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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:21 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028752

Secondary Accession Numbers

HMDB28752

Metabolite Identification

Common Name

Aspartyl-Glutamate

Description

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

Structure

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

HMDB0028752
     RDKit          3D
Aspartyl-Glutamate
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.5793   -1.4486    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.7134   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.3926   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.2390   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.0042   -2.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    2.3442   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.1933   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3375   -2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.2944   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.1869   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -1.0467   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -0.9273   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -0.3371    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.2179    1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    0.1172    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    1.2761    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    1.5873    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0312    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.3175    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -2.4382    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -1.4100   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -0.0363   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.0249    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.2950   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.7210    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.5449   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.7446    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.6254   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -1.9526   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.3969   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.0371    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    2.4030    1.1565 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv1652304062013292D          

 18 17  0  0  0  0            999 V2000
    6.3789    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028752

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
CKAJHWFHHFSCDT-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.218

> <EXACT_MASS>
262.080100799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62066964809798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carboxypropanamido)pentanedioic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-4.641772261897464

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3953839901015512

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788575336806044

> <JCHEM_PKA_STRONGEST_BASIC>
8.5264246574073

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
54.620500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carboxypropanamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028752
     RDKit          3D
Aspartyl-Glutamate
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.5793   -1.4486    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.7134   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.3926   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.2390   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.0042   -2.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    2.3442   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.1933   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3375   -2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.2944   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.1869   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -1.0467   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -0.9273   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -0.3371    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.2179    1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    0.1172    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    1.2761    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    1.5873    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0312    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.3175    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -2.4382    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -1.4100   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -0.0363   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.0249    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.2950   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.7210    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.5449   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.7446    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.6254   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -1.9526   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.3969   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.0371    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    2.4030    1.1565 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 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  N   UNK     0      11.907   3.795   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      14.575   5.335   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.908   7.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.242   8.415   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.575   8.415   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028752
HETATM    1  N1  UNL     1       2.579  -1.449   0.572  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.612  -0.713  -0.713  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.615   0.393  -0.475  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.831   1.239  -1.648  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.279   1.004  -2.725  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.686   2.344  -1.549  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.262  -0.193  -1.007  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.930   0.337  -2.083  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.266  -0.294  -0.013  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.118   0.187  -0.191  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.947  -1.047  -0.220  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.411  -0.927  -0.326  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.084  -0.337   0.856  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.486  -0.218   1.974  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.393   0.117   0.821  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.485   1.276   0.680  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.832   1.587   1.693  1.00  0.00           O  
HETATM   18  O7  UNL     1      -2.618   2.031   0.384  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.428  -1.318   1.132  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.293  -2.438   0.415  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.019  -1.410  -1.452  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.587  -0.036  -0.087  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.223   1.025   0.382  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.444   2.295  -0.875  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.451  -0.721   0.917  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.095   0.545  -1.286  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.683  -1.745   0.625  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.602  -1.625  -1.137  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.882  -1.953  -0.430  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.733  -0.397  -1.249  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.986   0.037   0.002  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.151   2.403   1.156  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    7   21
CONECT    3    4   22   23
CONECT    4    5    5    6
CONECT    6   24
CONECT    7    8    8    9
CONECT    9   10   25
CONECT   10   11   16   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0028752
     RDKit          3D
Aspartyl-Glutamate
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.5793   -1.4486    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.7134   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.3926   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.2390   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.0042   -2.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    2.3442   -1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.1933   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3375   -2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.2944   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.1869   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466   -1.0467   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -0.9273   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -0.3371    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.2179    1.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    0.1172    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    1.2761    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    1.5873    1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0312    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.3175    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -2.4382    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -1.4100   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -0.0363   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.0249    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.2950   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.7210    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.5449   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -1.7446    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.6254   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -1.9526   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.3969   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    0.0371    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506    2.4030    1.1565 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  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 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
Aspartyl-glutamic acid	Generator
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]pentanedioate	HMDB
Aspartylglutamate	HMDB
Asp-glu	HMDB

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.218

Monoisotopic Molecular Weight

262.080100799

IUPAC Name

2-(2-amino-3-carboxypropanamido)pentanedioic acid

Traditional Name

2-(2-amino-3-carboxypropanamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

CKAJHWFHHFSCDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	16.2 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	8.53	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	23.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.494	31661259
DarkChem	[M-H]-	154.871	31661259
DeepCCS	[M+H]+	154.203	30932474
DeepCCS	[M-H]-	151.844	30932474
DeepCCS	[M-2H]-	184.742	30932474
DeepCCS	[M+Na]+	160.296	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
Aspartyl-Glutamate	NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O	3488.0	Standard polar	33892256
Aspartyl-Glutamate	NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O	1852.5	Standard non polar	33892256
Aspartyl-Glutamate	NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O	2505.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O	2335.6	Semi standard non polar	33892256
Aspartyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O	2319.8	Semi standard non polar	33892256
Aspartyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O	2329.0	Semi standard non polar	33892256
Aspartyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2393.4	Semi standard non polar	33892256
Aspartyl-Glutamate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)O)C(=O)O	2401.5	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2352.4	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	2546.0	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2468.0	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2352.5	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2400.4	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2380.2	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2329.4	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2389.6	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2387.5	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2404.1	Semi standard non polar	33892256
Aspartyl-Glutamate,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2398.0	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2356.1	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2561.8	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2444.7	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2560.8	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2443.5	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	2609.0	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2396.2	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2371.6	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2400.3	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2369.9	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2557.0	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2441.6	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2394.3	Semi standard non polar	33892256
Aspartyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2376.4	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2400.3	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2402.4	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2588.5	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2565.5	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2606.9	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.7	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2353.8	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.6	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2564.5	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2523.2	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2409.2	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2472.3	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2572.2	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2498.1	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2409.8	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2441.4	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2584.5	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2555.1	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2567.7	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2500.2	Standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2417.3	Semi standard non polar	33892256
Aspartyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2446.8	Standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2494.3	Semi standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2521.9	Standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2386.8	Semi standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2477.2	Standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2561.4	Semi standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2586.5	Standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2570.0	Semi standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2558.7	Standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2567.6	Semi standard non polar	33892256
Aspartyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2560.6	Standard non polar	33892256
Aspartyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.1	Semi standard non polar	33892256
Aspartyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2594.5	Standard non polar	33892256
Aspartyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O	2605.3	Semi standard non polar	33892256
Aspartyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O	2590.4	Semi standard non polar	33892256
Aspartyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O	2587.0	Semi standard non polar	33892256
Aspartyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2628.1	Semi standard non polar	33892256
Aspartyl-Glutamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CCC(=O)O)C(=O)O	2653.1	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2835.7	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2974.2	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2930.0	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2843.9	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2878.6	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2852.1	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2816.4	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2861.0	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2862.0	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2877.8	Semi standard non polar	33892256
Aspartyl-Glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2857.4	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3022.5	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3218.6	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3124.7	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.9	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.6	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	3232.1	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3092.8	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.6	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3094.0	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.5	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.4	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3119.4	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3078.8	Semi standard non polar	33892256
Aspartyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	3051.4	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3251.7	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3085.0	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3461.8	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.1	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3454.8	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3148.3	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3230.9	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.5	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3439.4	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3171.8	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3288.7	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3114.8	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3435.4	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.5	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.3	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3096.1	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3453.0	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.5	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3432.6	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3137.7	Standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.2	Semi standard non polar	33892256
Aspartyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3107.2	Standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3628.1	Semi standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=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	3325.6	Standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.6	Semi standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.8	Standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=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	3653.5	Semi standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=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	3357.8	Standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3643.9	Semi standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3346.0	Standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3652.3	Semi standard non polar	33892256
Aspartyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.5	Standard non polar	33892256

Spectra

GC-MS Spectra

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

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 10V, Positive-QTOF	splash10-0002-1290000000-ed287926e562b82c2d4e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 20V, Positive-QTOF	splash10-0fya-8950000000-86f7ff4983c1e457c5d6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 40V, Positive-QTOF	splash10-0006-9100000000-3face8ac953f1d50ed7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 10V, Negative-QTOF	splash10-03xu-0290000000-96d0e628344742eb3fc2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 20V, Negative-QTOF	splash10-0005-0960000000-e368e8c627d98749161a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 40V, Negative-QTOF	splash10-0w4j-5900000000-ad26021e86f1280ac999	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 10V, Positive-QTOF	splash10-0002-0940000000-ecb3b9fae801a58bfdf9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 20V, Positive-QTOF	splash10-0f7t-3910000000-ae2a98b96137eff384ce	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 40V, Positive-QTOF	splash10-00ri-9400000000-289c01a69bf55fccd81a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 10V, Negative-QTOF	splash10-03fv-0980000000-0a481e4881d92a135fca	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 20V, Negative-QTOF	splash10-0ufs-0900000000-2e37ad4c2fe8f25dc2e8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Glutamate 40V, Negative-QTOF	splash10-0udi-3900000000-9b4c8bcbc0a9fd713483	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

FDB111807

KNApSAcK ID

Not Available

Chemspider ID

3343482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4130574

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

Bjartmar C, Battistuta J, Terada N, Dupree E, Trapp BD: N-acetylaspartate is an axon-specific marker of mature white matter in vivo: a biochemical and immunohistochemical study on the rat optic nerve. Ann Neurol. 2002 Jan;51(1):51-8. [PubMed:11782984 ]
Battistuta J, Bjartmar C, Trapp BD: Postmortem degradation of N-acetyl aspartate and N-acetyl aspartylglutamate: an HPLC analysis of different rat CNS regions. Neurochem Res. 2001 Jun;26(6):695-702. [PubMed:11519729 ]
Gastman BR, Johnson DE, Whiteside TL, Rabinowich H: Caspase-mediated degradation of T-cell receptor zeta-chain. Cancer Res. 1999 Apr 1;59(7):1422-7. [PubMed:10197606 ]
Lazaro L, Bargallo N, Andres S, Falcon C, Morer A, Junque C, Castro-Fornieles J: Proton magnetic resonance spectroscopy in pediatric obsessive-compulsive disorder: longitudinal study before and after treatment. Psychiatry Res. 2012 Jan 30;201(1):17-24. doi: 10.1016/j.pscychresns.2011.01.017. Epub 2012 Jan 24. [PubMed:22281202 ]
Grella B, Adams J, Berry JF, Delahanty G, Ferraris DV, Majer P, Ni C, Shukla K, Shuler SA, Slusher BS, Stathis M, Tsukamoto T: The discovery and structure-activity relationships of indole-based inhibitors of glutamate carboxypeptidase II. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7222-5. doi: 10.1016/j.bmcl.2010.10.109. Epub 2010 Oct 26. [PubMed:21074428 ]
Tsai SJ: Central N-acetyl aspartylglutamate deficit: a possible pathogenesis of schizophrenia. Med Sci Monit. 2005 Sep;11(9):HY39-45. Epub 2005 Aug 26. [PubMed:16127367 ]
Tsai SJ: Strategies to increase central N-acetyl aspartylglutamate: a potential treatment for schizophrenia and bipolar disorders. Schizophr Res. 2005 Jul 15;76(2-3):359-60. [PubMed:15949670 ]
Collard F, Vertommen D, Constantinescu S, Buts L, Van Schaftingen E: Molecular identification of beta-citrylglutamate hydrolase as glutamate carboxypeptidase 3. J Biol Chem. 2011 Nov 4;286(44):38220-30. doi: 10.1074/jbc.M111.287318. Epub 2011 Sep 9. [PubMed:21908619 ]
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 ]
Baslow MH: Functions of N-acetyl-L-aspartate and N-acetyl-L-aspartylglutamate in the vertebrate brain: role in glial cell-specific signaling. J Neurochem. 2000 Aug;75(2):453-9. [PubMed:10899919 ]
Singh AK, Gupta S, Jiang Y: Oxidative stress and protein oxidation in the brain of water drinking and alcohol drinking rats administered the HIV envelope protein, gp120. J Neurochem. 2008 Mar;104(6):1478-93. Epub 2007 Dec 6. [PubMed:18067547 ]
Gafurov B, Urazaev AK, Grossfeld RM, Lieberman EM: N-acetylaspartylglutamate (NAAG) is the probable mediator of axon-to-glia signaling in the crayfish medial giant nerve fiber. Neuroscience. 2001;106(1):227-35. [PubMed:11564432 ]
Malomouzh AI, Nikolsky EE, Lieberman EM, Sherman JA, Lubischer JL, Grossfeld RM, Urazaev AKh: Effect of N-acetylaspartylglutamate (NAAG) on non-quantal and spontaneous quantal release of acetylcholine at the neuromuscular synapse of rat. J Neurochem. 2005 Jul;94(1):257-67. [PubMed:15953368 ]
Baslow MH, Guilfoyle DN: Canavan disease, a rare early-onset human spongiform leukodystrophy: insights into its genesis and possible clinical interventions. Biochimie. 2013 Apr;95(4):946-56. doi: 10.1016/j.biochi.2012.10.023. Epub 2012 Nov 11. [PubMed:23151389 ]
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 ]
Gimenez M, Soria-Pastor S, Junque C, Caldu X, Narberhaus A, Botet F, Bargallo N, Falcon C, Mercader JM: Proton magnetic resonance spectroscopy reveals medial temporal metabolic abnormalities in adolescents with history of preterm birth. Pediatr Res. 2008 Nov;64(5):572-7. doi: 10.1203/PDR.0b013e3181841eab. [PubMed:18596571 ]
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 ]

Showing metabocard for Aspartyl-Glutamate (HMDB0028752)

MOL for HMDB0028752 (Aspartyl-Glutamate)

3D MOL for HMDB0028752 (Aspartyl-Glutamate)

3D SDF for HMDB0028752 (Aspartyl-Glutamate)

3D-SDF for HMDB0028752 (Aspartyl-Glutamate)

PDB for HMDB0028752 (Aspartyl-Glutamate)

3D PDB for HMDB0028752 (Aspartyl-Glutamate)

SMILES for HMDB0028752 (Aspartyl-Glutamate)

INCHI for HMDB0028752 (Aspartyl-Glutamate)

Structure for HMDB0028752 (Aspartyl-Glutamate)

3D Structure for HMDB0028752 (Aspartyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra