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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:40 UTC

Update Date

2021-09-14 15:19:01 UTC

HMDB ID

HMDB0028829

Secondary Accession Numbers

HMDB28829

Metabolite Identification

Common Name

Glutamylthreonine

Description

Glutamylthreonine is a dipeptide composed of 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. 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

HMDB0028829
     RDKit          3D
Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9893   -0.7878    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.8797    1.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8473   -0.2308    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.1248   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7212   -0.1781   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.9469   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    2.0429    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9527   -0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9909   -0.3896   -0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.3149    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    1.3169    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.0365    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -0.2496   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -0.9310    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6415   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0932   -2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -0.6362   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -0.8137    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -1.6489    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    0.1460    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.9370    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    0.7392    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9217    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.0863   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.6338   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.0101    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.7767   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.6292    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.3705    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    2.1215   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.6383    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -1.9275    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.4687   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 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  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
 17 33  1  0
M  END

      
  Mrv1652304062013402D          

 17 16  0  0  0  0            999 V2000
 2501.7860 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0720 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9279 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2139 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4998 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7859 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4998 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6419 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3580 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2499.5877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2140 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2498.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7860 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5000 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0720 2501.2366    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
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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>
HMDB0028829

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
JSIQVRIXMINMTA-ZDLURKLDSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.235

> <EXACT_MASS>
248.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.486175261542947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.38

> <JCHEM_LOGP>
-4.670318671611066

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.028472584914113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.198324562286324

> <JCHEM_PKA_STRONGEST_BASIC>
8.44957701937283

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.5476

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028829
     RDKit          3D
Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9893   -0.7878    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.8797    1.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8473   -0.2308    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.1248   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7212   -0.1781   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.9469   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    2.0429    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9527   -0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9909   -0.3896   -0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.3149    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    1.3169    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.0365    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -0.2496   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -0.9310    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6415   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0932   -2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -0.6362   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -0.8137    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -1.6489    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    0.1460    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.9370    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    0.7392    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9217    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.0863   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.6338   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.0101    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.7767   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.6292    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.3705    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    2.1215   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.6383    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -1.9275    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.4687   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 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  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 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    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4670.0014666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4668.6684665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4667.3354666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4665.9984665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4664.6654666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4663.3334665.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4662.0004666.669   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4660.6674665.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4662.0004668.208   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4665.9984664.358   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4667.3354668.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4671.3334665.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4672.6664666.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4671.3334664.358   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4670.0014668.208   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4671.3334668.975   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4668.6684668.975   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   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
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    HMDB0028829
HETATM    1  C1  UNL     1       3.989  -0.788   1.420  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.529  -0.880   1.134  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.847  -0.231   2.189  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.147  -0.125  -0.152  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.721  -0.178  -0.355  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.123   0.947  -0.228  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.407   2.043   0.078  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.593   0.953  -0.423  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.991  -0.390  -0.811  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.355   1.315   0.794  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.830   1.317   0.514  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.388   0.036   0.055  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.572  -0.250  -1.155  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.739  -0.931   0.992  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.927  -0.642  -1.289  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.432  -1.093  -2.361  1.00  0.00           O  
HETATM   17  O6  UNL     1       4.322  -0.636  -1.187  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.179  -0.814   2.532  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.559  -1.649   1.008  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.470   0.146   1.060  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.205  -1.937   1.080  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.060   0.739   2.114  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.496   0.922   0.055  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.288  -1.086  -0.606  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.834   1.634  -1.248  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.133  -1.010   0.005  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.461  -0.777  -1.596  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.173   0.629   1.651  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.118   2.371   1.122  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.080   2.122  -0.238  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.380   1.638   1.454  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.654  -1.928   0.834  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.845  -1.469  -1.486  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   10   25
CONECT    9   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   33
END

HMDB0028829
     RDKit          3D
Glutamylthreonine
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.9893   -0.7878    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.8797    1.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8473   -0.2308    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.1248   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7212   -0.1781   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.9469   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    2.0429    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9527   -0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9909   -0.3896   -0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.3149    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    1.3169    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.0365    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -0.2496   -1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390   -0.9310    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6415   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0932   -2.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -0.6362   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -0.8137    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -1.6489    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    0.1460    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.9370    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    0.7392    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.9217    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -1.0863   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.6338   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.0101    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.7767   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.6292    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.3705    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    2.1215   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.6383    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -1.9275    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.4687   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 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  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 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
E-T	ChEBI
ET	ChEBI
L-Glu-L-THR	ChEBI
e-T Dipeptide	HMDB
ET dipeptide	HMDB
Glu-THR	HMDB
Glutamate threonine dipeptide	HMDB
Glutamate-threonine dipeptide	HMDB
L-Glutamyl-L-threonine	HMDB
Α-glu-THR	HMDB
Α-L-glu-L-THR	HMDB
Α-glutamylthreonine	HMDB
Α-L-glutamyl-L-threonine	HMDB
L-Α-glutamyl-L-threonine	HMDB
N-Α-glutamylthreonine	HMDB
N-Α-L-glutamyl-L-threonine	HMDB
N-L-Α-glutamylthreonine	HMDB
N-L-Α-glutamyl-L-threonine	HMDB
alpha-Glu-THR	HMDB
alpha-L-Glu-L-THR	HMDB
alpha-Glutamylthreonine	HMDB
alpha-L-Glutamyl-L-threonine	HMDB
L-alpha-Glutamyl-L-threonine	HMDB
N-alpha-Glutamylthreonine	HMDB
N-alpha-L-Glutamyl-L-threonine	HMDB
N-L-alpha-Glutamylthreonine	HMDB
N-L-alpha-Glutamyl-L-threonine	HMDB
N-Glutamylthreonine	HMDB
N-L-Glutamyl-L-threonine	HMDB
Glutamyl-threonine	HMDB
Glutamic acid threonine dipeptide	HMDB
Glutamic acid-threonine dipeptide	HMDB
Glutamylthreonine	HMDB

Chemical Formula

C₉H₁₆N₂O₆

Average Molecular Weight

248.235

Monoisotopic Molecular Weight

248.100836243

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6875-80-5

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73510 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028829)

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	-4.66	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	44.7 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	8.45	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	23.49 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]+	158.682	30932474
DeepCCS	[M-H]-	156.307	30932474
DeepCCS	[M-2H]-	189.331	30932474
DeepCCS	[M+Na]+	164.758	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.5	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.22 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9799 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	390.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	509.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	44.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	283.8 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	241.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	828.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	574.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.7 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	724.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	618.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	517.5 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	458.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	3484.9	Standard polar	33892256
Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	2003.7	Standard non polar	33892256
Glutamylthreonine	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	2321.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamylthreonine,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2166.8	Semi standard non polar	33892256
Glutamylthreonine,1TMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O	2171.2	Semi standard non polar	33892256
Glutamylthreonine,1TMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C	2156.5	Semi standard non polar	33892256
Glutamylthreonine,1TMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O	2181.9	Semi standard non polar	33892256
Glutamylthreonine,1TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2124.6	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O	2181.8	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2195.6	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2339.0	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C	2170.9	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O	2227.4	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2171.1	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2181.7	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2212.1	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2106.3	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2215.7	Semi standard non polar	33892256
Glutamylthreonine,2TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2135.9	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2206.7	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2189.4	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2340.1	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2208.3	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2343.4	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2311.6	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2250.0	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2175.5	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2240.3	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2189.9	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2233.6	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2342.5	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2239.9	Semi standard non polar	33892256
Glutamylthreonine,3TMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2153.6	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.0	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2273.5	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2328.1	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2394.0	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2348.5	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2371.8	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2209.6	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2246.0	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2253.3	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2306.0	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2361.7	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2356.8	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2253.0	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2295.6	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2361.4	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2342.2	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2369.4	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2380.1	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2220.8	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2300.0	Standard non polar	33892256
Glutamylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2354.3	Semi standard non polar	33892256
Glutamylthreonine,4TMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2351.1	Standard non polar	33892256
Glutamylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2278.5	Semi standard non polar	33892256
Glutamylthreonine,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2343.0	Standard non polar	33892256
Glutamylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2369.9	Semi standard non polar	33892256
Glutamylthreonine,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.1	Standard non polar	33892256
Glutamylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2392.1	Semi standard non polar	33892256
Glutamylthreonine,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2424.9	Standard non polar	33892256
Glutamylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2401.0	Semi standard non polar	33892256
Glutamylthreonine,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2414.0	Standard non polar	33892256
Glutamylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2380.2	Semi standard non polar	33892256
Glutamylthreonine,5TMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2419.0	Standard non polar	33892256
Glutamylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2451.1	Semi standard non polar	33892256
Glutamylthreonine,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2460.5	Standard non polar	33892256
Glutamylthreonine,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2401.8	Semi standard non polar	33892256
Glutamylthreonine,1TBDMS,isomer #2	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2419.7	Semi standard non polar	33892256
Glutamylthreonine,1TBDMS,isomer #3	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2397.2	Semi standard non polar	33892256
Glutamylthreonine,1TBDMS,isomer #4	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2433.7	Semi standard non polar	33892256
Glutamylthreonine,1TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2393.3	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2641.6	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.6	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2772.0	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2616.4	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2658.3	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2637.6	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #5	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2631.7	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #6	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2665.1	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #7	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2607.5	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2649.7	Semi standard non polar	33892256
Glutamylthreonine,2TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2609.7	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2870.3	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.4	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #11	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=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	3049.7	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #12	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2887.3	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #13	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=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	3014.6	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #14	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.9	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2903.9	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2860.7	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2893.6	Semi standard non polar	33892256
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)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2851.2	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.3	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3023.0	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #8	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2890.4	Semi standard non polar	33892256
Glutamylthreonine,3TBDMS,isomer #9	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.3	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3112.6	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2961.8	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3242.6	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #10	C[C@@H](O)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3060.3	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.5	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #11	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3040.7	Standard non polar	33892256
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)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.2	Semi standard non polar	33892256
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)[C@@H](N)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2971.8	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.6	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2982.9	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3290.1	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3022.7	Standard non polar	33892256
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)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3118.7	Semi standard non polar	33892256
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)[C@H](CCC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.1	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3265.7	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3001.5	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.1	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3030.6	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.0	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #8	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.9	Standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=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	3276.7	Semi standard non polar	33892256
Glutamylthreonine,4TBDMS,isomer #9	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=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	3030.2	Standard non polar	33892256
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)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.3	Semi standard non polar	33892256
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)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.9	Standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3484.3	Semi standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)[C@H](CCC(=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	3196.0	Standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3489.2	Semi standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=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	3229.1	Standard non polar	33892256
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)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.9	Semi standard non polar	33892256
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)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.2	Standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=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	3444.3	Semi standard non polar	33892256
Glutamylthreonine,5TBDMS,isomer #5	C[C@@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=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	3243.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylthreonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - Glutamylthreonine 10V, Positive-QTOF	splash10-01q9-0290000000-3b7c8ab9280251d8c44d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 20V, Positive-QTOF	splash10-0udr-4950000000-b7b3d51e628e8893f44e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 40V, Positive-QTOF	splash10-0a4i-9300000000-1df8efaddaa839bf52de	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 10V, Negative-QTOF	splash10-0ufs-0390000000-0f37d08a8875571d2912	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 20V, Negative-QTOF	splash10-0ug0-1940000000-8d7ede3f17ec4853581d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 40V, Negative-QTOF	splash10-0l90-7900000000-526fade5d1125de2e22d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 10V, Positive-QTOF	splash10-0ff0-0940000000-9a7feb236e6ccad76f08	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 20V, Positive-QTOF	splash10-0ue9-5900000000-b9d67aed29f1b7016214	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 40V, Positive-QTOF	splash10-0a4r-9200000000-44a691d654e6a7ec62d2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 10V, Negative-QTOF	splash10-0002-0290000000-195f57ee918a5d8910e2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 20V, Negative-QTOF	splash10-004i-2910000000-fa732228f532e3555d8c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylthreonine 40V, Negative-QTOF	splash10-0006-9400000000-6cf3ae7fc5ea1ddb9490	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111871

KNApSAcK ID

Not Available

Chemspider ID

5365660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6998031

PDB ID

Not Available

ChEBI ID

73510

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

Devriendt K, Matthijs G, Van Damme B, Van Caesbroeck D, Eccles M, Vanrenterghem Y, Fryns JP, Leys A: Missense mutation and hexanucleotide duplication in the PAX2 gene in two unrelated families with renal-coloboma syndrome (MIM 120330). Hum Genet. 1998 Aug;103(2):149-53. [PubMed:9760197 ]

Showing metabocard for Glutamylthreonine (HMDB0028829)

MOL for HMDB0028829 (Glutamylthreonine)

3D MOL for HMDB0028829 (Glutamylthreonine)

3D SDF for HMDB0028829 (Glutamylthreonine)

3D-SDF for HMDB0028829 (Glutamylthreonine)

PDB for HMDB0028829 (Glutamylthreonine)

3D PDB for HMDB0028829 (Glutamylthreonine)

SMILES for HMDB0028829 (Glutamylthreonine)

INCHI for HMDB0028829 (Glutamylthreonine)

Structure for HMDB0028829 (Glutamylthreonine)

3D Structure for HMDB0028829 (Glutamylthreonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra