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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:21 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028751

Secondary Accession Numbers

HMDB28751

Metabolite Identification

Common Name

Aspartyl-Glutamine

Description

Aspartyl-Glutamine is a dipeptide composed of aspartate and glutamine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028751
     RDKit          3D
Aspartyl-Glutamine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8185    1.4871   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.3167    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.5684    0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1648   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1360    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.4251   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.4577    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.1437   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.1433   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.1501   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.6114   -1.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.5614    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.6326    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    2.7786    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.3385    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -2.7525    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.8505    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.8924    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702    1.4707   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.4128    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.1917   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.0440   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.1773    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -1.9461   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.5795   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.1792    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.9877    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.1369   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.4504   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.2813    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.2098    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.5741    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -4.2736    0.8272 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END


  Mrv1652304062013292D          

 18 17  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028751

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O

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

> <INCHI_KEY>
GSMPSRPMQQDRIB-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O6

> <MOLECULAR_WEIGHT>
261.2319

> <EXACT_MASS>
261.096085227

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.200305298616662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.449729285425411

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.671991604202899

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9786709178506126

> <JCHEM_PKA_STRONGEST_BASIC>
8.526425804304235

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
56.44270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028751
     RDKit          3D
Aspartyl-Glutamine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8185    1.4871   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.3167    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.5684    0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1648   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1360    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.4251   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.4577    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.1437   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.1433   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.1501   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.6114   -1.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.5614    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.6326    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    2.7786    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.3385    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -2.7525    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.8505    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.8924    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702    1.4707   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.4128    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.1917   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.0440   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.1773    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -1.9461   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.5795   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.1792    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.9877    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.1369   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.4504   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.2813    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.2098    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.5741    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -4.2736    0.8272 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 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    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.907   3.795   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028751
HETATM    1  N1  UNL     1      -4.819   1.487  -0.237  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.080   0.317   0.106  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.627  -0.568   0.846  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.695   0.165  -0.411  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.159  -1.136   0.093  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.751  -1.425  -0.357  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.200  -0.458   0.060  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.060   0.144  -0.889  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.024  -0.143  -2.118  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.045   1.150  -0.437  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.797   1.611  -1.577  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.995   0.561   0.592  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.943   1.633   0.988  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.889   2.779   0.505  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.927   1.339   1.935  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.392  -2.753   0.251  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.608  -2.850   0.987  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.143  -3.892   0.023  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.670   1.471  -0.825  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.496   2.413   0.116  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.769   0.192  -1.517  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.125   1.044  -0.070  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.235  -1.177   1.187  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.805  -1.946  -0.305  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.675  -1.580  -1.446  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.280  -0.179   1.052  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.521   1.988   0.085  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.706   1.137  -1.639  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.223   1.450  -2.433  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.550  -0.281   0.147  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.441   0.210   1.480  1.00  0.00           H  
HETATM   32  H14 UNL     1       5.886   1.574   1.710  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.654  -4.274   0.827  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   16   25
CONECT    7    8   26
CONECT    8    9    9   10
CONECT   10   11   12   27
CONECT   11   28   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
CONECT   16   17   17   18
CONECT   18   33
END

HMDB0028751
     RDKit          3D
Aspartyl-Glutamine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8185    1.4871   -0.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    0.3167    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.5684    0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.1648   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.1360    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.4251   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.4577    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.1437   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.1433   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    1.1501   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    1.6114   -1.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.5614    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.6326    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    2.7786    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.3385    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -2.7525    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.8505    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.8924    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702    1.4707   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.4128    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.1917   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.0440   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.1773    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -1.9461   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.5795   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.1792    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.9877    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.1369   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    1.4504   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -0.2813    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    0.2098    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.5741    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -4.2736    0.8272 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 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
Asp-GLN	HMDB
Aspartate glutamine dipeptide	HMDB
Aspartate-glutamine dipeptide	HMDB
Aspartylglutamine	HMDB
D-Q Dipeptide	HMDB
DQ Dipeptide	HMDB
L-Aspartyl-L-glutamine	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	HMDB

Chemical Formula

C₉H₁₅N₃O₆

Average Molecular Weight

261.2319

Monoisotopic Molecular Weight

261.096085227

IUPAC Name

2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid

Traditional Name

2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

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

InChI Key

GSMPSRPMQQDRIB-UHFFFAOYSA-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 or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
Primary carboxylic acid 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

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-5.27	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.93 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	8.53	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	24.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.465	31661259
DarkChem	[M-H]-	154.774	31661259
DeepCCS	[M+H]+	154.928	30932474
DeepCCS	[M-H]-	152.57	30932474
DeepCCS	[M-2H]-	185.468	30932474
DeepCCS	[M+Na]+	161.021	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Glutamine	NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O	3318.9	Standard polar	33892256
Aspartyl-Glutamine	NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O	2067.6	Standard non polar	33892256
Aspartyl-Glutamine	NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O	2759.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Glutamine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(N)=O)C(=O)O	2457.2	Semi standard non polar	33892256
Aspartyl-Glutamine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O	2444.7	Semi standard non polar	33892256
Aspartyl-Glutamine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O	2508.1	Semi standard non polar	33892256
Aspartyl-Glutamine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O	2501.5	Semi standard non polar	33892256
Aspartyl-Glutamine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(N)=O)C(=O)O	2495.4	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2462.5	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2551.8	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O)[Si](C)(C)C	2659.1	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2565.8	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O	2526.2	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2533.8	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2473.0	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2506.3	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2530.6	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2475.1	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2594.9	Semi standard non polar	33892256
Aspartyl-Glutamine,2TMS,isomer #9	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2508.8	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2434.1	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2649.5	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2516.4	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2520.1	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2500.8	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2694.8	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2528.3	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2519.9	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2461.6	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2710.7	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2575.8	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2611.7	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2594.4	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2727.3	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2642.1	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)=O)C(=O)O	2668.2	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(N)=O)C(=O)O	2555.7	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2662.5	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2568.4	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2520.2	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.9	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2440.6	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2406.9	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2573.9	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2559.4	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2682.3	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2550.3	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2510.5	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2492.6	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2643.4	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2546.0	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2524.2	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2526.2	Standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2581.0	Semi standard non polar	33892256
Aspartyl-Glutamine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.5	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2566.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2555.6	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2629.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2613.2	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2670.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2604.1	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2570.0	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2590.0	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2723.7	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2646.9	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2635.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2595.9	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2686.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.2	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2851.4	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2703.8	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2687.0	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2666.2	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2725.0	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2702.7	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2649.8	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2561.4	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2474.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2494.2	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2615.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2553.8	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2475.6	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2531.4	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2655.3	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2626.5	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2559.7	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2615.5	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2724.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2677.1	Standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2660.4	Semi standard non polar	33892256
Aspartyl-Glutamine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2617.4	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2630.1	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2629.6	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2673.2	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2674.6	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2713.0	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2698.9	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2848.7	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2775.8	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2511.9	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2623.8	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2660.6	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2670.9	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2652.6	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2620.1	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2588.4	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2625.9	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2832.9	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2738.6	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2668.0	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2695.2	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2704.6	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2726.0	Standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2838.5	Semi standard non polar	33892256
Aspartyl-Glutamine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2722.2	Standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2779.6	Semi standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2749.2	Standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2632.5	Semi standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2710.5	Standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2661.4	Semi standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2734.5	Standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2828.8	Semi standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2807.5	Standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2832.0	Semi standard non polar	33892256
Aspartyl-Glutamine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2787.6	Standard non polar	33892256
Aspartyl-Glutamine,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2833.4	Semi standard non polar	33892256
Aspartyl-Glutamine,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2828.2	Standard non polar	33892256
Aspartyl-Glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(N)=O)C(=O)O	2723.1	Semi standard non polar	33892256
Aspartyl-Glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O	2721.3	Semi standard non polar	33892256
Aspartyl-Glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O	2751.9	Semi standard non polar	33892256
Aspartyl-Glutamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O	2772.5	Semi standard non polar	33892256
Aspartyl-Glutamine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(N)=O)C(=O)O	2750.3	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2970.4	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3014.9	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3091.4	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3037.4	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O	3000.0	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3038.9	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2961.6	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3013.6	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2987.3	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2963.0	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	3064.7	Semi standard non polar	33892256
Aspartyl-Glutamine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3102.6	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3195.4	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2967.3	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	3312.4	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	3031.4	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3223.4	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3005.3	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.1	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.0	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3215.7	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2970.9	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3375.0	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3073.6	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3281.9	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.6	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3393.9	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3088.7	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(N)=O)C(=O)O	3311.0	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(N)=O)C(=O)O	3021.2	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3307.1	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3039.3	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3202.1	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3001.0	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3153.6	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.4	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3270.8	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3043.8	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3337.8	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3043.8	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3215.7	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2983.9	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3320.6	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3078.5	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.5	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.2	Standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3256.9	Semi standard non polar	33892256
Aspartyl-Glutamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3013.5	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3432.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3185.5	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(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	3499.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(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	3232.9	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(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	3557.5	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(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	3231.8	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.0	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.3	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3590.5	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3245.8	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3505.7	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3236.2	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3537.6	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.8	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3669.8	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3310.6	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(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	3557.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(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	3259.8	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3585.9	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.4	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=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	3530.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(N)=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	3209.3	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.3	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.3	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(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	3501.5	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(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	3228.1	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.4	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.3	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3560.5	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3257.2	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.6	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.2	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3602.1	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3279.7	Standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=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	3541.7	Semi standard non polar	33892256
Aspartyl-Glutamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=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	3241.0	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(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	3727.4	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(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	3398.2	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3729.8	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3434.4	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3781.3	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.1	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3874.1	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3497.7	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.2	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.1	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3784.5	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3424.8	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=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	3734.9	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(N)=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	3420.9	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3694.5	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(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)[Si](C)(C)C(C)(C)C	3417.4	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3884.9	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3493.9	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3728.5	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(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	3435.8	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3781.0	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3457.9	Standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3875.7	Semi standard non polar	33892256
Aspartyl-Glutamine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9320000000-4fe042b38845afcacce3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glutamine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9112000000-eff2d0bb18c10d17ca1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Glutamine 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 - Aspartyl-Glutamine 10V, Positive-QTOF	splash10-002g-1290000000-2ef6c166f604283e141f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 20V, Positive-QTOF	splash10-007a-9760000000-f86bbb1230e85ad8a1bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 40V, Positive-QTOF	splash10-006x-9100000000-9016539cb0ba41e76a12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 10V, Negative-QTOF	splash10-03dl-0290000000-cda42da83564434d2208	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 20V, Negative-QTOF	splash10-0007-2960000000-e8ef3b4d3a97d64ab719	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 40V, Negative-QTOF	splash10-0006-9400000000-f5cc178b4a1fd6c0b5f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 10V, Positive-QTOF	splash10-01pn-0980000000-458499bf0fb10cb8c6a6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 20V, Positive-QTOF	splash10-008d-3930000000-494b88c9b5db5fa20c65	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 40V, Positive-QTOF	splash10-00yr-9300000000-96af0659cdb2e1c89f9e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 10V, Negative-QTOF	splash10-01ox-0490000000-b0fd6ce91027fd265211	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 20V, Negative-QTOF	splash10-002b-1900000000-02286e7f0f191df9a0f7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamine 40V, Negative-QTOF	splash10-0006-9600000000-181f010ea1258ad76f3e	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111806

KNApSAcK ID

Not Available

Chemspider ID

11201333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22169419

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

van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]

Showing metabocard for Aspartyl-Glutamine (HMDB0028751)

MOL for HMDB0028751 (Aspartyl-Glutamine)

3D MOL for HMDB0028751 (Aspartyl-Glutamine)

3D SDF for HMDB0028751 (Aspartyl-Glutamine)

3D-SDF for HMDB0028751 (Aspartyl-Glutamine)

PDB for HMDB0028751 (Aspartyl-Glutamine)

3D PDB for HMDB0028751 (Aspartyl-Glutamine)

SMILES for HMDB0028751 (Aspartyl-Glutamine)

INCHI for HMDB0028751 (Aspartyl-Glutamine)

Structure for HMDB0028751 (Aspartyl-Glutamine)

3D Structure for HMDB0028751 (Aspartyl-Glutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra