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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:41 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030419

Secondary Accession Numbers

HMDB0029145
HMDB29145
HMDB30419

Metabolite Identification

Common Name

gamma-Glutamylaspartic acid

Description

gamma-Glutamylaspartic acid is a dipeptide composed of gamma-glutamate and aspartic acid, and is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. gamma-Glutamylaspartic 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. gamma-Glutamylaspartic acid is found in pulses. It is a constituent of the seeds of Vigna radiata (mung bean) and Vicia faba.

Structure

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

HMDB0030419
     RDKit          3D
gamma-Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7844   -1.0251   -0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0323    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3147   -0.1211    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0195   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.0786    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.3181    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.0823   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.0051   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3074    1.2830   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.1621    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    2.0527   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.0946    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.0695   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.0645   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.9270   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    0.0731    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.8643    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -0.7725    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.6503   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.8425   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0412   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6550    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.1317    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0168   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.7821   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.2731   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.2095    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.1731    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.4268   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.1539    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -0.3149   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -0.7937   -0.0069 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  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv1652312091700142D          

 18 17  0  0  0  0            999 V2000
 2498.5709 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.2849 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7129 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2499.5877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8570 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8570 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8569 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1429 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4289 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1429 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5709 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8569 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2849 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030419

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
JTJZAUVWVBUZAU-WHFBIAKZSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.2167

> <EXACT_MASS>
262.080100812

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.221371957537087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-4.4978983303659525

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.520045939303796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6062131117822744

> <JCHEM_PKA_STRONGEST_BASIC>
9.312119303969814

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-amino-4-carboxybutanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030419
     RDKit          3D
gamma-Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7844   -1.0251   -0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0323    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3147   -0.1211    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0195   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.0786    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.3181    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.0823   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.0051   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3074    1.2830   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.1621    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    2.0527   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.0946    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.0695   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.0645   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.9270   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    0.0731    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.8643    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -0.7725    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.6503   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.8425   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0412   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6550    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.1317    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0168   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.7821   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.2731   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.2095    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.1731    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.4268   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.1539    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -0.3149   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -0.7937   -0.0069 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  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 09-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-DEC-17         0                                  
HETATM    1  C   UNK     0    4663.9994666.669   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4665.3324665.897   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4666.6654666.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4667.9974665.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4669.3344666.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.6674665.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4672.0004666.669   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4673.3334665.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4672.0004668.208   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4670.6674664.358   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4666.6654668.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4662.6664665.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4661.3334666.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4660.0014665.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4661.3334668.208   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4663.9994668.208   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4662.6664668.975   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4665.3324668.975   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0030419
HETATM    1  N1  UNL     1       3.784  -1.025  -0.765  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.660   0.032   0.227  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.315  -0.121   0.894  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.290   0.020  -0.240  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.079  -0.079   0.249  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.261  -0.318   1.489  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.185   0.082  -0.583  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.574   0.005  -0.130  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.307   1.283  -0.395  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.689   1.162   0.129  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.558   2.053  -0.124  1.00  0.00           O  
HETATM   12  O3  UNL     1      -5.092   0.095   0.908  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.214  -1.070  -0.957  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.474  -2.065  -1.239  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.514  -0.927  -1.355  1.00  0.00           O  
HETATM   16  C9  UNL     1       4.799   0.073   1.137  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.842   0.864   2.114  1.00  0.00           O  
HETATM   18  O7  UNL     1       5.874  -0.772   0.939  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.042  -0.650  -1.695  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.326  -1.843  -0.441  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.626   1.041  -0.290  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.144   0.655   1.662  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.280  -1.132   1.343  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.466   1.017  -0.685  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.550  -0.782  -0.955  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.047   0.273  -1.595  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.609  -0.210   0.951  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.821   2.173   0.001  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.450   1.427  -1.514  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.633  -0.154   1.782  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.779  -0.315  -2.138  1.00  0.00           H  
HETATM   32  H14 UNL     1       6.288  -0.794  -0.007  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   13   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0030419
     RDKit          3D
gamma-Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7844   -1.0251   -0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0323    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3147   -0.1211    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.0195   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.0786    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.3181    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.0823   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    0.0051   -0.1305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3074    1.2830   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    1.1621    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    2.0527   -0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    0.0946    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.0695   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -2.0645   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.9270   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    0.0731    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    0.8643    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -0.7725    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.6503   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.8425   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.0412   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6550    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.1317    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0168   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.7821   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.2731   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.2095    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.1731    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.4268   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -0.1539    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -0.3149   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -0.7937   -0.0069 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  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  6
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}butanedioate	Generator
γ-Glu-Asp	HMDB
γ-L-Glu-L-Asp	HMDB
γ-Glutamylaspartic acid	HMDB
γ-L-Glutamyl-L-aspartic acid	HMDB
γ-L-Glutamyl-L-aspartate	HMDB
L-γ-Glutamyl-L-aspartic acid	HMDB
L-γ-Glutamyl-L-aspartate	HMDB
N-γ-Glutamylaspartic acid	HMDB
N-γ-Glutamylaspartate	HMDB
N-L-γ-Glutamylaspartic acid	HMDB
N-L-γ-Glutamylaspartate	HMDB
N-L-γ-Glutamyl-L-aspartic acid	HMDB
N-L-γ-Glutamyl-L-aspartate	HMDB
gamma-Glu-Asp	HMDB, MeSH
gamma-L-Glu-L-Asp	HMDB
gamma-Glutamylaspartate	HMDB
gamma-L-Glutamyl-L-aspartic acid	HMDB
gamma-L-Glutamyl-L-aspartate	HMDB
L-gamma-Glutamyl-L-aspartic acid	HMDB
L-gamma-Glutamyl-L-aspartate	HMDB
N-gamma-Glutamylaspartic acid	HMDB
N-gamma-Glutamylaspartate	HMDB
N-L-gamma-Glutamylaspartic acid	HMDB
N-L-gamma-Glutamylaspartate	HMDB
N-L-gamma-Glutamyl-L-aspartic acid	HMDB
N-L-gamma-Glutamyl-L-aspartate	HMDB
gamma-Glutamylaspartic acid	HMDB, MeSH
Glutamylaspartate	HMDB, MeSH
LGLA	HMDB, MeSH
Glu-asp	MeSH
γ-Glutamylaspartate	HMDB
N-γ-L-Glutamyl-L-aspartic acid	HMDB
N-γ-L-Glutamyl-L-aspartate	HMDB
N-gamma-L-Glutamyl-L-aspartic acid	HMDB
N-gamma-L-Glutamyl-L-aspartate	HMDB
NG-L-Glutamyl-L-aspartate	Generator

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.2167

Monoisotopic Molecular Weight

262.080100812

IUPAC Name

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

Traditional Name

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

CAS Registry Number

16804-55-0

SMILES

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

InChI Identifier

InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 195 °C	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
Water Solubility	8.24 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.61	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	8	ChemAxon
Refractivity	54.62 m³·mol⁻¹	ChemAxon
Polarizability	23.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.839	30932474
DeepCCS	[M-H]-	155.481	30932474
DeepCCS	[M-2H]-	188.367	30932474
DeepCCS	[M+Na]+	163.932	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylaspartic acid	N[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	3466.5	Standard polar	33892256
gamma-Glutamylaspartic acid	N[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	2011.1	Standard non polar	33892256
gamma-Glutamylaspartic acid	N[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O	2667.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2378.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O	2335.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC(=O)O)C(=O)O	2299.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O	2384.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC(=O)O)C(=O)O	2388.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O	2334.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2515.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2421.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C	2342.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2414.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2362.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2299.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2397.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2368.3	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2372.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2336.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2337.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2530.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2430.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2523.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2400.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #14	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC(=O)O)C(=O)O	2511.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2418.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2355.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2428.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C	2376.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2539.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2414.3	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2395.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2368.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2415.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2416.1	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2549.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2542.8	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2557.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2533.2	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2370.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.5	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2562.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2488.1	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2465.2	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2571.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2501.8	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2420.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2437.6	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2522.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2578.0	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2474.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2415.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2433.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2546.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2503.8	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2396.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2474.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2556.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.5	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2585.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2528.8	Standard non polar	33892256
gamma-Glutamylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2569.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	2643.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O	2600.3	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC(=O)O)C(=O)O	2571.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O	2631.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@H](N)C(=O)O)[C@@H](CC(=O)O)C(=O)O	2631.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2803.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2962.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2878.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2826.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2882.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2846.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2771.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2849.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	2833.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2831.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2811.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3037.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3192.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3092.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3079.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)O)C(=O)O	3192.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3083.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3096.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C	3037.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3222.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3108.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3062.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CCC(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.4	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=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	3275.8	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N[C@@H](CC(=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	3096.7	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3424.3	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.4	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC(=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	3433.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CC(=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	3154.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3223.5	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3096.9	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3445.9	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3161.8	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3274.1	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3117.5	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3449.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3157.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3294.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3116.4	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.2	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.9	Standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3276.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3095.4	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3639.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.4	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3451.2	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)N([C@@H](CC(=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	3270.5	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.7	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.3	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3644.0	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.0	Standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.6	Semi standard non polar	33892256
gamma-Glutamylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gamma-glutamyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-9760000000-5de667072ac726982481	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamma-glutamyl-Aspartate GC-MS (3 TMS) - 70eV, Positive	splash10-03mj-8569400000-7d1a2747cdc6a2c218a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gamma-glutamyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 10V, Positive-QTOF	splash10-00l2-1690000000-0bbf57eec03cf73c9a2e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 20V, Positive-QTOF	splash10-00ei-4930000000-719246baa4398093e906	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 40V, Positive-QTOF	splash10-052r-9500000000-0cd735f3a637404d8394	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 10V, Negative-QTOF	splash10-03xr-0390000000-7eb897adafeff0229a8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 20V, Negative-QTOF	splash10-0301-2970000000-4c156b10cd172e969370	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 40V, Negative-QTOF	splash10-06sc-9500000000-6c0b13c1815dff57a0ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 10V, Positive-QTOF	splash10-001i-4950000000-57b4733ea6b7cadc3a0f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 20V, Positive-QTOF	splash10-001i-9500000000-c89c99ef4a35991f5d6c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 40V, Positive-QTOF	splash10-001i-9100000000-f225d016a5246414c3a4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 10V, Negative-QTOF	splash10-01oy-0980000000-af8511f678375476187c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 20V, Negative-QTOF	splash10-0019-6920000000-ea9fdc81759d5744ffbd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamylaspartic acid 40V, Negative-QTOF	splash10-000l-9200000000-9bad6b3fc563efd8e76a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002283

KNApSAcK ID

Not Available

Chemspider ID

141603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161197

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for gamma-Glutamylaspartic acid (HMDB0030419)

MOL for HMDB0030419 (gamma-Glutamylaspartic acid)

3D MOL for HMDB0030419 (gamma-Glutamylaspartic acid)

3D SDF for HMDB0030419 (gamma-Glutamylaspartic acid)

3D-SDF for HMDB0030419 (gamma-Glutamylaspartic acid)

PDB for HMDB0030419 (gamma-Glutamylaspartic acid)

3D PDB for HMDB0030419 (gamma-Glutamylaspartic acid)

SMILES for HMDB0030419 (gamma-Glutamylaspartic acid)

INCHI for HMDB0030419 (gamma-Glutamylaspartic acid)

Structure for HMDB0030419 (gamma-Glutamylaspartic acid)

3D Structure for HMDB0030419 (gamma-Glutamylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra