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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:51:24 UTC

Update Date

2021-09-26 23:02:23 UTC

HMDB ID

HMDB0250751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-gamma-Glutamyl-D-glutamic acid

Description

gamma-GLU-GLU, also known as g-glu-glu, 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. gamma-GLU-GLU is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). D-gamma-glutamyl-d-glutamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-gamma-Glutamyl-D-glutamic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0250751
     RDKit          3D
D-gamma-Glutamyl-D-glutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.5324   -2.6384   -3.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.7603   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.3628   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.6914   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6849   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.0050   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.4331   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.4479    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.5453    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.5207    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.3699    3.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.8885    3.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.6035    3.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.8318    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.7057    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    3.2634    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.1506   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5292    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -3.2340   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.4915   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -3.6465   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -1.9260   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2234   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.2019   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.6014   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.7099   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.0004    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.0058   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.7802    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.5194    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    1.5025    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.1379    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.7460    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    4.0290    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -3.5943    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END

  Mrv1533004241500352D          

 19 18  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
    5.6645    3.2704    0.0000 C   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
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 O   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250751

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
OWQDWQKWSLFFFR-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O7

> <MOLECULAR_WEIGHT>
276.245

> <EXACT_MASS>
276.095750863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.657981022281867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-amino-4-carboxybutanamido)pentanedioic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-4.229702790199922

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4970992953949938

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9275847548165221

> <JCHEM_PKA_STRONGEST_BASIC>
9.31207518878102

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
59.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-amino-4-carboxybutanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250751
     RDKit          3D
D-gamma-Glutamyl-D-glutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.5324   -2.6384   -3.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.7603   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.3628   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.6914   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6849   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.0050   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.4331   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.4479    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.5453    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.5207    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.3699    3.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.8885    3.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.6035    3.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.8318    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.7057    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    3.2634    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.1506   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5292    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -3.2340   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.4915   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -3.6465   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -1.9260   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2234   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.2019   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.6014   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.7099   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.0004    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.0058   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.7802    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.5194    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    1.5025    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.1379    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.7460    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    4.0290    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -3.5943    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.573   5.335   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.906   7.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.907   3.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.574   3.025   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.241   3.025   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0250751
HETATM    1  N1  UNL     1      -2.532  -2.638  -3.182  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.143  -1.760  -2.089  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.387  -0.363  -2.522  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.038   0.691  -1.496  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.613   0.685  -1.120  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.193  -0.005  -1.788  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.148   1.433  -0.031  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.266   1.448   0.370  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.451   0.545   1.568  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.892   0.521   1.979  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.039  -0.370   3.169  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.027  -0.889   3.655  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.280  -0.603   3.707  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.601   2.832   0.701  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.668   3.706   0.691  1.00  0.00           O  
HETATM   16  O5  UNL     1       2.885   3.263   1.028  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.822  -2.151  -0.828  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.635  -1.529   0.242  1.00  0.00           O  
HETATM   19  O7  UNL     1      -3.678  -3.234  -0.859  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.946  -2.491  -4.035  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.318  -3.646  -2.888  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.050  -1.926  -1.932  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.463  -0.223  -2.773  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.808  -0.202  -3.467  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.699   0.601  -0.613  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.317   1.710  -1.920  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.795   2.000   0.525  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.844   1.006  -0.443  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.808   0.780   2.424  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.193  -0.519   1.290  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.310   1.502   2.238  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.551   0.138   1.136  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.145  -0.746   3.219  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.289   4.029   0.502  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.050  -3.594   0.010  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   17   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9   14   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
CONECT   14   15   15   16
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0250751
     RDKit          3D
D-gamma-Glutamyl-D-glutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.5324   -2.6384   -3.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.7603   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.3628   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.6914   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.6849   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.0050   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.4331   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.4479    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.5453    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.5207    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.3699    3.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.8885    3.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.6035    3.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.8318    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.7057    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    3.2634    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.1506   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -1.5292    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -3.2340   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.4915   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -3.6465   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -1.9260   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.2234   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.2019   -3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    0.6014   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.7099   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    2.0004    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.0058   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    0.7802    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.5194    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    1.5025    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.1379    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.7460    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    4.0290    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -3.5943    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-GLU-glu	Generator
Γ-glu-glu	Generator

Chemical Formula

C₁₀H₁₆N₂O₇

Average Molecular Weight

276.245

Monoisotopic Molecular Weight

276.095750863

IUPAC Name

2-(4-amino-4-carboxybutanamido)pentanedioic acid

Traditional Name

2-(4-amino-4-carboxybutanamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)

InChI Key

OWQDWQKWSLFFFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	59.38 m³·mol⁻¹	ChemAxon
Polarizability	25.66 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]+	158.425	30932474
DeepCCS	[M-H]-	156.067	30932474
DeepCCS	[M-2H]-	188.953	30932474
DeepCCS	[M+Na]+	164.518	30932474
AllCCS	[M+H]+	159.1	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	161.9	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	159.5	32859911
AllCCS	[M+Na-2H]-	159.8	32859911
AllCCS	[M+HCOO]-	160.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-gamma-Glutamyl-D-glutamic acid	NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	3586.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid	NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	2014.1	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid	NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	2802.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.7	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2512.6	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2978.2	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2738.6	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2627.9	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3273.1	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2722.1	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2629.0	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3268.6	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2495.7	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2490.8	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3550.0	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2711.1	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2591.4	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3228.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2535.0	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.0	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3138.6	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2732.4	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2597.7	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3170.9	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2556.3	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2536.4	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3167.4	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2710.9	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2671.1	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3324.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2723.8	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2570.4	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3139.2	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2550.4	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2536.3	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3084.4	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2649.6	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2601.5	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2840.3	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2501.0	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2577.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2786.3	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)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	2688.1	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)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	2662.7	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)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	2989.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2688.2	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.4	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2974.7	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)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	2714.2	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)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	2634.3	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)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	2941.7	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2670.7	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2674.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2731.1	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3382.7	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3202.0	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3588.6	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3239.7	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3468.8	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3585.5	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.8	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3462.3	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.9	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3206.5	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3630.1	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O	3578.1	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O	3268.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O	3421.7	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3397.7	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3215.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3400.6	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3572.0	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3239.9	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3379.6	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3413.5	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3213.1	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3419.2	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3589.8	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3258.6	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3496.3	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3577.5	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3225.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3367.7	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3400.5	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3193.5	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3373.8	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3746.1	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3416.3	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3263.0	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3549.2	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3379.2	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3274.1	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3775.2	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3436.9	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)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	3340.6	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3767.5	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3434.0	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)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	3332.5	Standard polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3775.9	Semi standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3422.5	Standard non polar	33892256
D-gamma-Glutamyl-D-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3319.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8980000000-c8c0b54fc15030f5841c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-gamma-Glutamyl-D-glutamic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	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 - D-gamma-Glutamyl-D-glutamic acid 10V, Positive-QTOF	splash10-001j-1930000000-ee6ad392744bfd67a809	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-gamma-Glutamyl-D-glutamic acid 20V, Positive-QTOF	splash10-001i-9400000000-217d087b871c25c7923a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-gamma-Glutamyl-D-glutamic acid 40V, Positive-QTOF	splash10-001i-9200000000-3bc2da25a838b394fa08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-gamma-Glutamyl-D-glutamic acid 10V, Negative-QTOF	splash10-0a6r-0390000000-08973a14263b8e83faf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-gamma-Glutamyl-D-glutamic acid 20V, Negative-QTOF	splash10-0f9t-0930000000-c59c51838d5d081582c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-gamma-Glutamyl-D-glutamic acid 40V, Negative-QTOF	splash10-0udm-6900000000-ba02e8ecf2007c67a4f7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

558343

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for D-gamma-Glutamyl-D-glutamic acid (HMDB0250751)

MOL for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

3D MOL for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

3D SDF for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

3D-SDF for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

PDB for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

3D PDB for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

SMILES for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

INCHI for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

Structure for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

3D Structure for HMDB0250751 (D-gamma-Glutamyl-D-glutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra