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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:05 UTC

Update Date

2022-09-22 18:34:56 UTC

HMDB ID

HMDB0028947

Secondary Accession Numbers

HMDB28947

Metabolite Identification

Common Name

Lysylaspartic acid

Description

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

Structure

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

HMDB0028947
     RDKit          3D
Lysylaspartic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7352    1.1051   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    0.2413    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.2221    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.9408   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.4514   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.4495    0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5810    0.3088    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.8181   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -1.4598   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.4112    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.7754   -0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6819    0.4985   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    0.3364   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.7670   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    1.4669   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.5999    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -1.8177    1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.1475    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    2.0273   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.6330   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.7460    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.6783    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.8542    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.8171   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.4811    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.6603   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.3035   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.1516   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -1.3574    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.2753    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.2014    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.1187    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -1.3319   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.0921    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.1074   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.2207   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.0069   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 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
  7 31  1  0
 10 32  1  0
 11 33  1  6
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END

      
  Mrv1652304062013572D          

 18 17  0  0  0  0            999 V2000
 9999.4034 9997.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.6891 9997.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9747 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2594 9997.2032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.5455 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8315 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1155 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4013 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6853 9997.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2594 9996.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9747 9998.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6891 9998.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1180 9998.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4034 9998.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8323 9997.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1180 9997.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8322 9998.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.5467 9997.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
  1 14  1  6  0  0  0
 16 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028947

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)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>
CIOWSLJGLSUOME-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.278

> <EXACT_MASS>
261.132470724

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05334756501354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]butanedioic acid

> <ALOGPS_LOGP>
-4.02

> <JCHEM_LOGP>
-6.395432709574635

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.138773241551318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3441094770337436

> <JCHEM_PKA_STRONGEST_BASIC>
10.212584795514015

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
61.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028947
     RDKit          3D
Lysylaspartic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7352    1.1051   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    0.2413    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.2221    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.9408   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.4514   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.4495    0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5810    0.3088    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.8181   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -1.4598   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.4112    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.7754   -0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6819    0.4985   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    0.3364   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.7670   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    1.4669   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.5999    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -1.8177    1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.1475    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    2.0273   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.6330   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.7460    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.6783    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.8542    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.8171   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.4811    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.6603   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.3035   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.1516   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -1.3574    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.2753    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.2014    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.1187    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -1.3319   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.0921    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.1074   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.2207   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.0069   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 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
  7 31  1  0
 10 32  1  0
 11 33  1  6
 12 34  1  0
 12 35  1  0
 15 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8665.5538662.216   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8664.2208661.446   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8662.8868662.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8661.5518661.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.2188662.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8658.8858661.446   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8657.5498662.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8656.2168661.446   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8654.8798662.216   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8661.5518659.906   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8662.8868663.757   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8664.2208664.527   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.8878664.527   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8665.5538663.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.2208662.216   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.8878661.446   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8668.2208663.756   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8669.5548661.446   0.000  0.00  0.00           O+0
CONECT    1    2   14   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   12   13    1                                                  
CONECT   15   16   17   18                                                  
CONECT   16   15    1                                                       
CONECT   17   15                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028947
HETATM    1  N1  UNL     1      -5.735   1.105  -0.226  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.065   0.241   0.735  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.736  -0.222   0.153  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.838   0.941  -0.158  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.546   0.451  -0.745  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.844  -0.449   0.237  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.581   0.309   1.469  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.470  -0.818  -0.404  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.474  -1.460  -1.460  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.665  -0.411   0.232  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.955  -0.775  -0.404  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.682   0.499  -0.682  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.976   0.336  -1.341  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.402  -0.767  -1.710  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.771   1.467  -1.569  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.651  -1.600   0.610  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.115  -1.818   1.721  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.893  -2.148   0.369  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.239   2.027  -0.242  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.697   0.633  -1.157  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.937   0.746   1.706  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.670  -0.678   0.877  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.258  -0.854   0.943  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.975  -0.817  -0.750  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.563   1.481   0.791  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.319   1.660  -0.866  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.877   1.304  -1.052  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.745  -0.152  -1.666  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.398  -1.357   0.463  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.011  -0.275   2.113  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.111   1.201   1.249  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.724   0.119   1.104  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.771  -1.332  -1.338  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.816   1.092   0.254  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.031   1.107  -1.356  1.00  0.00           H  
HETATM   36  H18 UNL     1       5.737   2.221  -0.889  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.010  -3.007  -0.165  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    8   29
CONECT    7   30   31
CONECT    8    9    9   10
CONECT   10   11   32
CONECT   11   12   16   33
CONECT   12   13   34   35
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   17   18
CONECT   18   37
END

HMDB0028947
     RDKit          3D
Lysylaspartic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.7352    1.1051   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    0.2413    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.2221    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    0.9408   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.4514   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.4495    0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5810    0.3088    1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.8181   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -1.4598   -1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.4112    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.7754   -0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6819    0.4985   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    0.3364   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -0.7670   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    1.4669   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -1.5999    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -1.8177    1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -2.1475    0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    2.0273   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.6330   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.7460    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.6783    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.8542    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.8171   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.4811    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.6603   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.3035   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.1516   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -1.3574    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.2753    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.2014    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.1187    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -1.3319   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.0921    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    1.1074   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.2207   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -3.0069   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 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
  7 31  1  0
 10 32  1  0
 11 33  1  6
 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
K-D	ChEBI
KD	ChEBI
L-Lys-L-asp	ChEBI
Lysylaspartate	Generator
Lys-asp	HMDB
Lysyl aspartic acid	HMDB
K-D Dipeptide	HMDB
KD Dipeptide	HMDB
L-Lysyl-L-aspartate	HMDB
L-Lysyl-L-aspartic acid	HMDB
Lysine aspartate dipeptide	HMDB
Lysine aspartic acid dipeptide	HMDB
Lysine-aspartate dipeptide	HMDB
Lysine-aspartic acid dipeptide	HMDB
Lysyl-aspartate	HMDB
Lysyl-aspartic acid	HMDB
N-L-Lysyl-L-aspartate	HMDB
N-L-Lysyl-L-aspartic acid	HMDB
N-Lysylaspartate	HMDB
N-Lysylaspartic acid	HMDB
Lysylaspartic acid	HMDB

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Weight

261.278

Monoisotopic Molecular Weight

261.132470724

IUPAC Name

(2S)-2-[(2S)-2,6-diaminohexanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2,6-diaminohexanamido]butanedioic acid

CAS Registry Number

20556-18-7

SMILES

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

InChI Identifier

InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)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

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73601 )

Ontology

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	-6.42	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.79 g/L	ALOGPS
logP	-4	ALOGPS
logP	-6.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.34	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	26.05 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]+	166.266	30932474
DeepCCS	[M-H]-	163.908	30932474
DeepCCS	[M-2H]-	196.794	30932474
DeepCCS	[M+Na]+	172.359	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.	1.16 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7697 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.49 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	479.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	395.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.4 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	247.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1047.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	45.9 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	644.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	954.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	707.8 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	493.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylaspartic acid	NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	3375.7	Standard polar	33892256
Lysylaspartic acid	NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	2375.0	Standard non polar	33892256
Lysylaspartic acid	NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	2492.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2395.7	Semi standard non polar	33892256
Lysylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN	2342.3	Semi standard non polar	33892256
Lysylaspartic acid,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2514.0	Semi standard non polar	33892256
Lysylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O	2440.9	Semi standard non polar	33892256
Lysylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CC(=O)O)C(=O)O	2385.6	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2391.5	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2482.6	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2565.1	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2448.4	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2444.6	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2516.0	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2363.1	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2430.3	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2488.8	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2359.5	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2557.8	Semi standard non polar	33892256
Lysylaspartic acid,2TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2657.3	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2456.9	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2453.2	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2556.4	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2523.5	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2434.4	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2453.9	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2651.7	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2526.1	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2459.7	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2498.1	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2699.9	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2600.7	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2678.2	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2625.3	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2530.6	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2589.4	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2629.9	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2565.7	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2560.0	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2525.4	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2522.5	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2459.9	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2370.6	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2395.5	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2567.0	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2592.0	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2562.7	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2568.9	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2421.5	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2488.7	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2670.3	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2570.7	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2459.1	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2536.0	Standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2552.4	Semi standard non polar	33892256
Lysylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2559.4	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2553.4	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2591.0	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.7	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2618.5	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2694.6	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2625.5	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2654.1	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2660.3	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2517.7	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2606.8	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2589.5	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2577.1	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2645.2	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2589.6	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2847.8	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2711.4	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2690.7	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2659.1	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2640.8	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2690.4	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2547.7	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2577.6	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2407.4	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2509.7	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2671.8	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2568.2	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2442.5	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2540.7	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2697.9	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2651.3	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2655.8	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2683.8	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2496.2	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2638.4	Standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2571.2	Semi standard non polar	33892256
Lysylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2602.2	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2687.0	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2654.9	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2694.1	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2675.2	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2657.1	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2700.8	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2858.0	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2762.3	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2610.8	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2690.4	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2482.3	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2642.5	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2592.6	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2629.4	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2646.3	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2636.2	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2842.7	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2749.1	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2676.1	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2699.1	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2631.4	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2726.7	Standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2853.7	Semi standard non polar	33892256
Lysylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2729.3	Standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2825.0	Semi standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2756.3	Standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2677.1	Semi standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2714.2	Standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.7	Semi standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2735.2	Standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2869.8	Semi standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2799.9	Standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2897.2	Semi standard non polar	33892256
Lysylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2780.1	Standard non polar	33892256
Lysylaspartic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2918.2	Semi standard non polar	33892256
Lysylaspartic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2814.2	Standard non polar	33892256
Lysylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	2663.8	Semi standard non polar	33892256
Lysylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN	2611.9	Semi standard non polar	33892256
Lysylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2740.2	Semi standard non polar	33892256
Lysylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O	2675.6	Semi standard non polar	33892256
Lysylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CC(=O)O)C(=O)O	2640.0	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2904.5	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2962.6	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2987.9	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2915.0	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2925.9	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3002.2	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2891.7	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2884.8	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2955.0	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2865.5	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	3010.6	Semi standard non polar	33892256
Lysylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3096.2	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3157.8	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2991.4	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.9	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3148.9	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.1	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.6	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3188.3	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3017.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	3363.4	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	3089.1	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.2	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.7	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3247.9	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3029.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3292.9	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3048.0	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3238.3	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3016.1	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3201.6	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3008.3	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3130.5	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2956.7	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3260.5	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3065.0	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3267.2	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3047.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3159.7	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2999.1	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3356.7	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3075.2	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3208.5	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3037.8	Standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3227.2	Semi standard non polar	33892256
Lysylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3043.1	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3435.5	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3206.1	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.1	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.7	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3587.7	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3244.5	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)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	3593.9	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)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	3251.5	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3451.8	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.8	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.6	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.4	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3524.2	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.4	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)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	3692.4	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3305.6	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3577.5	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3251.1	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3576.3	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3263.8	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3498.4	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3204.3	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.7	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.9	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3558.2	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3223.3	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.7	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.0	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3601.6	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3271.0	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[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	3617.1	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[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	3273.7	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3456.3	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3219.3	Standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3473.4	Semi standard non polar	33892256
Lysylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.2	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3802.3	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3401.0	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3797.1	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.9	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3800.4	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O)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	3430.9	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3881.6	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3476.3	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3807.5	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.0	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3605.2	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3371.7	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.9	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3399.6	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.8	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.5	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3925.2	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3466.5	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3798.3	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3422.8	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3799.4	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.6	Standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3909.9	Semi standard non polar	33892256
Lysylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylaspartic acid 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 - Lysylaspartic acid 10V, Positive-QTOF	splash10-03fr-0960000000-14678d61c9787278bfc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylaspartic acid 20V, Positive-QTOF	splash10-0hjr-5900000000-11aba27d350a7de0b1a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylaspartic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-f6e192ee73b1dd3dc28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylaspartic acid 10V, Negative-QTOF	splash10-03di-0090000000-ebaf6e53003051b67cc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylaspartic acid 20V, Negative-QTOF	splash10-0019-9820000000-c5ebf21ebd9384c490cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylaspartic acid 40V, Negative-QTOF	splash10-000i-9300000000-21b094acfcafdc9de7c2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	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

FDB111970

KNApSAcK ID

Not Available

Chemspider ID

4932361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426943

PDB ID

Not Available

ChEBI ID

73601

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

Belokrylov GA, Popova OYa, Sorochinskaya EI: Immuno-, phagocytosis-modulating and antitoxic properties of dipeptides are defined by the activity of their constituent amino acids. Int J Immunopharmacol. 1999 Dec;21(12):879-83. [PubMed:10606007 ]
Belokrylov GA, Derevnina OY, Molchanova IV, Sorochinskaya EI: Immuno-, phagocytosis-modulating, and antitoxic properties of amino acids and peptide preparations. Drug Dev Ind Pharm. 1998 Feb;24(2):115-27. [PubMed:15605441 ]
Kim HS, Moon J, Kim KS, Choi MM, Lee JE, Heo Y, Cho DH, Jang DO, Park YS: Gene-transferring efficiencies of novel diamino cationic lipids with varied hydrocarbon chains. Bioconjug Chem. 2004 Sep-Oct;15(5):1095-101. [PubMed:15366965 ]

Showing metabocard for Lysylaspartic acid (HMDB0028947)

MOL for HMDB0028947 (Lysylaspartic acid)

3D MOL for HMDB0028947 (Lysylaspartic acid)

3D SDF for HMDB0028947 (Lysylaspartic acid)

3D-SDF for HMDB0028947 (Lysylaspartic acid)

PDB for HMDB0028947 (Lysylaspartic acid)

3D PDB for HMDB0028947 (Lysylaspartic acid)

SMILES for HMDB0028947 (Lysylaspartic acid)

INCHI for HMDB0028947 (Lysylaspartic acid)

Structure for HMDB0028947 (Lysylaspartic acid)

3D Structure for HMDB0028947 (Lysylaspartic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra