negative-QTOF	splash10-01oy-2960000000-df59d9d9c07e603787e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 40V, Negative-QTOF	splash10-0077-9500000000-5ad0a8e3dc8c5805b87d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 10V, Positive-QTOF	splash10-03di-0390000000-f1752d06644ea8b4ebbb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 20V, Positive-QTOF	splash10-001i-4950000000-6beac1386e3978c8ba12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 40V, Positive-QTOF	splash10-001i-9200000000-c247c63039448ce27cd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 10V, Negative-QTOF	splash10-03di-0190000000-e2f2cbb8970118d29151	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 20V, Negative-QTOF	splash10-0002-2910000000-c63c2a4c7c97f4d1a798	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-beta-Aspartyllysine 40V, Negative-QTOF	splash10-0006-9200000000-313ef956b0295cc33bb9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17216314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833646

PDB ID

Not Available

ChEBI ID

193836

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

Kamerling JP, Aarsen G, de Bree PK, Duran M, Wadman SK, Vliegenthart FG, Tesser GI, van der Waarde KM: Nepsilon-(beta-Aspartyl)lysinuria in children with various pathological conditions. Clin Chim Acta. 1978 Jan 2;82(1-2):85-91. [PubMed:618685 ]

Showing metabocard for N6-beta-Aspartyllysine (HMDB0004985)

MOL for HMDB0004985 (N6-beta-Aspartyllysine)

3D MOL for HMDB0004985 (N6-beta-Aspartyllysine)

3D SDF for HMDB0004985 (N6-beta-Aspartyllysine)

3D-SDF for HMDB0004985 (N6-beta-Aspartyllysine)

PDB for HMDB0004985 (N6-beta-Aspartyllysine)

3D PDB for HMDB0004985 (N6-beta-Aspartyllysine)

SMILES for HMDB0004985 (N6-beta-Aspartyllysine)

INCHI for HMDB0004985 (N6-beta-Aspartyllysine)

Structure for HMDB0004985 (N6-beta-Aspartyllysine)

3D Structure for HMDB0004985 (N6-beta-Aspartyllysine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra