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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:20 UTC

Update Date

2022-09-22 18:34:55 UTC

HMDB ID

HMDB0028748

Secondary Accession Numbers

HMDB28748

Metabolite Identification

Common Name

Aspartyl-Asparagine

Description

Aspartyl-Asparagine is a dipeptide composed of aspartate and asparagine. 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

HMDB0028748
     RDKit          3D
Aspartyl-Asparagine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0740    1.2856    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.0762    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.8926    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.1010    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.3715    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -0.5403    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5154   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6641   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3326    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.0414    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.7717   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.6019   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.1474    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.9394   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.4569   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -2.4756   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.4344   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    2.1337    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.3169   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    0.8624    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.8568    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    0.6221   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.4477    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9647    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.6716   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.3907    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    1.8574   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.1799   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    1.6736   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2645   -0.5177 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  1  0
M  END


  Mrv1652304062013292D          

 17 16  0  0  0  0            999 V2000
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    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
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028748

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
VGRHZPNRCLAHQA-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O6

> <MOLECULAR_WEIGHT>
247.2053

> <EXACT_MASS>
247.080435163

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.033530144137643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.58

> <JCHEM_LOGP>
-5.730050136651742

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6544904378925347

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9442719583223167

> <JCHEM_PKA_STRONGEST_BASIC>
8.526327825271753

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
51.687700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028748
     RDKit          3D
Aspartyl-Asparagine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0740    1.2856    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.0762    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.8926    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.1010    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.3715    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -0.5403    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5154   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6641   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3326    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.0414    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.7717   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.6019   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.1474    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.9394   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.4569   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -2.4756   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.4344   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    2.1337    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.3169   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    0.8624    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.8568    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    0.6221   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.4477    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9647    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.6716   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.3907    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    1.8574   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.1799   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    1.6736   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2645   -0.5177 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  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      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.264   6.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.598   1.691   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.931   1.691   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   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028748
HETATM    1  N1  UNL     1      -4.074   1.286   0.928  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.555   0.076   1.440  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.262  -0.893   1.835  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.091  -0.101   1.531  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.582  -0.372   0.102  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.164  -0.540   0.248  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.728   0.515  -0.025  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.329   1.664  -0.409  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.209   0.333   0.125  1.00  0.00           C  
HETATM   10  N3  UNL     1       2.547  -1.041   0.417  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.872   0.772  -1.152  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.330   0.602  -1.034  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.793   0.147   0.049  1.00  0.00           O  
HETATM   14  O4  UNL     1       5.127   0.939  -2.093  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.267  -1.457  -0.568  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.625  -2.476  -0.964  1.00  0.00           O  
HETATM   17  O6  UNL     1      -3.634  -1.434  -0.806  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.092   2.134   1.508  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.440   1.317  -0.039  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.573   0.862   1.819  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.754  -0.857   2.237  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.759   0.622  -0.409  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.213  -1.448   0.556  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.546   0.965   0.999  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.385  -1.672  -0.391  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.111  -1.391   1.285  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.614   1.857  -1.281  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.416   0.180  -1.974  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.819   1.674  -2.083  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.166  -2.264  -0.518  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6   15   22
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   11   24
CONECT   10   25   26
CONECT   11   12   27   28
CONECT   12   13   13   14
CONECT   14   29
CONECT   15   16   16   17
CONECT   17   30
END

HMDB0028748
     RDKit          3D
Aspartyl-Asparagine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.0740    1.2856    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.0762    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.8926    1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906   -0.1010    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.3715    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -0.5403    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5154   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.6641   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.3326    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.0414    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.7717   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304    0.6019   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.1474    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    0.9394   -2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.4569   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -2.4756   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.4344   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    2.1337    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.3169   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    0.8624    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.8568    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    0.6221   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.4477    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9647    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.6716   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106   -1.3907    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    1.8574   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.1799   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    1.6736   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -2.2645   -0.5177 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-asn	HMDB
Aspartate asparagine dipeptide	HMDB
Aspartate-asparagine dipeptide	HMDB
Aspartylasparagine	HMDB
D-N Dipeptide	HMDB
DN Dipeptide	HMDB
L-Aspartyl-L-asparagine	HMDB
3-Amino-3-{[1-carboxy-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}propanoate	HMDB

Chemical Formula

C₈H₁₃N₃O₆

Average Molecular Weight

247.2053

Monoisotopic Molecular Weight

247.080435163

IUPAC Name

3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid

Traditional Name

3-amino-3-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)

InChI Key

VGRHZPNRCLAHQA-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
Aspartic acid or derivatives
Asparagine 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	-5.55	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.58 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.94	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	7	ChemAxon
Refractivity	51.69 m³·mol⁻¹	ChemAxon
Polarizability	22.03 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]+	156.579	31661259
DarkChem	[M-H]-	151.25	31661259
DeepCCS	[M+H]+	148.459	30932474
DeepCCS	[M-H]-	146.101	30932474
DeepCCS	[M-2H]-	179.655	30932474
DeepCCS	[M+Na]+	154.687	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	149.3	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Asparagine	NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O	3198.6	Standard polar	33892256
Aspartyl-Asparagine	NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O	1952.3	Standard non polar	33892256
Aspartyl-Asparagine	NC(CC(O)=O)C(=O)NC(CC(N)=O)C(O)=O	2654.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Asparagine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O	2351.8	Semi standard non polar	33892256
Aspartyl-Asparagine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O	2345.0	Semi standard non polar	33892256
Aspartyl-Asparagine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O	2383.7	Semi standard non polar	33892256
Aspartyl-Asparagine,1TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O	2390.6	Semi standard non polar	33892256
Aspartyl-Asparagine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(N)=O)C(=O)O	2393.4	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2359.2	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2455.9	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #11	C[Si](C)(C)N(C(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O)[Si](C)(C)C	2543.3	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2466.7	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O	2406.7	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #3	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2431.4	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2388.4	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #5	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2408.2	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2420.7	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2396.7	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #8	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2480.2	Semi standard non polar	33892256
Aspartyl-Asparagine,2TMS,isomer #9	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O)[Si](C)(C)C	2554.6	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2420.3	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C	2352.3	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2550.3	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C(N)CC(=O)O	2429.3	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2425.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #11	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2407.6	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2600.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2431.5	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.8	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2369.3	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2598.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #14	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2489.7	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2503.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #15	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2502.9	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2623.7	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #16	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2540.0	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(N)=O)C(=O)O	2593.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(N)=O)C(=O)O	2450.5	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2568.7	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2487.8	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.0	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #2	C[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2358.9	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2360.3	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2311.3	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2468.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #4	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2458.6	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2579.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2441.9	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2434.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C	2392.1	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2556.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2461.2	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2433.3	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #8	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2439.3	Standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2472.4	Semi standard non polar	33892256
Aspartyl-Asparagine,3TMS,isomer #9	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2422.4	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2446.1	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2445.3	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2524.6	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2533.1	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2563.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2513.0	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2454.7	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #12	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2489.7	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2616.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #13	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.8	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2525.5	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2514.4	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2606.6	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2487.9	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2751.2	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #16	C[Si](C)(C)N(C(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2615.3	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2588.0	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #17	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2579.2	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.8	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #18	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2608.0	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2473.5	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2385.5	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2401.6	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2521.1	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2467.6	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.1	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #5	C[Si](C)(C)NC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2435.1	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2567.5	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2533.7	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2449.0	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #7	C[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2518.7	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2629.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #8	C[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2572.5	Standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2588.6	Semi standard non polar	33892256
Aspartyl-Asparagine,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.1	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2521.0	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2534.9	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2574.3	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #10	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2587.1	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(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	2614.1	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #11	C[Si](C)(C)NC(=O)CC(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	2596.8	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2750.7	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2685.2	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(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	2404.1	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC(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	2519.9	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2561.2	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2558.6	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2562.4	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2522.7	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2501.6	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2540.1	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2742.2	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2643.6	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2565.7	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2605.3	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	2610.9	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #8	C[Si](C)(C)NC(=O)CC(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	2626.8	Standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=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	2736.3	Semi standard non polar	33892256
Aspartyl-Asparagine,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=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	2629.0	Standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=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	2683.1	Semi standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=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	2654.1	Standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2544.3	Semi standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2619.6	Standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2582.0	Semi standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #3	C[Si](C)(C)NC(=O)CC(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	2631.2	Standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=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	2725.2	Semi standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=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	2719.5	Standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=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	2728.8	Semi standard non polar	33892256
Aspartyl-Asparagine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=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	2701.9	Standard non polar	33892256
Aspartyl-Asparagine,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=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	2751.1	Semi standard non polar	33892256
Aspartyl-Asparagine,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=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	2740.7	Standard non polar	33892256
Aspartyl-Asparagine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O	2618.0	Semi standard non polar	33892256
Aspartyl-Asparagine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O	2619.7	Semi standard non polar	33892256
Aspartyl-Asparagine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O	2616.7	Semi standard non polar	33892256
Aspartyl-Asparagine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O	2656.4	Semi standard non polar	33892256
Aspartyl-Asparagine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(N)=O)C(=O)O	2645.7	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2859.8	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2918.1	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2977.0	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2944.2	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O	2888.9	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2943.1	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2883.1	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2923.1	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2886.0	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2880.6	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2946.2	Semi standard non polar	33892256
Aspartyl-Asparagine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2982.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3093.2	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2883.2	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	3203.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O	2948.2	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3129.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	2910.6	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3226.0	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2920.8	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2880.3	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3260.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2991.3	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3184.4	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)CC(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	2943.6	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3285.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2994.1	Standard non polar	33892256
Aspartyl-Asparagine,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(CC(N)=O)C(=O)O	3217.4	Semi standard non polar	33892256
Aspartyl-Asparagine,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(CC(N)=O)C(=O)O	2928.3	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3198.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2963.4	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3103.1	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2896.8	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.8	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2866.4	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3174.7	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2943.6	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3235.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.4	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3127.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2890.7	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3225.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2999.6	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3141.9	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	2924.6	Standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3159.5	Semi standard non polar	33892256
Aspartyl-Asparagine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2904.0	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3334.0	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3078.4	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=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	3398.8	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=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	3158.5	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=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	3448.2	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=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	3146.5	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3351.0	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3113.2	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3488.6	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3134.0	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3403.1	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3163.2	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3441.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC(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	3135.5	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(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	3559.7	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)CC(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	3220.6	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=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	3445.2	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=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	3177.9	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3484.7	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3175.9	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(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	3433.2	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(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	3132.3	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3310.9	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.3	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=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	3395.5	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=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	3147.4	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3298.8	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3102.8	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3456.0	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3172.8	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3349.4	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3123.8	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3500.8	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3182.4	Standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(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	3449.2	Semi standard non polar	33892256
Aspartyl-Asparagine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(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	3151.3	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=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	3615.4	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=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	3315.7	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=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	3629.6	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=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	3361.7	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3680.2	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3355.6	Standard non polar	33892256
Aspartyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3765.4	Semi standard non polar	33892256
Aspartyl-Asparagine,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(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3420.8	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3497.4	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3288.9	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3681.5	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3324.5	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(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	3655.6	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(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	3337.1	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=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	3596.3	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=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	3347.2	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=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	3781.2	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=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	3409.9	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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	3629.4	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=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	3359.4	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3683.2	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CC(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	3368.1	Standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3767.0	Semi standard non polar	33892256
Aspartyl-Asparagine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=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	3383.4	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-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9320000000-6442513fd50d2adea0e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Asparagine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9553000000-4abdae83155b82eeab45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Asparagine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Asparagine 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-Asparagine 10V, Positive-QTOF	splash10-001i-1190000000-0d6937b2ab412164bb24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 20V, Positive-QTOF	splash10-0079-9540000000-bd76bfb8768facf7364e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 40V, Positive-QTOF	splash10-0076-9000000000-0b6ca2f6f7d077770644	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 10V, Negative-QTOF	splash10-0f92-0290000000-191ca8dd9d381408083a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 20V, Negative-QTOF	splash10-01rx-6960000000-c594ee819966adba7196	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 40V, Negative-QTOF	splash10-0006-9300000000-522d7d45939ef489e69c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 10V, Positive-QTOF	splash10-001j-0390000000-ab70b6b0a8ec01dc3bcf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 20V, Positive-QTOF	splash10-0159-2900000000-12ab24d2e753de261960	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 40V, Positive-QTOF	splash10-02mr-9300000000-454daa5a7f0ef55f3104	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 10V, Negative-QTOF	splash10-01rt-0690000000-a4a1791242501870ec61	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 20V, Negative-QTOF	splash10-03ei-5900000000-18f74aa70c7232b8375a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Asparagine 40V, Negative-QTOF	splash10-0006-9100000000-32920f2b6c9a3e3938ae	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111803

KNApSAcK ID

Not Available

Chemspider ID

16568272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218190

PDB ID

Not Available

ChEBI ID

174277

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 Aspartyl-Asparagine (HMDB0028748)

MOL for HMDB0028748 (Aspartyl-Asparagine)

3D MOL for HMDB0028748 (Aspartyl-Asparagine)

3D SDF for HMDB0028748 (Aspartyl-Asparagine)

3D-SDF for HMDB0028748 (Aspartyl-Asparagine)

PDB for HMDB0028748 (Aspartyl-Asparagine)

3D PDB for HMDB0028748 (Aspartyl-Asparagine)

SMILES for HMDB0028748 (Aspartyl-Asparagine)

INCHI for HMDB0028748 (Aspartyl-Asparagine)

Structure for HMDB0028748 (Aspartyl-Asparagine)

3D Structure for HMDB0028748 (Aspartyl-Asparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra