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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:51 UTC

Update Date

2021-09-14 15:45:17 UTC

HMDB ID

HMDB0029141

Secondary Accession Numbers

HMDB29141

Metabolite Identification

Common Name

Valyl-Gamma-glutamate

Description

Valyl-Gamma-glutamate is a dipeptide composed of valine and gamma-glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029141
     RDKit          3D
Valyl-Gamma-glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.6474   -1.2453    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.1979   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.2186   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    1.0195    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.6696    1.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.7169    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.0554    1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.0709   -0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.1781   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.1858    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.8500   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.9977   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.2742    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    1.1333   -1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.1146    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.3098   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -0.9372    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -1.9982    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -0.8101    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.7558    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.6723   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -0.4977   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    0.1552    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    1.2464   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.7276   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.9300    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.3676    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.2453   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.2590   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.8369   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -1.6513    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.5147   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.8111    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.9472   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.5920   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.6689    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
M  END

  Mrv1652304062014272D          

 17 16  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029141

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)

> <INCHI_KEY>
RNVIUPLZMWAIQD-UHFFFAOYSA-N

> <FORMULA>
C10H19N3O4

> <MOLECULAR_WEIGHT>
245.2756

> <EXACT_MASS>
245.137556111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05463299626996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-3-methylbutanoyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.5216854203898076

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.622667489970704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8451507695656844

> <JCHEM_PKA_STRONGEST_BASIC>
9.410444757007491

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
59.525

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-amino-3-methylbutanoyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029141
     RDKit          3D
Valyl-Gamma-glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.6474   -1.2453    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.1979   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.2186   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    1.0195    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.6696    1.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.7169    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.0554    1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.0709   -0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.1781   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.1858    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.8500   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.9977   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.2742    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    1.1333   -1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.1146    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.3098   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -0.9372    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -1.9982    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -0.8101    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.7558    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.6723   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -0.4977   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    0.1552    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    1.2464   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.7276   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.9300    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.3676    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.2453   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.2590   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.8369   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -1.6513    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.5147   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.8111    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.9472   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.5920   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.6689    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  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  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.241   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029141
HETATM    1  C1  UNL     1      -3.647  -1.245   0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.504  -0.198  -0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.902   0.219  -0.799  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.759   1.019   0.097  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.388   1.670   1.189  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.354   0.717   0.441  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.939   1.055   1.578  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.458   0.071  -0.436  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.873  -0.178  -0.019  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.217   0.186   1.125  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.865  -0.850  -0.885  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.223  -0.998  -0.315  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.934   0.274   0.032  1.00  0.00           C  
HETATM   14  N3  UNL     1       4.115   1.133  -1.123  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.280  -0.115   0.532  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.302   0.310  -0.054  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.463  -0.937   1.632  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.389  -1.998   0.300  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.133  -0.810   1.591  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.699  -1.756   0.915  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.009  -0.672  -1.262  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.288  -0.498  -1.583  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.540   0.155   0.089  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.921   1.246  -1.219  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.720   1.728  -0.777  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.787   1.930   1.974  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.339   1.368   1.418  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.716  -0.245  -1.399  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.964  -0.259  -1.837  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.496  -1.837  -1.185  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.269  -1.651   0.585  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.843  -1.515  -1.105  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.412   0.811   0.855  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.698   1.947  -0.815  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.586   0.592  -1.859  1.00  0.00           H  
HETATM   36  H19 UNL     1       5.952  -0.669   2.458  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5    6   25
CONECT    5   26   27
CONECT    6    7    7    8
CONECT    8    9   28
CONECT    9   10   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   15   33
CONECT   14   34   35
CONECT   15   16   16   17
CONECT   17   36
END

HMDB0029141
     RDKit          3D
Valyl-Gamma-glutamate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.6474   -1.2453    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.1979   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.2186   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    1.0195    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.6696    1.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    0.7169    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.0554    1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.0709   -0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.1781   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.1858    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.8500   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.9977   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    0.2742    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    1.1333   -1.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.1146    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.3098   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -0.9372    1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -1.9982    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -0.8101    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.7558    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -0.6723   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -0.4977   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    0.1552    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    1.2464   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    1.7276   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873    1.9300    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    1.3676    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.2453   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.2590   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.8369   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -1.6513    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -1.5147   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    0.8111    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.9472   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.5920   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.6689    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 17 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Valyl-g-glutamate	Generator
Valyl-g-glutamic acid	Generator
Valyl-gamma-glutamic acid	Generator
Valyl-γ-glutamate	Generator
Valyl-γ-glutamic acid	Generator
L-Valyl-L-gamma-glutamate	HMDB
V-GE dipeptide	HMDB
Val-gglu	HMDB
Valine gamma-glutamate dipeptide	HMDB
Valine-gamma-glutamate dipeptide	HMDB
Valylgamma-glutamate	HMDB
VGE dipeptide	HMDB
2-Amino-4-[(2-amino-3-methylbutanoyl)-C-hydroxycarbonimidoyl]butanoate	HMDB

Chemical Formula

C₁₀H₁₉N₃O₄

Average Molecular Weight

245.2756

Monoisotopic Molecular Weight

245.137556111

IUPAC Name

2-amino-4-[(2-amino-3-methylbutanoyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-amino-3-methylbutanoyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-7(14)4-3-6(11)10(16)17/h5-6,8H,3-4,11-12H2,1-2H3,(H,16,17)(H,13,14,15)

InChI Key

RNVIUPLZMWAIQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0029141)

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	-3.62	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.33 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.52 m³·mol⁻¹	ChemAxon
Polarizability	25.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.939	31661259
DarkChem	[M-H]-	152.949	31661259
DeepCCS	[M+H]+	155.607	30932474
DeepCCS	[M-H]-	153.249	30932474
DeepCCS	[M-2H]-	186.787	30932474
DeepCCS	[M+Na]+	161.825	30932474
AllCCS	[M+H]+	155.2	32859911
AllCCS	[M+H-H2O]+	152.1	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	157.3	32859911
AllCCS	[M+HCOO]-	158.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valyl-Gamma-glutamate	CC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	2966.5	Standard polar	33892256
Valyl-Gamma-glutamate	CC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	1915.1	Standard non polar	33892256
Valyl-Gamma-glutamate	CC(C)C(N)C(=O)NC(=O)CCC(N)C(O)=O	2220.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valyl-Gamma-glutamate,1TMS,isomer #1	CC(C)C(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2187.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2222.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TMS,isomer #3	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2251.3	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2163.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2248.0	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2235.2	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #2	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2251.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #2	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2167.0	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #3	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2116.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #3	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2206.4	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2302.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O	2215.8	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #5	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2360.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #5	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2279.2	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2238.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2214.6	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #7	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2222.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #7	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2219.2	Standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #8	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2410.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TMS,isomer #8	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2236.6	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2310.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.9	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #10	CC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2336.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #10	CC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2372.3	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2378.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2361.9	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2180.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2277.3	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2163.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2304.0	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #5	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2408.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #5	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2288.4	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #6	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2442.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #6	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2331.6	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #7	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2281.0	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #7	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2269.1	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2455.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2335.0	Standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #9	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2330.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TMS,isomer #9	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2354.2	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #1	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2418.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #1	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2385.8	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2217.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #2	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2318.8	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2430.0	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2342.8	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2332.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2421.0	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #5	CC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2330.7	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #5	CC(C)C(N)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2433.2	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #6	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2394.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #6	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2395.1	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #7	CC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2585.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #7	CC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2457.6	Standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2368.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TMS,isomer #8	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2403.4	Standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2356.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2455.8	Standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2569.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2479.6	Standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2358.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2426.1	Standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2578.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2539.3	Standard non polar	33892256
Valyl-Gamma-glutamate,6TMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2609.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,6TMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2569.9	Standard non polar	33892256
Valyl-Gamma-glutamate,1TBDMS,isomer #1	CC(C)C(N)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2438.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TBDMS,isomer #2	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2471.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TBDMS,isomer #3	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2503.7	Semi standard non polar	33892256
Valyl-Gamma-glutamate,1TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2384.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2690.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2631.8	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #2	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2717.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #2	CC(C)C(N)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2574.3	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #3	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2556.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #3	CC(C)C(N)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2624.5	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #4	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2752.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #4	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2598.3	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C)C(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.2	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2649.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2615.4	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #7	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2659.7	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #7	CC(C)C(N)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2624.7	Standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #8	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,2TBDMS,isomer #8	CC(C)C(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2609.2	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2956.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2781.2	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #10	CC(C)C(N)C(=O)N(C(=O)CCC(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	2974.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #10	CC(C)C(N)C(=O)N(C(=O)CCC(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	2885.1	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(N)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	3028.3	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(N)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	2855.7	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.7	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2824.5	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(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	2812.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(=O)CCC(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	2857.5	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #5	CC(C)C(N)C(=O)NC(=O)CCC(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	3062.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #5	CC(C)C(N)C(=O)NC(=O)CCC(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	2860.7	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.8	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2833.2	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #7	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2916.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #7	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2795.9	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #8	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #8	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.9	Standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C)C(C(=O)N(C(=O)CCC(N)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	2977.6	Semi standard non polar	33892256
Valyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C)C(C(=O)N(C(=O)CCC(N)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	2877.1	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.3	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C)C(C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.6	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #2	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	3045.4	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #2	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	2997.7	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(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	3302.9	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(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	3015.7	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3147.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.3	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #5	CC(C)C(N)C(=O)N(C(=O)CCC(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	3161.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #5	CC(C)C(N)C(=O)N(C(=O)CCC(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	3115.2	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.3	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.2	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.1	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C)C(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.5	Standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #8	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	3223.5	Semi standard non polar	33892256
Valyl-Gamma-glutamate,4TBDMS,isomer #8	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	3038.7	Standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C)C(C(=O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.4	Standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3610.0	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C)C(C(=O)NC(=O)CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.8	Standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	3388.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(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	3258.0	Standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.2	Semi standard non polar	33892256
Valyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C)C(C(=O)N(C(=O)CCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valyl-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9510000000-9c2e626219e640b3d431	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valyl-Gamma-glutamate GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-9320000000-0d9d53fb37351bf7edd5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valyl-Gamma-glutamate 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 - Valyl-Gamma-glutamate 10V, Positive-QTOF	splash10-0umi-5980000000-d034065bfe3d285390b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 20V, Positive-QTOF	splash10-0kmi-9710000000-f96b226ef59de5c50c39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0a4i-9100000000-5e362385a0269c960d2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 10V, Negative-QTOF	splash10-0006-0190000000-3aeb1b281321d7a959a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 20V, Negative-QTOF	splash10-00ov-3950000000-a2fae5b55a481ab74bd2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 40V, Negative-QTOF	splash10-006y-9200000000-db75d0719a6d8e3f5b11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 10V, Negative-QTOF	splash10-004l-0290000000-15ec5995ba61324b1e1a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 20V, Negative-QTOF	splash10-02vm-4900000000-d41f36dd44a72117476c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 40V, Negative-QTOF	splash10-0006-9100000000-830eeed6bf6f48561d95	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 10V, Positive-QTOF	splash10-0002-0390000000-d68bdc0ebbedf3218d8b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 20V, Positive-QTOF	splash10-0fha-5980000000-5ae8f5258a3fa0f8e78e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0a59-9100000000-26663b06f61cd20b6c9e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112142

KNApSAcK ID

Not Available

Chemspider ID

35032831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Valyl-Gamma-glutamate (HMDB0029141)

MOL for HMDB0029141 (Valyl-Gamma-glutamate)

3D MOL for HMDB0029141 (Valyl-Gamma-glutamate)

3D SDF for HMDB0029141 (Valyl-Gamma-glutamate)

3D-SDF for HMDB0029141 (Valyl-Gamma-glutamate)

PDB for HMDB0029141 (Valyl-Gamma-glutamate)

3D PDB for HMDB0029141 (Valyl-Gamma-glutamate)

SMILES for HMDB0029141 (Valyl-Gamma-glutamate)

INCHI for HMDB0029141 (Valyl-Gamma-glutamate)

Structure for HMDB0029141 (Valyl-Gamma-glutamate)

3D Structure for HMDB0029141 (Valyl-Gamma-glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra