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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:36 UTC

Update Date

2021-09-14 15:36:53 UTC

HMDB ID

HMDB0028815

Secondary Accession Numbers

HMDB0030413
HMDB28815
HMDB30413

Metabolite Identification

Common Name

Glutamylaspartic acid

Description

Glutamylaspartic acid is a dipeptide composed of 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. 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. Glutamylaspartic acid is found in pulses and soybean.

Structure

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

HMDB0028815
     RDKit          3D
Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    1.5147   -1.0351   -0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.7425    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9583    0.4712    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2295    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.3629    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    2.3954    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.2966    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.6519    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -0.3987    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.8393   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.7457   -0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1511    0.2919   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    1.6343   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.8677    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    2.6896   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0520   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -3.0315   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -2.1694   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -1.6155   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.2342   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.6093    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6184    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3435    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.0007   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.7045    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    1.5604    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.0524   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.4604    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.0114   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.3529   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    3.4196   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -2.2034   -1.0482 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  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  1
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv1652304062013382D          

 18 17  0  0  0  0            999 V2000
 2507.0263 2505.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2506.3102 2505.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5961 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8821 2505.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.1680 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4539 2505.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7399 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0258 2505.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7399 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8821 2504.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5961 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.7404 2505.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.4544 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.1685 2505.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2508.4544 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.0263 2506.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.7404 2506.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2506.3102 2506.8339    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  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 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>
HMDB0028815

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
FYYSIASRLDJUNP-WHFBIAKZSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.218

> <EXACT_MASS>
262.080100799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.629305547223254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.636529632827946

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7399334268403055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9771430579313374

> <JCHEM_PKA_STRONGEST_BASIC>
8.449925926210673

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028815
     RDKit          3D
Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    1.5147   -1.0351   -0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.7425    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9583    0.4712    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2295    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.3629    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    2.3954    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.2966    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.6519    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -0.3987    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.8393   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.7457   -0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1511    0.2919   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    1.6343   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.8677    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    2.6896   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0520   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -3.0315   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -2.1694   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -1.6155   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.2342   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.6093    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6184    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3435    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.0007   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.7045    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    1.5604    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.0524   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.4604    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.0114   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.3529   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    3.4196   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -2.2034   -1.0482 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  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  1
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  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    4679.7824677.117   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4678.4464676.345   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4677.1134677.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4675.7804676.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4674.4474677.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4673.1144676.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4671.7814677.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4670.4484676.345   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4671.7814678.656   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4675.7804674.806   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    4677.1134678.656   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4681.1154676.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4682.4484677.117   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4683.7814676.345   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4682.4484678.656   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4679.7824678.656   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4681.1154679.423   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4678.4464679.423   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   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    1   13                                                       
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    HMDB0028815
HETATM    1  N1  UNL     1       1.515  -1.035  -0.826  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.235  -0.743   0.550  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.958   0.471   1.051  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.438   0.230   0.909  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.252   1.363   1.373  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.717   2.395   1.829  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.630   1.297   1.309  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.238  -0.652   0.717  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.710  -0.399   1.865  1.00  0.00           O  
HETATM   10  N2  UNL     1      -1.115  -0.839  -0.361  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.551  -0.746  -0.180  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.151   0.292  -1.092  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.588   1.634  -0.842  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.716   1.868   0.027  1.00  0.00           O  
HETATM   15  O5  UNL     1      -3.052   2.690  -1.613  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.193  -2.052  -0.422  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.498  -3.032  -0.734  1.00  0.00           O  
HETATM   18  O7  UNL     1      -4.554  -2.169  -0.300  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.368  -1.615  -0.953  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.433  -0.234  -1.461  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.587  -1.609   1.169  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.682   0.618   2.115  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.618   1.344   0.456  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.628   0.001  -0.168  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.659  -0.705   1.502  1.00  0.00           H  
HETATM   26  H8  UNL     1       6.070   1.560   0.425  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.741  -1.052  -1.325  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.756  -0.460   0.890  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.067   0.011  -2.158  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.246   0.353  -0.851  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.395   3.420  -1.855  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.219  -2.203  -1.048  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    8   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6    7
CONECT    7   26
CONECT    8    9    9   10
CONECT   10   11   27
CONECT   11   12   16   28
CONECT   12   13   29   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0028815
     RDKit          3D
Glutamylaspartic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    1.5147   -1.0351   -0.8260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.7425    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9583    0.4712    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.2295    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.3629    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    2.3954    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    1.2966    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.6519    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -0.3987    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.8393   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.7457   -0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1511    0.2919   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    1.6343   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.8677    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    2.6896   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.0520   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -3.0315   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -2.1694   -0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -1.6155   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -0.2342   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.6093    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6184    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3435    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.0007   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.7045    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    1.5604    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.0524   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.4604    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.0114   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.3529   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    3.4196   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -2.2034   -1.0482 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  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  1
 12 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
alpha-Glu-asp	ChEBI
alpha-Glutamylaspartic acid	ChEBI
alpha-L-Glu-L-asp	ChEBI
E-D	ChEBI
ED	ChEBI
L-Glu-L-asp	ChEBI
a-Glu-asp	Generator
Α-glu-asp	Generator
a-Glutamylaspartate	Generator
a-Glutamylaspartic acid	Generator
alpha-Glutamylaspartate	Generator
Α-glutamylaspartate	Generator
Α-glutamylaspartic acid	Generator
a-L-Glu-L-asp	Generator
Α-L-glu-L-asp	Generator
Glutamylaspartate	Generator
e-D Dipeptide	HMDB
ED dipeptide	HMDB
Glu-asp	HMDB
Glutamate aspartate dipeptide	HMDB
Glutamate-aspartate dipeptide	HMDB
L-Glutamyl-L-aspartate	HMDB
Α-L-glutamyl-L-aspartic acid	HMDB
Α-L-glutamyl-L-aspartate	HMDB
L-Α-glutamyl-L-aspartic acid	HMDB
L-Α-glutamyl-L-aspartate	HMDB
N-Α-glutamylaspartic acid	HMDB
N-Α-glutamylaspartate	HMDB
N-Α-L-glutamyl-L-aspartic acid	HMDB
N-Α-L-glutamyl-L-aspartate	HMDB
N-L-Α-glutamylaspartic acid	HMDB
N-L-Α-glutamylaspartate	HMDB
N-L-Α-glutamyl-L-aspartic acid	HMDB
N-L-Α-glutamyl-L-aspartate	HMDB
alpha-L-Glutamyl-L-aspartic acid	HMDB
alpha-L-Glutamyl-L-aspartate	HMDB
L-alpha-Glutamyl-L-aspartic acid	HMDB
L-alpha-Glutamyl-L-aspartate	HMDB
N-alpha-Glutamylaspartic acid	HMDB
N-alpha-Glutamylaspartate	HMDB
N-alpha-L-Glutamyl-L-aspartic acid	HMDB
N-alpha-L-Glutamyl-L-aspartate	HMDB
N-L-alpha-Glutamyaspartic acid	HMDB
N-L-alpha-Glutamylaspartate	HMDB
N-L-alpha-Glutamyl-L-aspartic acid	HMDB
N-L-alpha-Glutamyl-L-aspartate	HMDB
NSC 186905	HMDB
L-Glutamyl-L-aspartic acid	HMDB
N-Glutamylaspartic acid	HMDB
N-Glutamylaspartate	HMDB
N-L-Glutamyl-L-aspartic acid	HMDB
N-L-Glutamyl-L-aspartate	HMDB
Glutamyl-aspartic acid	HMDB
Glutamyl-aspartate	HMDB
Glutamic acid aspartic acid dipeptide	HMDB
Glutamic acid aspartate dipeptide	HMDB
Glutamate aspartic acid dipeptide	HMDB
Glutamic acid-aspartic acid dipeptide	HMDB
Glutamic acid-aspartate dipeptide	HMDB
Glutamate-aspartic acid dipeptide	HMDB
Glutamylaspartic acid	HMDB, ChEBI

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.218

Monoisotopic Molecular Weight

262.080100799

IUPAC Name

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

Traditional Name

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

CAS Registry Number

3918-84-1

SMILES

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

InChI Identifier

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

InChI Key

FYYSIASRLDJUNP-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-l-homoserine
Acyl-homoserine
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty acyl
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73503 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030413)
Cytoplasm (HMDB: HMDB0030413)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030413)

Source

Endogenous

Endogenous (HMDB: HMDB0030413)

Plant

Fabaceae (HMDB: HMDB0030413)

Exogenous

Food

Food (HMDB: HMDB0030413)

Pulse

Pulses (FooDB: FOOD00867)

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	-4.64	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.8 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.98	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	8	ChemAxon
Refractivity	54.62 m³·mol⁻¹	ChemAxon
Polarizability	23.63 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]+	159.253	30932474
DeepCCS	[M-H]-	156.895	30932474
DeepCCS	[M-2H]-	189.781	30932474
DeepCCS	[M+Na]+	165.347	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
Glutamylaspartic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	3535.9	Standard polar	33892256
Glutamylaspartic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2019.8	Standard non polar	33892256
Glutamylaspartic acid	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2540.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2293.5	Semi standard non polar	33892256
Glutamylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2346.7	Semi standard non polar	33892256
Glutamylaspartic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O	2302.0	Semi standard non polar	33892256
Glutamylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2351.9	Semi standard non polar	33892256
Glutamylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC(=O)O)C(=O)O	2340.9	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2346.8	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2506.1	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2378.6	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2304.1	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2356.6	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2323.5	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C	2332.6	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2393.9	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2335.6	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2366.1	Semi standard non polar	33892256
Glutamylaspartic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2327.4	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2349.7	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2515.3	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2382.8	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2504.9	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2391.0	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O	2527.9	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2401.7	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2325.8	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2385.7	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2325.7	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2497.3	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2377.3	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2405.5	Semi standard non polar	33892256
Glutamylaspartic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C	2336.0	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2407.2	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2404.2	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2538.4	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2546.5	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2560.0	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2516.2	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.3	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2367.2	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2539.1	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2509.4	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2374.0	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2457.9	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2537.3	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2493.0	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2395.9	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2429.7	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2541.7	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2540.9	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2539.8	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2486.0	Standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2394.3	Semi standard non polar	33892256
Glutamylaspartic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2436.1	Standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2499.6	Semi standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2516.3	Standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2374.8	Semi standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2466.9	Standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2547.3	Semi standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2560.2	Standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2567.0	Semi standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2534.4	Standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2561.3	Semi standard non polar	33892256
Glutamylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2538.6	Standard non polar	33892256
Glutamylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2581.9	Semi standard non polar	33892256
Glutamylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2573.6	Standard non polar	33892256
Glutamylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2562.7	Semi standard non polar	33892256
Glutamylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2613.2	Semi standard non polar	33892256
Glutamylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O	2563.2	Semi standard non polar	33892256
Glutamylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2597.4	Semi standard non polar	33892256
Glutamylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC(=O)O)C(=O)O	2594.1	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2811.3	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2944.6	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2848.3	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2775.9	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O	2812.3	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2806.1	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2797.7	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2854.4	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2812.0	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2813.0	Semi standard non polar	33892256
Glutamylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	2801.5	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3027.2	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3191.7	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3077.1	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.2	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.9	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O	3169.8	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3055.6	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3033.4	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3040.4	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.2	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=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	3180.3	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3070.2	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3058.6	Semi standard non polar	33892256
Glutamylaspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCC(=O)O)[Si](C)(C)C(C)(C)C	3009.0	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3256.1	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3086.5	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3412.0	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.0	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3399.8	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3139.3	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=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	3222.2	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](N)C(=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	3079.7	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3439.0	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.6	Standard non polar	33892256
Glutamylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3281.5	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3109.3	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=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	3424.2	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=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	3138.9	Standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.7	Semi standard non polar	33892256
Glutamylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.0	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=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	3427.7	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=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	3155.3	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3421.5	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3126.9	Standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=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	3270.3	Semi standard non polar	33892256
Glutamylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CCC(=O)O)C(=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	3088.1	Standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.0	Semi standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.3	Standard non polar	33892256
Glutamylaspartic 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](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	3451.8	Semi standard non polar	33892256
Glutamylaspartic 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](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	3262.7	Standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3648.9	Semi standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3340.5	Standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=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	3643.0	Semi standard non polar	33892256
Glutamylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)N([C@@H](CC(=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	3326.9	Standard non polar	33892256
Glutamylaspartic acid,5TBDMS,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)[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	3630.9	Semi standard non polar	33892256
Glutamylaspartic acid,5TBDMS,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)[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	3326.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamylaspartic acid 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 - Glutamylaspartic acid 10V, Positive-QTOF	splash10-0002-0390000000-820e080ca9de71f47a7c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 20V, Positive-QTOF	splash10-0uy1-7950000000-b89b56e96e286b1ff5c8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-e98b8e83c22cafe04cf9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 10V, Negative-QTOF	splash10-03xu-0190000000-e5e3a9dddb857f35c13d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 20V, Negative-QTOF	splash10-0295-1970000000-c942b81c045e4b9e6919	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 40V, Negative-QTOF	splash10-06s9-7910000000-c3253f947c209d19f9b5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 10V, Positive-QTOF	splash10-01q9-0950000000-70395b50e44b3b5a1998	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 20V, Positive-QTOF	splash10-0f89-7900000000-9e4404be522432a6bb9f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 40V, Positive-QTOF	splash10-0a4i-9300000000-8f389f9d50d8ac10d40f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 10V, Negative-QTOF	splash10-03dl-0790000000-b2a0c941cec030091ff2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 20V, Negative-QTOF	splash10-000i-6900000000-f971c08b29482ef40f13	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamylaspartic acid 40V, Negative-QTOF	splash10-000i-9200000000-b727e24915b51b47c69a	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111860

KNApSAcK ID

Not Available

Chemspider ID

90091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99716

PDB ID

Not Available

ChEBI ID

73503

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

Yingzhong Y, Droma Y, Guoen J, Zhenzhong B, Lan M, Haixia Y, Yue C, Kubo K, Rili G: Molecular cloning of hemoglobin alpha-chain gene from Pantholops hodgsonii, a hypoxic tolerance species. J Biochem Mol Biol. 2007 May 31;40(3):426-31. [PubMed:17562295 ]
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 ]
Belokrylov GA, Popova OYa, Sorochinskaya EI: Immuno-, phagocytosis-modulating and antitoxic properties of dipeptides are defined by the activity of their constituent amino acids. Int J Immunopharmacol. 1999 Dec;21(12):879-83. [PubMed:10606007 ]
Gryz EA, Meakin SO: Acidic substitution of the activation loop tyrosines in TrkA supports nerve growth factor-dependent, but not nerve growth factor-independent, differentiation and cell cycle arrest in the human neuroblastoma cell line, SY5Y. Oncogene. 2003 Nov 27;22(54):8774-85. [PubMed:14647472 ]
Gryz EA, Meakin SO: Acidic substitution of the activation loop tyrosines in TrkA supports nerve growth factor-independent cell survival and neuronal differentiation. Oncogene. 2000 Jan 20;19(3):417-30. [PubMed:10656690 ]
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 ]
Bergman AC, Beshara S, Byman I, Karim R, Landin B: A new beta-chain variant: Hb stockholm [beta 7(A4)GluAsp] causes falsely low Hb A(1c). Hemoglobin. 2009;33(2):137-42. doi: 10.1080/03630260902861956. [PubMed:19373590 ]
Yu SM, Tirrell DA: Thermal and structural properties of biologically derived monodisperse hairy-rod polymers. Biomacromolecules. 2000 Fall;1(3):310-2. [PubMed:11710117 ]
Andine P, Orwar O, Jacobson I, Sandberg M, Hagberg H: Extracellular acidic sulfur-containing amino acids and gamma-glutamyl peptides in global ischemia: postischemic recovery of neuronal activity is paralleled by a tetrodotoxin-sensitive increase in cysteine sulfinate in the CA1 of the rat hippocampus. J Neurochem. 1991 Jul;57(1):230-6. [PubMed:2051166 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glutamylaspartic acid (HMDB0028815)

MOL for HMDB0028815 (Glutamylaspartic acid)

3D MOL for HMDB0028815 (Glutamylaspartic acid)

3D SDF for HMDB0028815 (Glutamylaspartic acid)

3D-SDF for HMDB0028815 (Glutamylaspartic acid)

PDB for HMDB0028815 (Glutamylaspartic acid)

3D PDB for HMDB0028815 (Glutamylaspartic acid)

SMILES for HMDB0028815 (Glutamylaspartic acid)

INCHI for HMDB0028815 (Glutamylaspartic acid)

Structure for HMDB0028815 (Glutamylaspartic acid)

3D Structure for HMDB0028815 (Glutamylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra