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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:32 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0029059

Secondary Accession Numbers

HMDB29059

Metabolite Identification

Common Name

Threonylglutamine

Description

Threonylglutamine is a dipeptide composed of threonine and glutamine. 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

HMDB0029059
     RDKit          3D
Threonylglutamine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.0264    0.8762    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.4643   -0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7873    1.4157   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -0.9067   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796   -1.8255    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.9512   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.6834    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.1861   -1.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -0.2518   -1.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4338    0.2972    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2477    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.8375    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.8830    1.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.2684    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.6323   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.5490   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.0878   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.1012    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.0478    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.8462    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.4059   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    2.2832   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.1993   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.8997    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -2.7568   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.4144   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4245   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1972    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.3752    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.7744    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    0.8018   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.2327    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    1.5478    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -2.3307   -2.2469 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
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
M  END


  Mrv1652304062014142D          

 17 16  0  0  0  0            999 V2000
10070.259610070.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10070.976710070.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010070.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10072.405310070.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10073.119710070.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10072.405310071.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410070.8408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10068.830910070.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10068.117610070.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10068.830910069.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10069.546410071.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10070.259610069.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010069.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407110069.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10072.407110068.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10071.691010067.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10073.123210067.9503    0.0000 N   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
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 10  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029059

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
BWUHENPAEMNGQJ-ZDLURKLDSA-N

> <FORMULA>
C9H17N3O5

> <MOLECULAR_WEIGHT>
247.251

> <EXACT_MASS>
247.116820659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.648239501074023

> <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]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-5.171234566166891

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.340533728832419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.507241653030971

> <JCHEM_PKA_STRONGEST_BASIC>
7.922157215126066

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
56.36980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029059
     RDKit          3D
Threonylglutamine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.0264    0.8762    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.4643   -0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7873    1.4157   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -0.9067   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796   -1.8255    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.9512   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.6834    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.1861   -1.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -0.2518   -1.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4338    0.2972    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2477    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.8375    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.8830    1.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.2684    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.6323   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.5490   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.0878   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.1012    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.0478    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.8462    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.4059   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    2.2832   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.1993   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.8997    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -2.7568   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.4144   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4245   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1972    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.3752    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.7744    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    0.8018   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.2327    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    1.5478    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -2.3307   -2.2469 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
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  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    8797.8188798.134   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8799.1578798.903   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8800.4908798.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8801.8238798.903   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8803.1578798.134   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8801.8238800.442   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8796.4878798.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8795.1518798.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8793.8208798.903   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8795.1518796.594   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    8796.4878800.442   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8797.8188796.594   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8800.4908796.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8801.8278795.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8801.8278794.279   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8800.4908793.507   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0    8803.1638793.507   0.000  0.00  0.00           N+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    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029059
HETATM    1  C1  UNL     1      -3.026   0.876   1.143  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.317   0.464  -0.287  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.787   1.416  -1.135  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.759  -0.907  -0.587  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.380  -1.826   0.351  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.272  -0.951  -0.479  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.726  -1.683   0.391  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.458  -0.186  -1.336  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.995  -0.252  -1.203  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.434   0.297   0.112  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.924   0.248   0.260  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.338   0.838   1.592  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.715   0.883   1.926  1.00  0.00           N  
HETATM   14  O3  UNL     1       2.463   1.268   2.364  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.428  -1.632  -1.445  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.563  -2.549  -1.693  1.00  0.00           O  
HETATM   17  O5  UNL     1       2.736  -2.088  -1.438  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.389   0.101   1.841  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.956   1.048   1.330  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.540   1.846   1.324  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.421   0.406  -0.375  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.202   2.283  -0.912  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.048  -1.199  -1.599  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.834  -1.900   1.241  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.560  -2.757  -0.052  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.911   0.414  -2.054  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.409   0.424  -1.989  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.924  -0.197   0.977  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.122   1.375   0.187  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.355  -0.774   0.263  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.389   0.802  -0.569  1.00  0.00           H  
HETATM   32  H15 UNL     1       5.411   0.233   1.469  1.00  0.00           H  
HETATM   33  H16 UNL     1       5.110   1.548   2.626  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.270  -2.331  -2.247  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24   25
CONECT    6    7    7    8
CONECT    8    9   26
CONECT    9   10   15   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   14   14
CONECT   13   32   33
CONECT   15   16   16   17
CONECT   17   34
END

HMDB0029059
     RDKit          3D
Threonylglutamine
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.0264    0.8762    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    0.4643   -0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7873    1.4157   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -0.9067   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3796   -1.8255    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -0.9512   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.6834    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.1861   -1.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -0.2518   -1.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4338    0.2972    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.2477    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.8375    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.8830    1.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.2684    2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -1.6323   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -2.5490   -1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.0878   -1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.1012    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.0478    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.8462    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.4059   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    2.2832   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.1993   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.8997    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -2.7568   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.4144   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.4245   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1972    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.3752    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.7744    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    0.8018   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111    0.2327    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    1.5478    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -2.3307   -2.2469 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
 12 13  1  0
 12 14  2  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
  5 24  1  0
  5 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-THR-L-GLN	ChEBI
Threoninyl-glutamine	ChEBI
TQ	ChEBI
L-Threoninyl-L-glutamine	HMDB
L-Threonyl-L-glutamine	HMDB
N2-L-Threoninyl-L-glutamine	HMDB
N2-L-Threonyl-L-glutamine	HMDB
N2-Threoninylglutamine	HMDB
N2-Threonylglutamine	HMDB
T-Q Dipeptide	HMDB
TQ Dipeptide	HMDB
THR-GLN	HMDB
Threonine glutamine dipeptide	HMDB
Threonine-glutamine dipeptide	HMDB
Threoninylglutamine	HMDB
Threonyl-glutamine	HMDB
Threonylglutamine	ChEBI

Chemical Formula

C₉H₁₇N₃O₅

Average Molecular Weight

247.251

Monoisotopic Molecular Weight

247.116820659

IUPAC Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carbamoylbutanoic acid

Traditional Name

(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carbamoylbutanoic acid

CAS Registry Number

96337-79-0

SMILES

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

InChI Identifier

InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1

InChI Key

BWUHENPAEMNGQJ-ZDLURKLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-acyl-l-glutamine
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Fatty acid
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Organic zwitterion
Organic salt
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

dipeptide (CHEBI:74855 )

Ontology

Not Available

Endogenous (HMDB: HMDB0029059)

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	-5.17	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.3 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.51	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	7	ChemAxon
Refractivity	56.37 m³·mol⁻¹	ChemAxon
Polarizability	23.65 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]+	159.887	30932474
DeepCCS	[M-H]-	157.491	30932474
DeepCCS	[M-2H]-	190.467	30932474
DeepCCS	[M+Na]+	165.93	30932474

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.	1.38 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6241 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	414.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	435.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.7 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	242.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	904.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	558.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	43.4 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	676.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	176.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	700.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	660.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	410.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Threonylglutamine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	3250.2	Standard polar	33892256
Threonylglutamine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	2112.3	Standard non polar	33892256
Threonylglutamine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	2550.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Threonylglutamine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2272.5	Semi standard non polar	33892256
Threonylglutamine,1TMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2266.5	Semi standard non polar	33892256
Threonylglutamine,1TMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2283.3	Semi standard non polar	33892256
Threonylglutamine,1TMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2338.4	Semi standard non polar	33892256
Threonylglutamine,1TMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2261.0	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2294.7	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2301.0	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2315.9	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2453.1	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2340.0	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2341.5	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2301.9	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2317.0	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2324.1	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2249.0	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2366.4	Semi standard non polar	33892256
Threonylglutamine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2434.0	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2353.9	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C	2268.7	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2464.6	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2374.7	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2300.0	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2303.1	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2305.2	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2408.8	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2429.1	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.0	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2480.9	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2475.3	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2346.6	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2419.8	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2451.5	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2419.2	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2410.4	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2415.5	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2402.1	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2470.6	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2367.7	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2332.3	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2289.9	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2303.8	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2402.0	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O	2398.6	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2485.4	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2378.0	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2333.0	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C	2322.6	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2335.2	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2424.2	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2432.5	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2411.4	Standard non polar	33892256
Threonylglutamine,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2396.0	Semi standard non polar	33892256
Threonylglutamine,3TMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2364.8	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2419.8	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2405.2	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2433.5	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #10	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2522.1	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2477.9	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2492.8	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2345.1	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2422.7	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2451.4	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.0	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2454.3	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2446.3	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2403.3	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2518.7	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2452.1	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2546.1	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2589.0	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2547.9	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2439.4	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2498.3	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2495.3	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2403.8	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2333.2	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.4	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2338.8	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2452.7	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2436.3	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2435.0	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2518.5	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2496.8	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2373.7	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2451.6	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2463.5	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2470.8	Standard non polar	33892256
Threonylglutamine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2489.4	Semi standard non polar	33892256
Threonylglutamine,4TMS,isomer #9	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2450.5	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2504.7	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2521.2	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2587.9	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2576.4	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2449.0	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2506.1	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2598.2	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2626.5	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2369.7	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2471.6	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2469.4	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2486.6	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2500.8	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2480.7	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2466.6	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2552.8	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2509.7	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2562.4	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2628.0	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2576.4	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2482.8	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #8	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2534.1	Standard non polar	33892256
Threonylglutamine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	2466.1	Semi standard non polar	33892256
Threonylglutamine,5TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	2553.9	Standard non polar	33892256
Threonylglutamine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=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	2529.2	Semi standard non polar	33892256
Threonylglutamine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=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	2588.1	Standard non polar	33892256
Threonylglutamine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2639.1	Semi standard non polar	33892256
Threonylglutamine,6TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2604.0	Standard non polar	33892256
Threonylglutamine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2503.8	Semi standard non polar	33892256
Threonylglutamine,6TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2559.5	Standard non polar	33892256
Threonylglutamine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2661.4	Semi standard non polar	33892256
Threonylglutamine,6TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2659.1	Standard non polar	33892256
Threonylglutamine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2644.6	Semi standard non polar	33892256
Threonylglutamine,6TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2649.2	Standard non polar	33892256
Threonylglutamine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2718.1	Semi standard non polar	33892256
Threonylglutamine,7TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2689.4	Standard non polar	33892256
Threonylglutamine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2522.1	Semi standard non polar	33892256
Threonylglutamine,1TBDMS,isomer #2	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2515.2	Semi standard non polar	33892256
Threonylglutamine,1TBDMS,isomer #3	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2530.4	Semi standard non polar	33892256
Threonylglutamine,1TBDMS,isomer #4	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2598.2	Semi standard non polar	33892256
Threonylglutamine,1TBDMS,isomer #5	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2512.9	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2762.3	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #10	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2774.1	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #11	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2788.3	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2879.7	Semi standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O	2782.1	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2807.1	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2764.8	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #5	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2777.0	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #6	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2790.2	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #7	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.6	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #8	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2815.7	Semi standard non polar	33892256
Threonylglutamine,2TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.5	Semi standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2994.0	Semi standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2853.6	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3124.4	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.0	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.5	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.6	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=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	2986.0	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #12	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=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	2947.2	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3088.6	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #13	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2922.9	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=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	3161.3	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=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	2952.3	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3032.1	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #15	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2903.3	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3118.4	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #16	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2950.7	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.1	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.5	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3061.2	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #18	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2992.4	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3031.2	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2878.6	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.9	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.5	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	3046.1	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2905.0	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.7	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.7	Standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3021.9	Semi standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2870.1	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3018.5	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2932.4	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3110.4	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #8	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2955.1	Standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3044.0	Semi standard non polar	33892256
Threonylglutamine,3TBDMS,isomer #9	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.0	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3256.9	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3056.2	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3302.3	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #10	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3181.4	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=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	3377.3	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=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	3137.6	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=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	3219.1	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #12	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=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	3085.3	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3325.6	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #13	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3122.8	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3323.7	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.2	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.5	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #15	C[C@@H](O)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.5	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	3349.2	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #16	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	3165.1	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.2	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #17	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3203.6	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3314.1	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #18	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3148.6	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.1	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.5	Standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3204.6	Semi standard non polar	33892256
Threonylglutamine,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](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3064.4	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=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	3208.1	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=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	3124.9	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.8	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3125.2	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=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	3419.4	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=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	3121.2	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3252.1	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3080.9	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3347.5	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3134.7	Standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.3	Semi standard non polar	33892256
Threonylglutamine,4TBDMS,isomer #9	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.5	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=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	3602.1	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=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	3284.3	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3667.4	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3368.8	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3498.0	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #11	C[C@@H](O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3321.3	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3635.6	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.3	Standard non polar	33892256
Threonylglutamine,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](CCC(=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	3412.1	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=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	3250.8	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3278.5	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.8	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.9	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.8	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)N([C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.2	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=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	3600.2	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N([C@@H](CCC(=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	3326.2	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3711.8	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)N[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.5	Standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3526.9	Semi standard non polar	33892256
Threonylglutamine,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](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3313.7	Standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	3541.8	Semi standard non polar	33892256
Threonylglutamine,5TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)N([C@@H](CCC(=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	3351.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamine GC-MS (TBDMS_2_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Threonylglutamine GC-MS ("Threonylglutamine,2TBDMS,#10" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Threonylglutamine 10V, Positive-QTOF	splash10-000t-1970000000-984c859f8e599fcdc978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamine 20V, Positive-QTOF	splash10-001i-3910000000-c8544a5c997d58051349	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamine 40V, Positive-QTOF	splash10-0kai-9300000000-03202d1183ad1b83f6a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamine 10V, Negative-QTOF	splash10-004j-0910000000-67a25ca651885e40ef57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamine 20V, Negative-QTOF	splash10-004j-1900000000-83b8e492a6578c2fa435	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Threonylglutamine 40V, Negative-QTOF	splash10-0006-9300000000-7d43e820a30d44b9e8d7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

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

FDB112065

KNApSAcK ID

Not Available

Chemspider ID

5379106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016084

PDB ID

Not Available

ChEBI ID

74855

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 Threonylglutamine (HMDB0029059)

MOL for HMDB0029059 (Threonylglutamine)

3D MOL for HMDB0029059 (Threonylglutamine)

3D SDF for HMDB0029059 (Threonylglutamine)

3D-SDF for HMDB0029059 (Threonylglutamine)

PDB for HMDB0029059 (Threonylglutamine)

3D PDB for HMDB0029059 (Threonylglutamine)

SMILES for HMDB0029059 (Threonylglutamine)

INCHI for HMDB0029059 (Threonylglutamine)

Structure for HMDB0029059 (Threonylglutamine)

3D Structure for HMDB0029059 (Threonylglutamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra