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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:37 UTC

Update Date

2021-09-14 15:36:53 UTC

HMDB ID

HMDB0028818

Secondary Accession Numbers

HMDB28818

Metabolite Identification

Common Name

Glutamylglutamic acid

Description

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

Structure

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

HMDB0028818
     RDKit          3D
Glutamylglutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.0493   -0.3617   -2.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.7566   -1.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8219    0.4025    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.8497    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1865    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.4900    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.2900    2.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0944   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.0734   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.4047   -1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.7874   -0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6928   -0.3293   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.0526    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1775    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.0290    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.6493    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.3300   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4060   -3.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7574   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.1720   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0530   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6018   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.2270    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    0.1871   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.7223    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6761    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.5407    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3805   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.6453   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.1148   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -1.0738   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -1.8511    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6044    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.1004    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    2.7436   -1.7474 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END


  Mrv1652304062013392D          

 19 18  0  0  0  0            999 V2000
 2500.7113 2501.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.7113 2500.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4340 2499.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1464 2500.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4340 2498.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7196 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0051 2498.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5762 2498.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2497.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1464 2498.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9969 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8535 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1402 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028818

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
KOSRFJWDECSPRO-WDSKDSINSA-N

> <FORMULA>
C10H16N2O7

> <MOLECULAR_WEIGHT>
276.245

> <EXACT_MASS>
276.095750863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.55677303788342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-4.373292476661986

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.771321052226522

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.060765033789171

> <JCHEM_PKA_STRONGEST_BASIC>
8.449773567058353

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
59.37550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Glu-Glu

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028818
     RDKit          3D
Glutamylglutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.0493   -0.3617   -2.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.7566   -1.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8219    0.4025    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.8497    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1865    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.4900    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.2900    2.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0944   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.0734   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.4047   -1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.7874   -0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6928   -0.3293   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.0526    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1775    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.0290    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.6493    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.3300   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4060   -3.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7574   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.1720   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0530   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6018   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.2270    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    0.1871   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.7223    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6761    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.5407    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3805   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.6453   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.1148   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -1.0738   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -1.8511    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6044    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.1004    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    2.7436   -1.7474 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4667.9944668.581   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4667.9944667.041   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4669.3434666.296   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4670.6734667.064   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4669.3434664.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4668.0104663.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4666.6764664.756   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4665.3434663.984   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4664.0094664.756   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4665.3434662.444   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0    4670.6734663.984   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    4666.6614669.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4665.3274668.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4663.9944669.349   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4662.6604668.581   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4663.9944670.889   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    4669.3284669.349   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    4670.6624668.581   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    4669.3284670.889   0.000  0.00  0.00           O+0
CONECT    1    2   12   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    1   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0028818
HETATM    1  N1  UNL     1      -2.049  -0.362  -2.113  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.989   0.757  -1.191  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.822   0.402   0.018  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.292  -0.850   0.703  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.119  -1.186   1.889  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.108  -0.490   2.225  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.797  -2.290   2.643  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.595   1.094  -0.822  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.471   2.073  -0.009  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.535   0.405  -1.315  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.844   0.787  -0.915  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.693  -0.329  -0.400  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.184  -1.053   0.791  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.024  -0.177   1.977  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.328   1.029   1.934  1.00  0.00           O  
HETATM   16  O5  UNL     1       1.532  -0.649   3.189  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.559   1.330  -2.119  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.039   1.406  -3.251  1.00  0.00           O  
HETATM   19  O7  UNL     1       3.857   1.757  -1.930  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.479  -1.172  -1.797  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.815  -0.053  -3.083  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.506   1.602  -1.694  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.810   1.227   0.741  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.869   0.187  -0.271  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.303  -1.722   0.036  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.245  -0.676   1.053  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.312  -2.541   3.480  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.393  -0.381  -1.970  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.804   1.645  -0.213  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.698   0.115  -0.138  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.924  -1.074  -1.192  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.909  -1.851   1.111  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.240  -1.604   0.591  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.924  -0.100   3.790  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.094   2.744  -1.747  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    8   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6    7
CONECT    7   27
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   17   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   15   16
CONECT   16   34
CONECT   17   18   18   19
CONECT   19   35
END

HMDB0028818
     RDKit          3D
Glutamylglutamic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.0493   -0.3617   -2.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    0.7566   -1.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8219    0.4025    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -0.8497    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.1865    1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -0.4900    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.2900    2.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0944   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.0734   -0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.4047   -1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.7874   -0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6928   -0.3293   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -1.0526    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.1775    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.0290    1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -0.6493    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.3300   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    1.4060   -3.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7574   -1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.1720   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.0530   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.6018   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    1.2270    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    0.1871   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.7223    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.6761    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -2.5407    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3805   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.6453   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.1148   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -1.0738   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -1.8511    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6044    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.1004    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    2.7436   -1.7474 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
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  6
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-Glu-glu-OH	ChEBI
H-L-Glu-L-glu-OH	ChEBI
L-Glu-L-glu	ChEBI
L-alpha-Glutamyl-L-glutamic acid	Kegg
Glu-glu	Kegg
L-a-Glutamyl-L-glutamate	Generator
L-a-Glutamyl-L-glutamic acid	Generator
L-alpha-Glutamyl-L-glutamate	Generator
L-Α-glutamyl-L-glutamate	Generator
L-Α-glutamyl-L-glutamic acid	Generator
Glutamylglutamate	Generator
E-E	HMDB
EE	HMDB
Glutamyl-glutamate	HMDB
Dipotassium glutamyl-glutamate	HMDB
Α-glu-glu	HMDB
Α-L-glu-L-glu	HMDB
Α-glutamylglutamic acid	HMDB
Α-glutamylglutamate	HMDB
Α-L-glutamyl-L-glutamic acid	HMDB
Α-L-glutamyl-L-glutamate	HMDB
N-Α-glutamylglutamic acid	HMDB
N-Α-glutamylglutamate	HMDB
N-Α-L-glutamyl-L-glutamic acid	HMDB
N-Α-L-glutamyl-L-glutamate	HMDB
N-L-Α-glutamylglutamic acid	HMDB
N-L-Α-glutamylglutamate	HMDB
N-L-Α-glutamyl-L-glutamic acid	HMDB
N-L-Α-glutamyl-L-glutamate	HMDB
alpha-Glu-glu	HMDB
alpha-L-Glu-L-glu	HMDB
alpha-Glutamylglutamic acid	HMDB
alpha-Glutamylglutamate	HMDB
alpha-L-Glutamyl-L-glutamic acid	HMDB
alpha-L-Glutamyl-L-glutamate	HMDB
N-alpha-Glutamylglutamic acid	HMDB
N-alpha-Glutamylglutamate	HMDB
N-alpha-L-Glutamyl-L-glutamic acid	HMDB
N-alpha-L-Glutamyl-L-glutamate	HMDB
N-L-alpha-Glutamylglutamic acid	HMDB
N-L-alpha-Glutamylglutamate	HMDB
N-L-alpha-Glutamyl-L-glutamic acid	HMDB
N-L-alpha-Glutamyl-L-glutamate	HMDB
NSC 335983	HMDB
L-Glutamyl-L-glutamic acid	HMDB
L-Glutamyl-L-glutamate	HMDB
N-Glutamylglutamic acid	HMDB
N-Glutamylglutamate	HMDB
N-L-Glutamyl-L-glutamic acid	HMDB
N-L-Glutamyl-L-glutamate	HMDB
Glutamyl-glutamic acid	HMDB
Glutamic acid glutamic acid dipeptide	HMDB
Glutamic acid glutamate dipeptide	HMDB
Glutamate glutamic acid dipeptide	HMDB
Glutamate glutamate dipeptide	HMDB
Glutamic acid-glutamic acid dipeptide	HMDB
Glutamic acid-glutamate dipeptide	HMDB
Glutamate-glutamic acid dipeptide	HMDB
Glutamate-glutamate dipeptide	HMDB
e-e Dipeptide	HMDB
EE dipeptide	HMDB
Glutamylglutamic acid	HMDB

Chemical Formula

C₁₀H₁₆N₂O₇

Average Molecular Weight

276.245

Monoisotopic Molecular Weight

276.095750863

IUPAC Name

(2S)-2-[(2S)-2-amino-4-carboxybutanamido]pentanedioic acid

Traditional Name

Glu-Glu

CAS Registry Number

3929-61-1

SMILES

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

InChI Identifier

InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

InChI Key

KOSRFJWDECSPRO-WDSKDSINSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:5390 )

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.37	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	68.7 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	8.45	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	25.56 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]+	162.916	30932474
DeepCCS	[M-H]-	160.558	30932474
DeepCCS	[M-2H]-	193.444	30932474
DeepCCS	[M+Na]+	169.009	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
Glutamylglutamic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3686.9	Standard polar	33892256
Glutamylglutamic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2006.0	Standard non polar	33892256
Glutamylglutamic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2638.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamylglutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2438.1	Semi standard non polar	33892256
Glutamylglutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2452.2	Semi standard non polar	33892256
Glutamylglutamic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O	2420.3	Semi standard non polar	33892256
Glutamylglutamic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2486.0	Semi standard non polar	33892256
Glutamylglutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CCC(=O)O)C(=O)O	2456.3	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2456.3	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2648.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2506.0	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2436.0	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2496.3	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2429.0	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C	2439.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2502.3	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2435.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2492.2	Semi standard non polar	33892256
Glutamylglutamic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2449.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2461.4	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2635.2	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2492.9	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2624.2	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2498.5	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2634.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2510.2	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2433.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2510.2	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2445.3	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2629.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2484.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2509.7	Semi standard non polar	33892256
Glutamylglutamic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2442.5	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2518.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2504.8	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2633.4	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2629.4	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.0	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2596.1	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2430.2	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2446.2	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2651.2	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2600.2	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2483.2	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2543.8	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2655.1	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2577.1	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2501.3	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2517.4	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2635.5	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.5	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2651.5	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2573.9	Standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2495.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2519.5	Standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2593.4	Semi standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.5	Standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2472.6	Semi standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2552.9	Standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2636.0	Semi standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2643.7	Standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2661.0	Semi standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2619.9	Standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2648.6	Semi standard non polar	33892256
Glutamylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2620.2	Standard non polar	33892256
Glutamylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2663.3	Semi standard non polar	33892256
Glutamylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2655.7	Standard non polar	33892256
Glutamylglutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2703.8	Semi standard non polar	33892256
Glutamylglutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2720.6	Semi standard non polar	33892256
Glutamylglutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O	2701.4	Semi standard non polar	33892256
Glutamylglutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2740.7	Semi standard non polar	33892256
Glutamylglutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CCC(=O)O)C(=O)O	2699.0	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2923.3	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3084.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2962.5	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2901.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2958.0	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2900.9	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2896.7	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2965.8	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2906.8	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2950.8	Semi standard non polar	33892256
Glutamylglutamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2902.6	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3130.3	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3307.7	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3187.2	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3278.4	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.0	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3273.9	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3173.7	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3137.0	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3158.8	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.5	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.9	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3178.1	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3156.1	Semi standard non polar	33892256
Glutamylglutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	3112.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3355.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3170.1	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.1	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.3	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.0	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.9	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](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	3320.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](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	3143.9	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3552.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3244.9	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3383.9	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3185.8	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](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	3531.6	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](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	3211.4	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.4	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3163.5	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](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	3525.8	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](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	3234.1	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3520.6	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3211.1	Standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](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	3371.8	Semi standard non polar	33892256
Glutamylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](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	3163.9	Standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3743.3	Semi standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3384.4	Standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3544.6	Semi standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](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	3335.1	Standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3747.5	Semi standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3413.7	Standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3737.9	Semi standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.2	Standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.4	Semi standard non polar	33892256
Glutamylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylglutamic acid GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylglutamic acid GC-MS ("Glutamylglutamic acid,3TMS,#14" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 10V, Positive-QTOF	splash10-0a4l-0290000000-76b789646173b61ed4fa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 20V, Positive-QTOF	splash10-0f8i-4970000000-9cbad1bd6a593035540e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 40V, Positive-QTOF	splash10-0pb9-9300000000-c460156bc684004a5950	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 10V, Negative-QTOF	splash10-056r-0190000000-9e3e25b27b6eaae65830	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 20V, Negative-QTOF	splash10-06wa-0690000000-09030e2b5ebbd40e2268	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 40V, Negative-QTOF	splash10-0fba-4910000000-db01f4f48d03bf0d4e22	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 10V, Positive-QTOF	splash10-0f8a-0920000000-4dbb3cdf72ae961079ed	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 20V, Positive-QTOF	splash10-0ue9-3900000000-773fed8aba0fea7bc9cc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 40V, Positive-QTOF	splash10-0pbi-9400000000-624328f5413180d57a67	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 10V, Negative-QTOF	splash10-056r-0290000000-6690f6055df71580c04e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 20V, Negative-QTOF	splash10-0fba-0910000000-d126ee750486e2c9abba	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylglutamic acid 40V, Negative-QTOF	splash10-0udi-4900000000-4210137e804fe4f7a7a8	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

FDB111863

KNApSAcK ID

Not Available

Chemspider ID

388598

KEGG Compound ID

C01425

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439500

PDB ID

Not Available

ChEBI ID

5390

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

Sandberg M, Li X, Folestad S, Weber SG, Orwar O: Liquid chromatographic determination of acidic beta-aspartyl and gamma-glutamyl peptides in extracts of rat brain. Anal Biochem. 1994 Feb 15;217(1):48-61. [PubMed:7911284 ]
Tamemoto H, Ishikawa SE, Kawakami M: Association of the Glu298Asp polymorphism of the eNOS Gene with ischemic heart disease in Japanese diabetic subjects. Diabetes Res Clin Pract. 2008 May;80(2):275-9. doi: 10.1016/j.diabres.2007.12.019. Epub 2008 Feb 19. [PubMed:18243394 ]
Takahashi N, Sato T, Yamada T: Metabolic pathways for cytotoxic end product formation from glutamate- and aspartate-containing peptides by Porphyromonas gingivalis. J Bacteriol. 2000 Sep;182(17):4704-10. [PubMed:10940008 ]
Takahashi N, Sato T: Preferential utilization of dipeptides by Porphyromonas gingivalis. J Dent Res. 2001 May;80(5):1425-9. [PubMed:11437213 ]
Takahashi N, Sato T: Dipeptide utilization by the periodontal pathogens Porphyromonas gingivalis, Prevotella intermedia, Prevotella nigrescens and Fusobacterium nucleatum. Oral Microbiol Immunol. 2002 Feb;17(1):50-4. [PubMed:11860556 ]
Varga V, Janaky R, Saransaari P, Oja SS: Endogenous gamma-L-glutamyl and beta-L-aspartyl peptides and excitatory aminoacidergic neurotransmission in the brain. Neuropeptides. 1994 Jul;27(1):19-26. [PubMed:7969817 ]
Li X, Orwar O, Revesjo C, Sandberg M: Gamma-glutamyl peptides and related amino acids in rat hippocampus in vitro: effect of depolarization and gamma-glutamyl transpeptidase inhibition. Neurochem Int. 1996 Aug;29(2):121-8. [PubMed:8837040 ]
Orwar O, Li X, Andine P, Bergstrom CM, Hagberg H, Folestad S, Sandberg M: Increased intra- and extracellular concentrations of gamma-glutamylglutamate and related dipeptides in the ischemic rat striatum: involvement of glutamyl transpeptidase. J Neurochem. 1994 Oct;63(4):1371-6. [PubMed:7931288 ]
Neelakantan S, Surjawan I, Karacelik H, Hicks CL, Crooks PA: Synthesis of novel isoluminol probes and their use in rapid bacterial assays. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5722-6. doi: 10.1016/j.bmcl.2009.08.004. Epub 2009 Aug 6. [PubMed:19700327 ]
Kannan R, Kuhlenkamp JF, Ookhtens M, Kaplowitz N: Transport of glutathione at blood-brain barrier of the rat: inhibition by glutathione analogs and age-dependence. J Pharmacol Exp Ther. 1992 Dec;263(3):964-70. [PubMed:1469653 ]
Hagen TM, Jones DP: Transepithelial transport of glutathione in vascularly perfused small intestine of rat. Am J Physiol. 1987 May;252(5 Pt 1):G607-13. [PubMed:3578519 ]
McKernan TB, Woods EB, Lash LH: Uptake of glutathione by renal cortical mitochondria. Arch Biochem Biophys. 1991 Aug 1;288(2):653-63. [PubMed:1680311 ]
Varga V, Janaky R, Holopainen I, Oja SS, Akerman KE: Endogenous gamma-L-glutamylglutamate is a partial agonist at the N-methyl-D-aspartate receptors in cultured cerebellar granule cells. Neurochem Res. 1995 Dec;20(12):1471-6. [PubMed:8789610 ]
Tsukamoto T, Flanary JM, Rojas C, Slusher BS, Valiaeva N, Coward JK: Phosphonate and phosphinate analogues of N-acylated gamma-glutamylglutamate. potent inhibitors of glutamate carboxypeptidase II. Bioorg Med Chem Lett. 2002 Aug 19;12(16):2189-92. [PubMed:12127534 ]
Kannan R, Kuhlenkamp JF, Jeandidier E, Trinh H, Ookhtens M, Kaplowitz N: Evidence for carrier-mediated transport of glutathione across the blood-brain barrier in the rat. J Clin Invest. 1990 Jun;85(6):2009-13. [PubMed:1971830 ]
Hagen TM, Aw TY, Jones DP: Glutathione uptake and protection against oxidative injury in isolated kidney cells. Kidney Int. 1988 Jul;34(1):74-81. [PubMed:3172638 ]
Guo H, Yang J, Gallazzi F, Prossnitz ER, Sklar LA, Miao Y: Effect of DOTA position on melanoma targeting and pharmacokinetic properties of 111In-labeled lactam bridge-cyclized alpha-melanocyte stimulating hormone peptide. Bioconjug Chem. 2009 Nov;20(11):2162-8. doi: 10.1021/bc9003475. [PubMed:19817405 ]

Showing metabocard for Glutamylglutamic acid (HMDB0028818)

MOL for HMDB0028818 (Glutamylglutamic acid)

3D MOL for HMDB0028818 (Glutamylglutamic acid)

3D SDF for HMDB0028818 (Glutamylglutamic acid)

3D-SDF for HMDB0028818 (Glutamylglutamic acid)

PDB for HMDB0028818 (Glutamylglutamic acid)

3D PDB for HMDB0028818 (Glutamylglutamic acid)

SMILES for HMDB0028818 (Glutamylglutamic acid)

INCHI for HMDB0028818 (Glutamylglutamic acid)

Structure for HMDB0028818 (Glutamylglutamic acid)

3D Structure for HMDB0028818 (Glutamylglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra