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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:30 UTC

Update Date

2021-09-14 15:36:52 UTC

HMDB ID

HMDB0028793

Secondary Accession Numbers

HMDB28793

Metabolite Identification

Common Name

Glutaminylaspartic acid

Description

Glutaminylaspartic acid, also known as L-glutaminyl-L-aspartate or Q-D dipeptide, 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. Glutaminylaspartic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutaminylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glutaminylaspartic acid.

Structure

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

HMDB0028793
     RDKit          3D
Glutaminylaspartic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.2243    0.5570    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    0.7395    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.6026    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.0778   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.1719   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.7778   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2245   -0.0410    1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.9498   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.4352   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.5672    0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -0.7083    0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3248    0.6434    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.6295   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.3875   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    2.9035   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.5918    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.0714    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -1.9045    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -0.2555    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    1.1793    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.2254   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1526   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7916   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.8517   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.8449    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.8257    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.5950    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.1693    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -1.1169   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.5795   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.0510    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    3.4684   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -1.3013    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  1
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END

      
  Mrv1652304062013352D          

 18 17  0  0  0  0            999 V2000
 2512.8746 2511.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2512.1585 2511.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2511.4442 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.7302 2511.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2510.0159 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.3017 2511.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.5876 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.8735 2511.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2508.5876 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2510.7302 2510.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2511.4442 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2513.5889 2511.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2514.3029 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.0172 2511.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2514.3029 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.8746 2512.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.5889 2512.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.1585 2512.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028793

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(1-2-6(11)13)8(16)12-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
SSHIXEILTLPAQT-WHFBIAKZSA-N

> <FORMULA>
C9H15N3O6

> <MOLECULAR_WEIGHT>
261.234

> <EXACT_MASS>
261.096085215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0026306002338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-5.272619537125053

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.009704483024634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2583188703961135

> <JCHEM_PKA_STRONGEST_BASIC>
8.22589281925787

> <JCHEM_POLAR_SURFACE_AREA>
172.81

> <JCHEM_REFRACTIVITY>
56.4427

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028793
     RDKit          3D
Glutaminylaspartic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.2243    0.5570    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    0.7395    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.6026    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.0778   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.1719   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.7778   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2245   -0.0410    1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.9498   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.4352   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.5672    0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -0.7083    0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3248    0.6434    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.6295   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.3875   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    2.9035   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.5918    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.0714    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -1.9045    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -0.2555    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    1.1793    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.2254   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1526   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7916   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.8517   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.8449    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.8257    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.5950    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.1693    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -1.1169   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.5795   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.0510    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    3.4684   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -1.3013    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  1
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  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    4690.6994688.033   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4689.3634687.262   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4688.0294688.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4686.6964687.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4685.3634688.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4684.0304687.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4682.6974688.033   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4681.3644687.262   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4682.6974689.573   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4686.6964685.722   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4688.0294689.573   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4692.0334687.262   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4693.3654688.033   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4694.6994687.262   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4693.3654689.573   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4690.6994689.573   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4692.0334690.340   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4689.3634690.340   0.000  0.00  0.00           O+0
CONECT    1    2   12   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028793
HETATM    1  N1  UNL     1      -5.224   0.557   0.885  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.916   0.739   0.363  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.201   1.603   0.892  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.487  -0.078  -0.749  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.053  -0.172  -1.082  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.209  -0.778  -0.020  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.224  -0.041   1.217  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.194  -0.950  -0.450  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.472  -1.435  -1.571  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.246  -0.567   0.405  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.648  -0.708   0.038  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.325   0.643   0.098  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.713   1.630  -0.823  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.738   1.387  -1.578  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.246   2.904  -0.858  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.278  -1.592   1.053  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.631  -2.071   2.005  1.00  0.00           O  
HETATM   18  O6  UNL     1       4.635  -1.905   0.951  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.383  -0.255   1.514  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.023   1.179   0.678  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.008   0.225  -1.725  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.863  -1.153  -0.650  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.613   0.792  -1.431  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.983  -0.852  -1.988  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.566  -1.845   0.162  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.636   0.826   1.041  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.854  -0.595   1.998  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.044  -0.169   1.348  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.775  -1.117  -0.975  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.396   0.580  -0.122  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.182   1.051   1.142  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.352   3.468  -1.679  1.00  0.00           H  
HETATM   33  H15 UNL     1       5.367  -1.301   1.296  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26   27
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   16   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
CONECT   16   17   17   18
CONECT   18   33
END

HMDB0028793
     RDKit          3D
Glutaminylaspartic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.2243    0.5570    0.8846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    0.7395    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.6026    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.0778   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.1719   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -0.7778   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2245   -0.0410    1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.9498   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.4352   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.5672    0.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -0.7083    0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3248    0.6434    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.6295   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    1.3875   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    2.9035   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.5918    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -2.0714    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -1.9045    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830   -0.2555    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225    1.1793    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.2254   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.1526   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7916   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.8517   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.8449    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.8257    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -0.5950    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -0.1693    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -1.1169   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.5795   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.0510    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    3.4684   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -1.3013    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  1
  7 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glutaminylaspartate	Generator
GLN-Asp	HMDB
L-Glutaminyl-L-aspartic acid	HMDB
L-Glutaminyl-L-aspartate	HMDB
N-Glutaminylaspartic acid	HMDB
N-Glutaminylaspartate	HMDB
N-L-Glutaminyl-L-aspartic acid	HMDB
N-L-Glutaminyl-L-aspartate	HMDB
Glutaminyl-aspartic acid	HMDB
Glutaminyl-aspartate	HMDB
Glutamine aspartic acid dipeptide	HMDB
Glutamine aspartate dipeptide	HMDB
Glutamine-aspartic acid dipeptide	HMDB
Glutamine-aspartate dipeptide	HMDB
Q-D Dipeptide	HMDB
QD Dipeptide	HMDB
L-GLN-L-Asp	HMDB
(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}butanedioate	HMDB
Glutaminylaspartic acid	HMDB

Chemical Formula

C₉H₁₅N₃O₆

Average Molecular Weight

261.234

Monoisotopic Molecular Weight

261.096085215

IUPAC Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

CAS Registry Number

286966-95-8

SMILES

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

InChI Identifier

InChI=1S/C9H15N3O6/c10-4(1-2-6(11)13)8(16)12-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028793)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-5.45	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.57 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.44 m³·mol⁻¹	ChemAxon
Polarizability	24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	160.543	30932474
DeepCCS	[M-H]-	158.185	30932474
DeepCCS	[M-2H]-	191.072	30932474
DeepCCS	[M+Na]+	166.637	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	158.7	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	155.1	32859911
AllCCS	[M+Na-2H]-	155.4	32859911
AllCCS	[M+HCOO]-	155.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.34 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7521 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.44 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	427.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	441.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	291.5 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	241.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	946.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	556.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	757.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	475.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylaspartic acid	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	3342.5	Standard polar	33892256
Glutaminylaspartic acid	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2200.6	Standard non polar	33892256
Glutaminylaspartic acid	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2811.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutaminylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2459.7	Semi standard non polar	33892256
Glutaminylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O	2413.9	Semi standard non polar	33892256
Glutaminylaspartic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2469.4	Semi standard non polar	33892256
Glutaminylaspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2474.3	Semi standard non polar	33892256
Glutaminylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CC(=O)O)C(=O)O	2444.6	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C	2468.2	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2491.8	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2612.8	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2487.7	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2514.0	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2525.9	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2452.8	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2492.4	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2490.5	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C	2452.0	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2539.6	Semi standard non polar	33892256
Glutaminylaspartic acid,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2589.0	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2525.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2433.5	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2623.8	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2523.9	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2503.6	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2454.6	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2604.1	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2507.6	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2480.8	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2502.8	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2652.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2589.9	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2672.8	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2633.2	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2542.2	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2601.9	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2612.0	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2538.3	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2595.2	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2562.2	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2522.7	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2456.5	Standard non polar	33892256
Glutaminylaspartic 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)CCC(N)=O)[Si](C)(C)C	2438.0	Semi standard non polar	33892256
Glutaminylaspartic 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)CCC(N)=O)[Si](C)(C)C	2393.4	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2575.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2575.7	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2640.6	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2556.6	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2494.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2495.2	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2626.1	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2536.1	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2479.6	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2542.6	Standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2563.7	Semi standard non polar	33892256
Glutaminylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2554.3	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[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	2583.2	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[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	2569.4	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2587.9	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2610.3	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2646.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2617.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[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	2690.9	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC[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	2650.0	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[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	2545.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC[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	2594.3	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2649.2	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2567.1	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2587.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2582.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[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	2793.7	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC[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	2711.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2650.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2663.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[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	2668.2	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC[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	2688.5	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2636.8	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2552.1	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2485.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2488.5	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2617.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2545.9	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[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	2463.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC[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	2529.8	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2651.6	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2632.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[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	2693.2	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC[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	2668.7	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[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	2523.6	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC[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	2624.8	Standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2631.0	Semi standard non polar	33892256
Glutaminylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2600.1	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2629.5	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2640.7	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2636.5	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2668.9	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[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	2687.2	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC[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	2689.5	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCC(=O)N([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	2804.7	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCC(=O)N([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	2771.4	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[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	2666.0	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[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	2675.0	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[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	2504.8	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC[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	2620.3	Standard non polar	33892256
Glutaminylaspartic 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](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2664.6	Semi standard non polar	33892256
Glutaminylaspartic 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](CCC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2603.0	Standard non polar	33892256
Glutaminylaspartic 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)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2582.3	Semi standard non polar	33892256
Glutaminylaspartic 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)CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2618.1	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2812.0	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2741.7	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2629.9	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2691.5	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[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	2669.8	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC[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	2714.9	Standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2813.3	Semi standard non polar	33892256
Glutaminylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2727.8	Standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2794.5	Semi standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2754.8	Standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2625.5	Semi standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([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	2700.4	Standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[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	2672.2	Semi standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC[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	2719.6	Standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2810.8	Semi standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)N([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
Glutaminylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2828.2	Semi standard non polar	33892256
Glutaminylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2779.8	Standard non polar	33892256
Glutaminylaspartic 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](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2857.3	Semi standard non polar	33892256
Glutaminylaspartic 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](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2809.5	Standard non polar	33892256
Glutaminylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O	2723.4	Semi standard non polar	33892256
Glutaminylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O	2672.1	Semi standard non polar	33892256
Glutaminylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2710.0	Semi standard non polar	33892256
Glutaminylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2744.3	Semi standard non polar	33892256
Glutaminylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(N)=O)[C@@H](CC(=O)O)C(=O)O	2714.7	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2950.0	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2968.4	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3056.1	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2974.5	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2989.0	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3010.6	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2950.3	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2945.7	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2965.8	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(N)=O)[Si](C)(C)C(C)(C)C	2936.9	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	3007.9	Semi standard non polar	33892256
Glutaminylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3033.6	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	3187.3	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	2989.4	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3284.7	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3024.8	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	3194.9	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	2972.7	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.5	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.1	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3179.9	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[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	2993.1	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3305.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3080.5	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3332.2	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3084.8	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3226.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3023.1	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3277.7	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3026.2	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3250.4	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3037.0	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3204.9	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[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	2989.8	Standard non polar	33892256
Glutaminylaspartic 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)CCC(N)=O)[Si](C)(C)C(C)(C)C	3142.4	Semi standard non polar	33892256
Glutaminylaspartic 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)CCC(N)=O)[Si](C)(C)C(C)(C)C	2950.5	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3233.1	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3057.4	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3318.1	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3065.6	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	3208.8	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	2997.0	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3303.5	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3060.7	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3201.9	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3015.6	Standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3209.3	Semi standard non polar	33892256
Glutaminylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3028.7	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3434.7	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3191.3	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.8	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.7	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3527.0	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3239.8	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3572.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3247.5	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3423.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3190.3	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.1	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.8	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3471.4	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.2	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[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	3633.7	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC[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	3314.0	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3521.1	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3250.4	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3554.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3258.7	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=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	3527.5	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(N)=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	3215.9	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	3390.3	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(N)=O)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	3173.2	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=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	3486.1	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=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	3215.4	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3374.9	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3185.2	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3533.4	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3265.2	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3590.1	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3270.4	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3426.6	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3207.9	Standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.2	Semi standard non polar	33892256
Glutaminylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3237.5	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3715.2	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3402.4	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3717.9	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3416.0	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3778.2	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3427.3	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(=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)[C@@H](CC(=O)O)C(=O)O	3847.9	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(=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)[C@@H](CC(=O)O)C(=O)O	3487.9	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3791.7	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3409.6	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3596.3	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3364.3	Standard non polar	33892256
Glutaminylaspartic 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](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3752.3	Semi standard non polar	33892256
Glutaminylaspartic 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](CCC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.0	Standard non polar	33892256
Glutaminylaspartic 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)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.3	Semi standard non polar	33892256
Glutaminylaspartic 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)CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.1	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=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)C(=O)O	3882.1	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=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)C(=O)O	3483.0	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3723.1	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([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	3427.4	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3776.3	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3439.0	Standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=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	3868.4	Semi standard non polar	33892256
Glutaminylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=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	3468.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutaminylaspartic 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 - Glutaminylaspartic acid 10V, Positive-QTOF	splash10-002g-0390000000-3f8d713d455fd561ac17	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 20V, Positive-QTOF	splash10-0fas-8950000000-7c6fe9df22f46db2bc18	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-eacfeb412d8e88ea6a55	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 10V, Negative-QTOF	splash10-03xu-0290000000-513aa00a752faf65befd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 20V, Negative-QTOF	splash10-0297-3960000000-45ff1e24c1abb8494833	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 40V, Negative-QTOF	splash10-0006-9500000000-c289f4875f204c5517ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 10V, Positive-QTOF	splash10-01t9-0950000000-a9d2b3edbafe59e1b6c9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 20V, Positive-QTOF	splash10-0ue9-6910000000-ef7301b17c7766aeedf7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 40V, Positive-QTOF	splash10-0pc9-9300000000-f331f9afa25dd9d680d2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 10V, Negative-QTOF	splash10-01ox-0690000000-db5695a6e855a2a516ec	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 20V, Negative-QTOF	splash10-002u-5900000000-819abfc7c685a59d63ae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaminylaspartic acid 40V, Negative-QTOF	splash10-000i-9100000000-aae3fe3eed3a16e283e6	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111842

KNApSAcK ID

Not Available

Chemspider ID

62900369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87275314

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Glutaminylaspartic acid (HMDB0028793)

MOL for HMDB0028793 (Glutaminylaspartic acid)

3D MOL for HMDB0028793 (Glutaminylaspartic acid)

3D SDF for HMDB0028793 (Glutaminylaspartic acid)

3D-SDF for HMDB0028793 (Glutaminylaspartic acid)

PDB for HMDB0028793 (Glutaminylaspartic acid)

3D PDB for HMDB0028793 (Glutaminylaspartic acid)

SMILES for HMDB0028793 (Glutaminylaspartic acid)

INCHI for HMDB0028793 (Glutaminylaspartic acid)

Structure for HMDB0028793 (Glutaminylaspartic acid)

3D Structure for HMDB0028793 (Glutaminylaspartic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra