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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:56 UTC

Update Date

2022-09-22 17:44:03 UTC

HMDB ID

HMDB0029159

Secondary Accession Numbers

HMDB29159

Metabolite Identification

Common Name

gamma-Glutamylthreonine

Description

gamma-Glutamylthreonine is a dipeptide composed of gamma-glutamate and threonine, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylthreonine is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029159
     RDKit          3D
gamma-Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.6225   -0.3174    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.4286    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7760    0.5103    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.3273   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0871    0.4406   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1046   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -1.2526    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6624   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.1419    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7124    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    0.9917   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.0150    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.3201    0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -0.3507    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.5168   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -0.0508   -3.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2248   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -0.3637   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.2848    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -1.2928    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    1.4548   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.3952    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.3092   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.3850   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.6548    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.7966   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.3955    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.0708    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.6696    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.1605   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7907   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -1.3093    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -2.1843   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 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  6
  3 22  1  0
  4 23  1  1
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END


  Mrv1652304062014292D          

 17 16  0  0  0  0            999 V2000
 2498.5911 2500.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.3062 2500.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0212 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7359 2500.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4509 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1659 2500.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8810 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5956 2500.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8810 2499.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1659 2501.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0212 2499.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2500.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.1614 2500.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2501.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5911 2499.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8762 2499.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3062 2499.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029159

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1

> <INCHI_KEY>
GWNXFCYUJXASDX-ZDLURKLDSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.235

> <EXACT_MASS>
248.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.28563342735822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.40

> <JCHEM_LOGP>
-4.457135456913003

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.728311276780793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.887340478917678

> <JCHEM_PKA_STRONGEST_BASIC>
9.311864183674457

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.5476

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029159
     RDKit          3D
gamma-Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.6225   -0.3174    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.4286    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7760    0.5103    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.3273   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0871    0.4406   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1046   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -1.2526    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6624   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.1419    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7124    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    0.9917   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.0150    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.3201    0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -0.3507    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.5168   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -0.0508   -3.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2248   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -0.3637   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.2848    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -1.2928    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    1.4548   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.3952    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.3092   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.3850   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.6548    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.7966   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.3955    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.0708    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.6696    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.1605   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7907   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -1.3093    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -2.1843   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 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  6
  3 22  1  0
  4 23  1  1
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4664.0374667.375   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4665.3724668.144   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4666.7064667.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4668.0404668.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4669.3754667.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.7104668.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4672.0444667.375   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4673.3784668.144   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4672.0444665.834   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4670.7104669.685   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4666.7064665.834   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4662.7024668.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4661.3684667.375   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4662.7024669.685   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4664.0374665.834   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4662.7024665.062   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4665.3724665.062   0.000  0.00  0.00           O+0
CONECT    1    2   12   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029159
HETATM    1  C1  UNL     1      -4.622  -0.317   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.318   0.429   0.050  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.776   0.510   1.349  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.310  -0.327  -0.782  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.087   0.441  -0.743  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.063  -0.105  -0.132  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.023  -1.253   0.378  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.323   0.662  -0.081  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.379  -0.142   0.618  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.647   0.712   0.633  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.018   0.992  -0.727  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.715  -0.015   1.352  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.782  -0.320   0.798  1.00  0.00           O  
HETATM   14  O4  UNL     1       4.481  -0.351   2.690  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.716  -0.517  -2.167  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.047  -0.051  -3.107  1.00  0.00           O  
HETATM   17  O6  UNL     1      -3.863  -1.225  -2.452  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.205  -0.364  -0.744  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.246   0.285   0.905  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.472  -1.293   0.677  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.490   1.455  -0.295  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.462  -0.395   1.607  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.149  -1.309  -0.285  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.088   1.385  -1.173  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.176   1.655   0.344  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.661   0.797  -1.142  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.114  -0.395   1.659  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.638  -1.071   0.095  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.449   1.670   1.161  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.463   0.160  -1.169  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.702   1.791  -0.716  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.226  -1.309   2.930  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.006  -2.184  -2.128  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5   15   23
CONECT    5    6   24
CONECT    6    7    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   12   29
CONECT   11   30   31
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0029159
     RDKit          3D
gamma-Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.6225   -0.3174    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.4286    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7760    0.5103    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.3273   -0.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0871    0.4406   -0.7434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1046   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -1.2526    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6624   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.1419    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7124    0.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0179    0.9917   -0.7268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.0150    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -0.3201    0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -0.3507    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.5168   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -0.0508   -3.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.2248   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -0.3637   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.2848    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -1.2928    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902    1.4548   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.3952    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.3092   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.3850   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.6548    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    0.7966   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.3955    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.0708    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.6696    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.1605   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    1.7907   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -1.3093    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -2.1843   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 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  6
  3 22  1  0
  4 23  1  1
  5 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-5-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-5-oxopentanoic acid	ChEBI
(2S)-2-Amino-5-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-5-oxopentanoate	Generator
g-Glutamylthreonine	Generator
Γ-glutamylthreonine	Generator
L-gamma-Glu-L-THR	HMDB
L-g-Glu-L-THR	HMDB
L-Γ-glu-L-THR	HMDB
g-Glu-THR	HMDB
Γ-glu-THR	HMDB
Γ-L-glu-L-THR	HMDB
Γ-L-glutamyl-L-threonine	HMDB
L-Γ-glutamyl-L-threonine	HMDB
N-Γ-glutamylthreonine	HMDB
N-L-Γ-glutamylthreonine	HMDB
N-L-Γ-glutamyl-L-threonine	HMDB
gamma-Glu-THR	HMDB
gamma-L-Glu-L-THR	HMDB
gamma-L-Glutamyl-L-threonine	HMDB
L-gamma-Glutamyl-L-threonine	HMDB
N-gamma-Glutamylthreonine	HMDB
N-L-gamma-Glutamylthreonine	HMDB
N-L-gamma-Glutamyl-L-threonine	HMDB
N-Γ-L-glutamyl-L-threonine	HMDB
N-gamma-L-Glutamyl-L-threonine	HMDB
gamma-Glutamylthreonine	HMDB, ChEBI

Chemical Formula

C₉H₁₆N₂O₆

Average Molecular Weight

248.235

Monoisotopic Molecular Weight

248.100836243

IUPAC Name

(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}butanoic acid

CAS Registry Number

5652-48-2

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 24801555)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-5.31	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	17.5 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	54.55 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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]+	157.742	30932474
DeepCCS	[M-H]-	155.379	30932474
DeepCCS	[M-2H]-	188.265	30932474
DeepCCS	[M+Na]+	163.83	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.6	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	3403.5	Standard polar	33892256
gamma-Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	1986.5	Standard non polar	33892256
gamma-Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	2424.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylthreonine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2193.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TMS,isomer #2	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2149.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TMS,isomer #3	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2158.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TMS,isomer #4	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2205.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2146.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2177.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2213.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2343.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2174.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O	2243.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2197.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #6	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2220.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2124.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2234.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2161.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2205.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2196.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2353.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2231.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2359.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2303.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2272.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2214.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2264.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2213.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2261.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2365.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2252.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2182.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2297.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2278.1	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2338.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2384.5	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2329.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2399.3	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2234.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2259.3	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2265.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2308.7	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2407.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2338.9	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2273.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2301.7	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2396.3	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2360.7	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2363.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2409.0	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2226.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2303.0	Standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2397.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2331.9	Standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2281.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2343.4	Standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2418.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2373.2	Standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2401.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2418.2	Standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2393.3	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2428.8	Standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2384.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2410.4	Standard non polar	33892256
gamma-Glutamylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2450.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2449.4	Standard non polar	33892256
gamma-Glutamylthreonine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2429.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TBDMS,isomer #2	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2401.1	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TBDMS,isomer #3	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2401.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TBDMS,isomer #4	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2450.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,1TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2405.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2631.0	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2668.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #11	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2774.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2630.3	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2680.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2661.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #5	C[C@@H](O)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2618.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #6	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2672.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2621.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2676.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,2TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2626.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2870.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@H](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	2891.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #11	C[C@@H](O)[C@H](NC(=O)CC[C@@H](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)C(=O)O	3046.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2899.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #13	C[C@@H](O)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3033.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3008.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2920.3	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2884.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2921.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2879.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2940.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3037.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2906.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,3TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3123.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2971.5	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3245.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3061.3	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.2	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2995.4	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](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	3134.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@H](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	2991.9	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](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)C(=O)O	3291.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](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)C(=O)O	3027.5	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3147.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2994.8	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3270.6	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3029.4	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.5	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.6	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](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	3085.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](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	3001.6	Standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)CC[C@@H](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)C(=O)O[Si](C)(C)C(C)(C)C	3273.3	Semi standard non polar	33892256
gamma-Glutamylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)CC[C@@H](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)C(=O)O[Si](C)(C)C(C)(C)C	3033.4	Standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](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	3320.8	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](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	3164.3	Standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](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)C(=O)O[Si](C)(C)C(C)(C)C	3484.9	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)CC[C@@H](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)C(=O)O[Si](C)(C)C(C)(C)C	3196.9	Standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3488.7	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3230.0	Standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3468.4	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.9	Standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3434.2	Semi standard non polar	33892256
gamma-Glutamylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](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)[Si](C)(C)C(C)(C)C	3242.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamylthreonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamylthreonine 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 - gamma-Glutamylthreonine 10V, Positive-QTOF	splash10-0f8i-0490000000-551dac91eadf74c268c9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 20V, Positive-QTOF	splash10-0f79-2930000000-f049b4fd256531f5be9d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 40V, Positive-QTOF	splash10-0pbi-7900000000-3c7a4c44029e650dcfcb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 10V, Negative-QTOF	splash10-0ug1-0390000000-d6c77555cc0651c357b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 20V, Negative-QTOF	splash10-0ug0-1950000000-9897749e316de5dff54d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 40V, Negative-QTOF	splash10-00di-9600000000-27d0e69a5fb506096618	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 10V, Positive-QTOF	splash10-001i-0390000000-bd6660cce93214d40b86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 20V, Positive-QTOF	splash10-001i-9700000000-9ebd034adb8e53e3fb59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 40V, Positive-QTOF	splash10-0a4i-9300000000-1c6f48418dd676f7cb9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 10V, Negative-QTOF	splash10-004i-0690000000-190bc5ee98f1b20ef7ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 20V, Negative-QTOF	splash10-0fvi-2920000000-0af8d4874683bb46e4fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylthreonine 40V, Negative-QTOF	splash10-0006-9200000000-7db23ff3cad44c6e5dfe	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24801555	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB112151

KNApSAcK ID

Not Available

Chemspider ID

29273165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53861142

PDB ID

Not Available

ChEBI ID

133747

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

Zheng Y, Yu B, Alexander D, Steffen LM, Boerwinkle E: Human metabolome associates with dietary intake habits among African Americans in the atherosclerosis risk in communities study. Am J Epidemiol. 2014 Jun 15;179(12):1424-33. doi: 10.1093/aje/kwu073. Epub 2014 May 6. [PubMed:24801555 ]

Showing metabocard for gamma-Glutamylthreonine (HMDB0029159)

MOL for HMDB0029159 (gamma-Glutamylthreonine)

3D MOL for HMDB0029159 (gamma-Glutamylthreonine)

3D SDF for HMDB0029159 (gamma-Glutamylthreonine)

3D-SDF for HMDB0029159 (gamma-Glutamylthreonine)

PDB for HMDB0029159 (gamma-Glutamylthreonine)

3D PDB for HMDB0029159 (gamma-Glutamylthreonine)

SMILES for HMDB0029159 (gamma-Glutamylthreonine)

INCHI for HMDB0029159 (gamma-Glutamylthreonine)

Structure for HMDB0029159 (gamma-Glutamylthreonine)

3D Structure for HMDB0029159 (gamma-Glutamylthreonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra