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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:31 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029056

Secondary Accession Numbers

HMDB29056

Metabolite Identification

Common Name

Threonylasparagine

Description

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

Structure

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

HMDB0029056
     RDKit          3D
Threonylasparagine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4391   -0.1095    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.8150   -0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288    1.7991    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    0.1017   -1.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0415   -0.9378   -1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.5424   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -1.7937   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1610   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.4494    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4632    0.0149   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.5823   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.2881   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.8047   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.0228    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.9200    2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -0.4661    2.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1420    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    0.2881    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.1174    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    1.3308   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    2.6996   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.8785   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.6326   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -1.7683   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.2026   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -1.5490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.1055   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.3383   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    1.3332   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.0841    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.6015    3.3369 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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  6
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  1
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 16 31  1  0
M  END

  Mrv1652304062014132D          

 16 15  0  0  0  0            999 V2000
10070.259610070.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10070.976710070.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010070.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10072.405310070.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.119710070.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10072.405310071.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410070.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10068.830910070.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10068.117610070.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10068.830910069.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410071.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10070.259610069.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010069.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407010069.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.123110069.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10072.407010068.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
  3 13  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029056

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5/c1-3(12)6(10)7(14)11-4(8(15)16)2-5(9)13/h3-4,6,12H,2,10H2,1H3,(H2,9,13)(H,11,14)(H,15,16)/t3-,4+,6+/m1/s1

> <INCHI_KEY>
UQTNIFUCMBFWEJ-IWGUZYHVSA-N

> <FORMULA>
C8H15N3O5

> <MOLECULAR_WEIGHT>
233.224

> <EXACT_MASS>
233.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.451657482035912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-5.46023928459887

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.996195059634719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4198883099086

> <JCHEM_PKA_STRONGEST_BASIC>
7.922129542202304

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
51.61480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029056
     RDKit          3D
Threonylasparagine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4391   -0.1095    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.8150   -0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288    1.7991    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    0.1017   -1.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0415   -0.9378   -1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.5424   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -1.7937   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1610   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.4494    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4632    0.0149   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.5823   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.2881   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.8047   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.0228    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.9200    2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -0.4661    2.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1420    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    0.2881    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.1174    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    1.3308   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    2.6996   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.8785   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.6326   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -1.7683   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.2026   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -1.5490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.1055   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.3383   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    1.3332   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.0841    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.6015    3.3369 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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  6
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  1
 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    8797.8188798.135   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8799.1578798.904   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8800.4908798.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8801.8238798.904   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8803.1578798.135   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8801.8238800.443   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8796.4878798.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8795.1518798.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8793.8208798.904   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8795.1518796.595   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8796.4878800.443   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8797.8188796.595   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8800.4908796.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8801.8268795.823   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8803.1638796.595   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0    8801.8268794.280   0.000  0.00  0.00           O+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13   14    3                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029056
HETATM    1  C1  UNL     1      -3.439  -0.109   0.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.932   0.815  -0.171  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.129   1.799   0.389  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.192   0.102  -1.288  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.041  -0.938  -1.878  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.955  -0.542  -0.796  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.862  -1.794  -0.869  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.139   0.161  -0.247  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.337  -0.449   0.242  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.463   0.015  -0.683  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.772  -0.582  -0.241  1.00  0.00           C  
HETATM   12  N3  UNL     1       4.875   0.288  -0.023  1.00  0.00           N  
HETATM   13  O3  UNL     1       3.907  -1.805  -0.065  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.685   0.023   1.600  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.989   0.920   2.203  1.00  0.00           O  
HETATM   16  O5  UNL     1       2.773  -0.466   2.314  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.660  -1.142   0.530  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.427   0.288   1.272  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.755  -0.117   1.769  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.827   1.331  -0.616  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.231   2.700  -0.046  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.993   0.879  -2.046  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.010  -0.633  -2.049  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.934  -1.768  -1.257  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.043   1.203  -0.206  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.318  -1.549   0.235  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.518   1.106  -0.675  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.293  -0.338  -1.727  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.757   1.333  -0.159  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.797  -0.084   0.274  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.722  -0.602   3.337  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5    6   22
CONECT    5   23   24
CONECT    6    7    7    8
CONECT    8    9   25
CONECT    9   10   14   26
CONECT   10   11   27   28
CONECT   11   12   13   13
CONECT   12   29   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0029056
     RDKit          3D
Threonylasparagine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.4391   -0.1095    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.8150   -0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1288    1.7991    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    0.1017   -1.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0415   -0.9378   -1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.5424   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -1.7937   -0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    0.1610   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.4494    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4632    0.0149   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -0.5823   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.2881   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.8047   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.0228    1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.9200    2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -0.4661    2.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1420    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    0.2881    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.1174    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    1.3308   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    2.6996   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.8785   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.6326   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -1.7683   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.2026   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -1.5490    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.1055   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.3383   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    1.3332   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.0841    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.6015    3.3369 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 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  6
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  1
 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
(2S)-4-Amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid	ChEBI
H-THR-Asn-OH	ChEBI
L-THR-L-Asn	ChEBI
T-N	ChEBI
T-N Dipeptide	ChEBI
TN	ChEBI
TN Dipeptide	ChEBI
(2S)-4-Amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoate	Generator
L-Threoninyl-L-asparagine	HMDB
L-Threonyl-L-asparagine	HMDB
N-L-Threoninyl-L-asparagine	HMDB
N-L-Threonyl-L-asparagine	HMDB
N-Threoninylasparagine	HMDB
N-Threonylasparagine	HMDB
THR-Asn	HMDB
Threonine asparagine dipeptide	HMDB
Threonine-asparagine dipeptide	HMDB
Threoninyl-asparagine	HMDB
Threoninylasparagine	HMDB
Threonyl-asparagine	HMDB
Threonylasparagine	HMDB

Chemical Formula

C₈H₁₅N₃O₅

Average Molecular Weight

233.224

Monoisotopic Molecular Weight

233.101170595

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-carbamoylpropanoic acid

CAS Registry Number

330601-56-4

SMILES

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

InChI Identifier

InChI=1S/C8H15N3O5/c1-3(12)6(10)7(14)11-4(8(15)16)2-5(9)13/h3-4,6,12H,2,10H2,1H3,(H2,9,13)(H,11,14)(H,15,16)/t3-,4+,6+/m1/s1

InChI Key

UQTNIFUCMBFWEJ-IWGUZYHVSA-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
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029056)

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	18.9 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	7.92	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	21.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.737	30932474
DeepCCS	[M-H]-	154.341	30932474
DeepCCS	[M-2H]-	187.269	30932474
DeepCCS	[M+Na]+	162.669	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylasparagine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	3155.9	Standard polar	33892256
Threonylasparagine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	1997.0	Standard non polar	33892256
Threonylasparagine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	2458.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylasparagine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	2169.9	Semi standard non polar	33892256
Threonylasparagine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2151.6	Semi standard non polar	33892256
Threonylasparagine,1TMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2170.2	Semi standard non polar	33892256
Threonylasparagine,1TMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2221.1	Semi standard non polar	33892256
Threonylasparagine,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2170.0	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2166.1	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2202.0	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2214.7	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2352.2	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2206.1	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2222.9	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2205.3	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2191.5	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2211.1	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2165.1	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2253.1	Semi standard non polar	33892256
Threonylasparagine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2310.1	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2226.4	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C	2180.0	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2333.4	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2280.5	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2214.8	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2207.0	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2213.3	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2317.6	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2328.2	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2284.7	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2363.8	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2392.3	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2237.3	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2332.0	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2344.5	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2335.6	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2333.2	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2312.1	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2309.5	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2391.8	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2254.3	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2243.1	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2207.6	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2208.9	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2286.9	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O	2316.0	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2353.4	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2275.2	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2243.4	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C	2218.6	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2236.3	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2337.5	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2334.1	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2332.5	Standard non polar	33892256
Threonylasparagine,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2276.5	Semi standard non polar	33892256
Threonylasparagine,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2267.9	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2308.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2304.1	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2332.6	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2441.9	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2358.3	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2392.1	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2242.6	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2324.6	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2351.8	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2352.3	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2371.1	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.8	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2309.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2437.7	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2362.4	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2457.6	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2486.6	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2460.0	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2341.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2413.3	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2364.4	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2309.1	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2245.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2245.6	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2254.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2361.6	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.4	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2350.1	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2406.3	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2405.0	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2271.7	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2359.3	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2364.4	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2382.8	Standard non polar	33892256
Threonylasparagine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2401.8	Semi standard non polar	33892256
Threonylasparagine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2350.0	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2394.5	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2420.4	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	2489.8	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	2482.3	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2349.9	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2419.2	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	2494.7	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	2540.9	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2279.3	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2376.1	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.3	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.3	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2420.5	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2386.4	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2379.9	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2468.3	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2421.3	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2470.4	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2527.5	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2484.2	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2384.3	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2448.0	Standard non polar	33892256
Threonylasparagine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2384.9	Semi standard non polar	33892256
Threonylasparagine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2458.1	Standard non polar	33892256
Threonylasparagine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.7	Semi standard non polar	33892256
Threonylasparagine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2496.9	Standard non polar	33892256
Threonylasparagine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](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	2541.5	Semi standard non polar	33892256
Threonylasparagine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](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	2511.1	Standard non polar	33892256
Threonylasparagine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2408.8	Semi standard non polar	33892256
Threonylasparagine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2472.3	Standard non polar	33892256
Threonylasparagine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](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	2568.2	Semi standard non polar	33892256
Threonylasparagine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](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	2573.6	Standard non polar	33892256
Threonylasparagine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	2549.5	Semi standard non polar	33892256
Threonylasparagine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	2562.6	Standard non polar	33892256
Threonylasparagine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](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	2634.4	Semi standard non polar	33892256
Threonylasparagine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](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	2606.2	Standard non polar	33892256
Threonylasparagine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	2424.4	Semi standard non polar	33892256
Threonylasparagine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2398.9	Semi standard non polar	33892256
Threonylasparagine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2417.8	Semi standard non polar	33892256
Threonylasparagine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2475.2	Semi standard non polar	33892256
Threonylasparagine,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2431.6	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2642.6	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2676.7	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2685.8	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2769.4	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O	2657.1	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2691.0	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2681.2	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2654.2	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2675.9	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.0	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2697.6	Semi standard non polar	33892256
Threonylasparagine,2TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.0	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2892.4	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2767.3	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	3017.5	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	2826.7	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.7	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2795.5	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2886.4	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.2	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](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	2992.9	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](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	2843.9	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[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	3052.0	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[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	2876.5	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2929.1	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2829.2	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3012.5	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2877.3	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	3009.9	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	2842.4	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](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	2963.6	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](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	2920.7	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2924.6	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2792.6	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.3	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.8	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2941.9	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2822.4	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.0	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.2	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2932.5	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2777.2	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2924.7	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2856.6	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3006.1	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2883.2	Standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2932.3	Semi standard non polar	33892256
Threonylasparagine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2797.0	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3152.1	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2970.9	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3209.9	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3107.9	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3278.0	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.2	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.1	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.3	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3226.1	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3040.7	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	3249.6	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](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	3059.2	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](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	3181.0	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](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	3132.6	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.4	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	3357.0	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](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	3124.9	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3214.2	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3070.7	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](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	3257.8	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](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	3000.2	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.8	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.6	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.3	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.8	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](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	3217.9	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](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	3046.9	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	3315.9	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[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	3038.4	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3160.7	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3001.5	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3249.2	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3055.8	Standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](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	3277.0	Semi standard non polar	33892256
Threonylasparagine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](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	3031.5	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3501.7	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.7	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3573.7	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.5	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3400.8	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3254.7	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3539.8	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.0	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.2	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.6	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3428.7	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](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	3202.0	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](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	3497.4	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](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	3228.3	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3418.4	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](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	3294.8	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3511.6	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.6	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](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	3613.0	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](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	3270.3	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3441.7	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3245.4	Standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	3441.5	Semi standard non polar	33892256
Threonylasparagine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CC(=O)N[Si](C)(C)C(C)(C)C)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	3274.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylasparagine 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 - Threonylasparagine 10V, Negative-QTOF	splash10-03e9-1920000000-8a2c37c12d6e87dcbb54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylasparagine 20V, Negative-QTOF	splash10-03ei-5900000000-95b6ee3fdd14f9be8355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylasparagine 40V, Negative-QTOF	splash10-0006-9100000000-2fee9bc7b01c45a1f860	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylasparagine 10V, Positive-QTOF	splash10-001i-1490000000-a6baf4603ee36eed8942	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylasparagine 20V, Positive-QTOF	splash10-014i-2900000000-982b3a66f38f2b33dace	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylasparagine 40V, Positive-QTOF	splash10-0btj-9100000000-95c334c95bf9ec0c2e16	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

FDB112062

KNApSAcK ID

Not Available

Chemspider ID

103883032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44232358

PDB ID

Not Available

ChEBI ID

157889

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

Tamaddoni A, Hadavi V, Nejad NH, Khosh-Ain A, Siami R, Aghai-Meibodi J, Almadani N, Oberkanins C, Law HY, Najmabadi H: alpha-Thalassemia mutation analyses in Mazandaran province, North Iran. Hemoglobin. 2009;33(2):115-23. doi: 10.1080/03630260902817297. [PubMed:19373587 ]

Showing metabocard for Threonylasparagine (HMDB0029056)

MOL for HMDB0029056 (Threonylasparagine)

3D MOL for HMDB0029056 (Threonylasparagine)

3D SDF for HMDB0029056 (Threonylasparagine)

3D-SDF for HMDB0029056 (Threonylasparagine)

PDB for HMDB0029056 (Threonylasparagine)

3D PDB for HMDB0029056 (Threonylasparagine)

SMILES for HMDB0029056 (Threonylasparagine)

INCHI for HMDB0029056 (Threonylasparagine)

Structure for HMDB0029056 (Threonylasparagine)

3D Structure for HMDB0029056 (Threonylasparagine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra