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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:18 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0028741

Secondary Accession Numbers

HMDB28741

Metabolite Identification

Common Name

Asparaginyl-Threonine

Description

Asparaginyl-Threonine is a dipeptide composed of asparagine and threonine. 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

HMDB0028741
     RDKit          3D
Asparaginyl-Threonine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4407   -1.6324    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.7634    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5212    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8363    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.0009   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.1934    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.5681    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.0230   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.3213    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.4435   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1058   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.1647   -2.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.8754   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.2536    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.6458    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -3.1847    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.6488    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.6810    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.2050    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.1193   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.8254    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.4491    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.3151   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.2409   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.6979    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.0283   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.1007   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4341    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.9269   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    0.3494   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -4.1526    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 16 31  1  0
M  END


  Mrv1652304062013282D          

 16 15  0  0  0  0            999 V2000
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    4.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028741

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5/c1-3(12)6(8(15)16)11-7(14)4(9)2-5(10)13/h3-4,6,12H,2,9H2,1H3,(H2,10,13)(H,11,14)(H,15,16)

> <INCHI_KEY>
VBKIFHUVGLOJKT-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O5

> <MOLECULAR_WEIGHT>
233.2218

> <EXACT_MASS>
233.101170605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.760664619051376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-5.458800310340888

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.561764713238013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389773944775178

> <JCHEM_PKA_STRONGEST_BASIC>
7.346684916160222

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
51.61480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028741
     RDKit          3D
Asparaginyl-Threonine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4407   -1.6324    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.7634    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5212    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8363    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.0009   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.1934    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.5681    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.0230   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.3213    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.4435   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1058   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.1647   -2.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.8754   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.2536    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.6458    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -3.1847    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.6488    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.6810    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.2050    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.1193   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.8254    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.4491    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.3151   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.2409   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.6979    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.0283   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.1007   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4341    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.9269   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    0.3494   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -4.1526    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 16 31  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  C   UNK     0      11.383   8.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.871   9.288   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.367  10.743   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.863   8.124   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.351   8.415   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.343   7.251   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.847   5.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.830   7.542   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.326   8.997   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.822   6.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.302   5.504   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.806   8.124   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.367   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.879   6.377   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.359   5.504   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028741
HETATM    1  C1  UNL     1      -3.441  -1.632   0.897  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.505  -0.763   0.088  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.026   0.521   0.122  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.102  -0.836   0.643  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.182   0.001  -0.088  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.364   1.193   0.399  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.044   1.568   1.551  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.284   2.023  -0.377  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.425   3.321   0.330  1.00  0.00           N  
HETATM   10  C6  UNL     1       2.655   1.444  -0.385  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.809   0.106  -0.945  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.022  -0.165  -2.328  1.00  0.00           N  
HETATM   13  O3  UNL     1       2.751  -0.875  -0.161  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.720  -2.254   0.645  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.294  -2.646   0.029  1.00  0.00           O  
HETATM   16  O5  UNL     1      -1.473  -3.185   1.326  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.570  -2.649   0.471  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.133  -1.681   1.968  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.476  -1.205   0.918  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.527  -1.119  -0.959  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.011   0.825   1.073  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.167  -0.449   1.679  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.089  -0.315  -1.045  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.884   2.241  -1.386  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.390   3.698   0.212  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.784   4.028  -0.091  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.387   2.101  -0.950  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.108   1.434   0.652  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.682  -0.927  -2.613  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.560   0.349  -3.099  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.199  -4.153   1.421  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5   14   22
CONECT    5    6   23
CONECT    6    7    7    8
CONECT    8    9   10   24
CONECT    9   25   26
CONECT   10   11   27   28
CONECT   11   12   13   13
CONECT   12   29   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0028741
     RDKit          3D
Asparaginyl-Threonine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4407   -1.6324    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.7634    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5212    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.8363    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    0.0009   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.1934    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.5681    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.0230   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.3213    0.3305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    1.4435   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1058   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.1647   -2.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.8754   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.2536    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.6458    0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -3.1847    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -2.6488    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.6810    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.2050    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.1193   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.8254    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.4491    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.3151   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.2409   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.6979    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.0283   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.1007   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4341    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.9269   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    0.3494   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -4.1526    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asn-THR	HMDB
Asparagine threonine dipeptide	HMDB
Asparagine-threonine dipeptide	HMDB
Asparaginylthreonine	HMDB
L-Asparaginyl-L-threonine	HMDB
N-T Dipeptide	HMDB
NT Dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxybutanoate	HMDB

Chemical Formula

C₈H₁₅N₃O₅

Average Molecular Weight

233.2218

Monoisotopic Molecular Weight

233.101170605

IUPAC Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid

Traditional Name

2-(2-amino-3-carbamoylpropanamido)-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H15N3O5/c1-3(12)6(8(15)16)11-7(14)4(9)2-5(10)13/h3-4,6,12H,2,9H2,1H3,(H2,10,13)(H,11,14)(H,15,16)

InChI Key

VBKIFHUVGLOJKT-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
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028741)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-5.46	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.61 m³·mol⁻¹	ChemAxon
Polarizability	21.76 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]+	153.944	31661259
DarkChem	[M-H]-	147.205	31661259
DeepCCS	[M+H]+	147.587	30932474
DeepCCS	[M-H]-	145.229	30932474
DeepCCS	[M-2H]-	180.463	30932474
DeepCCS	[M+Na]+	156.016	30932474
AllCCS	[M+H]+	151.0	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.43 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7864 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	421.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	428.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	36.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	234.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	916.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	566.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	689.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	682.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	679.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	414.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Threonine	CC(O)C(NC(=O)C(N)CC(N)=O)C(O)=O	3099.3	Standard polar	33892256
Asparaginyl-Threonine	CC(O)C(NC(=O)C(N)CC(N)=O)C(O)=O	1860.2	Standard non polar	33892256
Asparaginyl-Threonine	CC(O)C(NC(=O)C(N)CC(N)=O)C(O)=O	2491.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginyl-Threonine,1TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(N)=O)C(=O)O	2188.9	Semi standard non polar	33892256
Asparaginyl-Threonine,1TMS,isomer #2	CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C	2157.4	Semi standard non polar	33892256
Asparaginyl-Threonine,1TMS,isomer #3	CC(O)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O	2220.9	Semi standard non polar	33892256
Asparaginyl-Threonine,1TMS,isomer #4	CC(O)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O	2262.9	Semi standard non polar	33892256
Asparaginyl-Threonine,1TMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2188.4	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C	2185.9	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #10	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2405.3	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2249.0	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #12	CC(O)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2395.6	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O	2246.6	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O	2276.2	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2237.5	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #5	CC(O)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2241.8	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #6	CC(O)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2260.4	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #7	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2183.0	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #8	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2319.2	Semi standard non polar	33892256
Asparaginyl-Threonine,2TMS,isomer #9	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2265.6	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2239.9	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2182.3	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2253.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2204.1	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #11	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #11	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2251.8	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2220.7	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2251.6	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #13	CC(O)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2352.7	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #13	CC(O)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2265.3	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2309.6	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2289.9	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #15	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2404.9	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #15	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2288.5	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #16	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2474.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #16	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2327.9	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2391.2	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.9	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #18	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2320.7	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #18	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2324.7	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2253.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2226.7	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2233.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #3	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C	2194.2	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2327.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #4	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2276.7	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2299.2	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2218.5	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2410.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #6	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2275.9	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2278.2	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2261.7	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2363.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2287.5	Standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #9	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.7	Semi standard non polar	33892256
Asparaginyl-Threonine,3TMS,isomer #9	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2251.3	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.5	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #1	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.0	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #10	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2365.4	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #10	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2371.4	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2262.9	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2318.3	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #12	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2370.0	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #12	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2331.2	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #13	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2433.7	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #13	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2374.0	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #14	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2392.1	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #14	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2335.3	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #15	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2291.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #15	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2364.2	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #16	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2363.2	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #16	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2392.4	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.6	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2414.3	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #18	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2581.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #18	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2412.8	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2262.7	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C)[Si](C)(C)C	2259.2	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.6	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2314.8	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2261.9	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2296.2	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2340.0	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #5	CC(O[Si](C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.0	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2322.5	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2334.0	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2383.2	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #7	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2350.2	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2464.2	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2392.8	Standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #9	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2440.0	Semi standard non polar	33892256
Asparaginyl-Threonine,4TMS,isomer #9	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2346.9	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2307.0	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2372.1	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2393.7	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2449.4	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #11	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2546.9	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #11	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.4	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2540.7	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2518.9	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2378.2	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #2	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2388.5	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.5	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2421.4	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2404.2	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2394.3	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2349.2	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #5	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2411.2	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2403.5	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #6	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2443.9	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2464.3	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #7	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2461.5	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2574.1	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #8	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2475.4	Standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2344.7	Semi standard non polar	33892256
Asparaginyl-Threonine,5TMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2428.6	Standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2411.7	Semi standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2492.0	Standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2445.0	Semi standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #2	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2504.0	Standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.5	Semi standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #3	CC(O[Si](C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2524.9	Standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2582.2	Semi standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #4	CC(O[Si](C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.6	Standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2536.0	Semi standard non polar	33892256
Asparaginyl-Threonine,6TMS,isomer #5	CC(O)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2568.5	Standard non polar	33892256
Asparaginyl-Threonine,7TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2608.8	Semi standard non polar	33892256
Asparaginyl-Threonine,7TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2628.0	Standard non polar	33892256
Asparaginyl-Threonine,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(N)=O)C(=O)O	2433.2	Semi standard non polar	33892256
Asparaginyl-Threonine,1TBDMS,isomer #2	CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2418.3	Semi standard non polar	33892256
Asparaginyl-Threonine,1TBDMS,isomer #3	CC(O)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2459.2	Semi standard non polar	33892256
Asparaginyl-Threonine,1TBDMS,isomer #4	CC(O)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2529.1	Semi standard non polar	33892256
Asparaginyl-Threonine,1TBDMS,isomer #5	CC(O)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2437.8	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2656.5	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #10	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2816.9	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #11	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2717.5	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #12	CC(O)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2814.9	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2695.5	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2730.6	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2690.1	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #5	CC(O)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2693.7	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #6	CC(O)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2723.0	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #7	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2653.2	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #8	CC(O)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2791.2	Semi standard non polar	33892256
Asparaginyl-Threonine,2TBDMS,isomer #9	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2908.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2743.3	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2922.1	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2750.6	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #11	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3057.2	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #11	CC(O)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2778.5	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #12	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2794.1	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #13	CC(O)C(NC(=O)C(N)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	3020.6	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #13	CC(O)C(NC(=O)C(N)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	2813.7	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2979.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #14	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.4	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #15	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3083.7	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #15	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2825.5	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #16	CC(O)C(NC(=O)C(CC(=O)N[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	3119.4	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #16	CC(O)C(NC(=O)C(CC(=O)N[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	2824.1	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.0	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #18	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.2	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #18	CC(O)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.5	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2910.9	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2772.9	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2881.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(N)=O)[Si](C)(C)C(C)(C)C	2752.7	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2986.0	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2791.9	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2752.2	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3052.6	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2798.9	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.8	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.2	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3027.5	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2835.8	Standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #9	CC(O)C(NC(=O)C(CC(=O)N[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	2984.6	Semi standard non polar	33892256
Asparaginyl-Threonine,3TBDMS,isomer #9	CC(O)C(NC(=O)C(CC(=O)N[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	2771.4	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	3158.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	2968.8	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.2	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3140.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #11	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.8	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #12	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3271.5	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #12	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3021.3	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #13	CC(O)C(NC(=O)C(CC(=O)N[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	3324.9	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #13	CC(O)C(NC(=O)C(CC(=O)N[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	3029.0	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #14	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.9	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #14	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.8	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #15	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #15	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3039.9	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #16	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #16	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.6	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[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	3278.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #17	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N[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	3048.0	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #18	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3391.7	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #18	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3078.8	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.6	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2981.2	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3261.2	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2997.7	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.1	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)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	3220.1	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(N)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	3020.5	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.8	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.8	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3275.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3033.1	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	3322.3	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	3035.2	Standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3278.7	Semi standard non polar	33892256
Asparaginyl-Threonine,4TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.8	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.7	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3200.2	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[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	3464.8	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #10	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N[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	3266.2	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #11	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3597.3	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #11	CC(O)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3281.7	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.3	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #12	CC(O)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.9	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3453.0	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[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	3220.6	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	3522.8	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N[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	3227.3	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3484.2	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.9	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.2	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.0	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3463.6	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.5	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[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	3521.3	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(C(=O)C(CC(=O)N[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	3254.6	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3618.4	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C(NC(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3284.4	Standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.6	Semi standard non polar	33892256
Asparaginyl-Threonine,5TBDMS,isomer #9	CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Threonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9300000000-ebc11dfc30f1d4801293	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Threonine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-7902000000-a684b00f2bf6879c5488	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginyl-Threonine 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 - Asparaginyl-Threonine 10V, Positive-QTOF	splash10-014j-2690000000-b86931c460988eaf00f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 20V, Positive-QTOF	splash10-00y1-7920000000-cebe9296210e66c87f5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 40V, Positive-QTOF	splash10-00du-9100000000-9d31410939c71fa696dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 10V, Negative-QTOF	splash10-01x9-0980000000-0caa25011e679d989330	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 20V, Negative-QTOF	splash10-023c-3920000000-5c36e1c0acda1228822f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 40V, Negative-QTOF	splash10-0006-9400000000-0b9c9db7e35db7094183	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 10V, Positive-QTOF	splash10-0159-0590000000-39f0f6f5f5e8a2785c86	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 20V, Positive-QTOF	splash10-01bi-4900000000-47f161789d391ded6b17	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 40V, Positive-QTOF	splash10-01b9-9500000000-384ea51d0dcd7cfae43d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 10V, Negative-QTOF	splash10-001i-0290000000-c001ae1c6ea2dee5d8c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 20V, Negative-QTOF	splash10-00l6-7900000000-957f797641b22be70ec1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginyl-Threonine 40V, Negative-QTOF	splash10-0006-9100000000-cc3d69e9fefa952ea015	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB111797

KNApSAcK ID

Not Available

Chemspider ID

16568267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218186

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Asparaginyl-Threonine (HMDB0028741)

MOL for HMDB0028741 (Asparaginyl-Threonine)

3D MOL for HMDB0028741 (Asparaginyl-Threonine)

3D SDF for HMDB0028741 (Asparaginyl-Threonine)

3D-SDF for HMDB0028741 (Asparaginyl-Threonine)

PDB for HMDB0028741 (Asparaginyl-Threonine)

3D PDB for HMDB0028741 (Asparaginyl-Threonine)

SMILES for HMDB0028741 (Asparaginyl-Threonine)

INCHI for HMDB0028741 (Asparaginyl-Threonine)

Structure for HMDB0028741 (Asparaginyl-Threonine)

3D Structure for HMDB0028741 (Asparaginyl-Threonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra