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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:26 UTC

Update Date

2021-09-14 15:19:58 UTC

HMDB ID

HMDB0028774

Secondary Accession Numbers

HMDB28774

Metabolite Identification

Common Name

Cysteinyl-Glutamate

Description

Cysteinyl-Glutamate is a dipeptide composed of cysteine 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

HMDB0028774
     RDKit          3D
Cysteinyl-Glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.8588   -1.8034   -0.6598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.0494    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.0427    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9895    2.0725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.3493    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.3547    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.4233   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.2773   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.7371   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -0.1091   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.6097    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.6785    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.2981    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.2778   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3728   -2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.1505   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -2.3400   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.1877   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -1.7916    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.6069   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.5821    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.5289    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -0.9868   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.8005    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.3485   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.4159    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.5356   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.9290   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    0.7029    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    2.9123   -0.9820 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652304062013322D          

 16 15  0  0  0  0            999 V2000
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028774

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(3-16)7(13)10-5(8(14)15)1-2-6(11)12/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)

> <INCHI_KEY>
BUXAPSQPMALTOY-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.27

> <EXACT_MASS>
250.062342733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.459096783748784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.9709888993570397

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.081522789860508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2542746532046083

> <JCHEM_PKA_STRONGEST_BASIC>
8.074986326166687

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
56.31140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028774
     RDKit          3D
Cysteinyl-Glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.8588   -1.8034   -0.6598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.0494    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.0427    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9895    2.0725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.3493    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.3547    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.4233   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.2773   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.7371   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -0.1091   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.6097    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.6785    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.2981    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.2778   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3728   -2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.1505   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -2.3400   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.1877   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -1.7916    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.6069   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.5821    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.5289    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -0.9868   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.8005    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.3485   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.4159    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.5356   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.9290   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    0.7029    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    2.9123   -0.9820 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  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       6.930   2.461   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       4.263   4.001   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028774
HETATM    1  N1  UNL     1      -2.859  -1.803  -0.660  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.713  -1.049   0.581  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.850  -0.043   0.604  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.837   0.989   2.072  1.00  0.00           S  
HETATM    5  C3  UNL     1      -1.406  -0.349   0.604  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.117   0.355   1.611  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.468  -0.423  -0.432  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.830   0.277  -0.400  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.926  -0.737  -0.529  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.276  -0.109  -0.502  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.524   0.610   0.751  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.765   0.679   1.739  1.00  0.00           O  
HETATM   13  O3  UNL     1       4.734   1.298   0.874  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.904   1.278  -1.458  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.073   1.373  -2.286  1.00  0.00           O  
HETATM   16  O5  UNL     1       1.945   2.151  -1.653  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.730  -2.340  -0.695  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.707  -1.188  -1.491  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.793  -1.792   1.398  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.692   0.607  -0.297  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.799  -0.582   0.438  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.734   0.529   3.055  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.655  -0.987  -1.281  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.844   0.800   0.569  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.823  -1.349  -1.459  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.804  -1.416   0.374  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.433   0.536  -1.385  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.052  -0.929  -0.652  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.530   0.703   1.151  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.042   2.912  -0.982  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    5   19
CONECT    3    4   20   21
CONECT    4   22
CONECT    5    6    6    7
CONECT    7    8   23
CONECT    8    9   14   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0028774
     RDKit          3D
Cysteinyl-Glutamate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.8588   -1.8034   -0.6598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.0494    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -0.0427    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9895    2.0725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062   -0.3493    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.3547    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683   -0.4233   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.2773   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.7371   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -0.1091   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.6097    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.6785    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.2981    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.2778   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3728   -2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.1505   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -2.3400   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.1877   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -1.7916    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.6069   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.5821    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    0.5289    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -0.9868   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.8005    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.3485   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.4159    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    0.5356   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.9290   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    0.7029    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    2.9123   -0.9820 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cysteinyl-glutamic acid	Generator
C-e Dipeptide	HMDB
CE dipeptide	HMDB
Cys-glu	HMDB
Cysteine glutamate dipeptide	HMDB
Cysteine-glutamate dipeptide	HMDB
Cysteinylglutamate	HMDB
L-Cysteinyl-L-glutamate	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]pentanedioate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]pentanedioate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]pentanedioic acid	HMDB

Chemical Formula

C₈H₁₄N₂O₅S

Average Molecular Weight

250.27

Monoisotopic Molecular Weight

250.062342733

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H14N2O5S/c9-4(3-16)7(13)10-5(8(14)15)1-2-6(11)12/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)

InChI Key

BUXAPSQPMALTOY-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Alkylthiol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Amine
Organosulfur compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.98	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.03 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.31 m³·mol⁻¹	ChemAxon
Polarizability	23.46 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]+	157.751	31661259
DarkChem	[M-H]-	152.937	31661259
DeepCCS	[M+H]+	160.46	30932474
DeepCCS	[M-H]-	156.44	30932474
DeepCCS	[M-2H]-	193.3	30932474
DeepCCS	[M+Na]+	169.275	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	150.3	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Glutamate	NC(CS)C(=O)NC(CCC(O)=O)C(O)=O	3402.7	Standard polar	33892256
Cysteinyl-Glutamate	NC(CS)C(=O)NC(CCC(O)=O)C(O)=O	1936.0	Standard non polar	33892256
Cysteinyl-Glutamate	NC(CS)C(=O)NC(CCC(O)=O)C(O)=O	2479.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS)C(=O)O	2277.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CS	2287.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)SCC(N)C(=O)NC(CCC(=O)O)C(=O)O	2382.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O	2346.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CS)C(CCC(=O)O)C(=O)O	2317.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2272.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #10	C[Si](C)(C)N(C(CS)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	2492.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2420.0	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2409.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2359.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2291.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CS[Si](C)(C)C	2396.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2363.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C	2294.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2439.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TMS,isomer #9	C[Si](C)(C)SCC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2416.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2303.3	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2523.0	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2354.4	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2390.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2250.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)SCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2580.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)SCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2503.7	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2462.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2435.4	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	2519.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	2355.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2348.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2271.4	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2264.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C	2169.7	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2435.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2408.0	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2399.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2381.1	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2524.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2384.9	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2387.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2282.9	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2432.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2372.4	Standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2388.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2339.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2415.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2415.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2529.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2451.0	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2593.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)SCC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2576.9	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2375.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2401.6	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2484.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2465.9	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2348.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2344.5	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2576.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2548.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2427.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2484.5	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2515.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2478.1	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2588.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2522.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2435.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2453.7	Standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2508.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2553.4	Standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CS[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	2405.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CS[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	2497.5	Standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2476.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2543.3	Standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2577.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2621.5	Standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2588.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2590.9	Standard non polar	33892256
Cysteinyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2564.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2634.5	Standard non polar	33892256
Cysteinyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS)C(=O)O	2559.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CS	2564.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CCC(=O)O)C(=O)O	2642.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O	2598.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CCC(=O)O)C(=O)O	2563.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2772.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2937.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2868.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2906.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2843.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2790.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2901.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2846.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2784.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2905.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2886.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3098.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2934.9	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2923.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.5	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.9	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.8	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3152.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2973.1	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	3167.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	2910.3	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3028.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2861.8	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2979.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2765.0	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3155.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2995.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3111.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2953.0	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3182.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2952.1	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3069.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2843.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3144.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2954.6	Standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2933.6	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[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	3320.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[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	3144.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.4	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3166.6	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3485.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)SCC(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	3239.1	Standard non polar	33892256
Cysteinyl-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)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.8	Semi standard non polar	33892256
Cysteinyl-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)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3144.4	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)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	3343.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS)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	3183.0	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)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	3237.9	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)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	3080.8	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[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	3488.3	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[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	3253.5	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[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	3332.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[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	3171.9	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3385.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.3	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3214.0	Standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[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	3342.2	Semi standard non polar	33892256
Cysteinyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CS[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	3155.2	Standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[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	3668.1	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CS[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	3396.6	Standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[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	3505.0	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[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	3334.4	Standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3561.7	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.0	Standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS[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	3687.6	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CS[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	3428.9	Standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS[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	3686.8	Semi standard non polar	33892256
Cysteinyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CS[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	3419.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Glutamate 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 - Cysteinyl-Glutamate 10V, Positive-QTOF	splash10-0fai-2390000000-4f15843eec93e687e442	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 20V, Positive-QTOF	splash10-004i-9620000000-2885b9d935ef9cd05bd0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 40V, Positive-QTOF	splash10-0zi3-9300000000-eaa0a64d77ce2280d50f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 10V, Negative-QTOF	splash10-000t-1190000000-72178646a8a99fa68ce7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 20V, Negative-QTOF	splash10-007k-1950000000-bfe73a75b286acee7d86	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 40V, Negative-QTOF	splash10-0ugi-8900000000-571a3c2372b6ef4a792a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 10V, Positive-QTOF	splash10-0udi-1290000000-5325e1bf3cf1b00576b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 20V, Positive-QTOF	splash10-0fc0-8920000000-b47c447fb75a783a8a42	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 40V, Positive-QTOF	splash10-0570-9000000000-becc16f7b94aa5f52288	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 10V, Negative-QTOF	splash10-004j-0930000000-bc6474d0cd5100bd503d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 20V, Negative-QTOF	splash10-0ufs-0900000000-a277bb266f94807ba7e6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Glutamate 40V, Negative-QTOF	splash10-0ue9-6900000000-24c11ec092b0ae374a27	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111825

KNApSAcK ID

Not Available

Chemspider ID

16568281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218194

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

Abreu IA, Xavier AV, LeGall J, Cabelli DE, Teixeira M: Superoxide scavenging by neelaredoxin: dismutation and reduction activities in anaerobes. J Biol Inorg Chem. 2002 Jun;7(6):668-74. Epub 2002 Apr 18. [PubMed:12072976 ]
Mutlib AE, Dickenson P, Chen SY, Espina RJ, Daniels JS, Gan LS: Bioactivation of benzylamine to reactive intermediates in rodents: formation of glutathione, glutamate, and peptide conjugates. Chem Res Toxicol. 2002 Sep;15(9):1190-207. [PubMed:12230413 ]

Showing metabocard for Cysteinyl-Glutamate (HMDB0028774)

MOL for HMDB0028774 (Cysteinyl-Glutamate)

3D MOL for HMDB0028774 (Cysteinyl-Glutamate)

3D SDF for HMDB0028774 (Cysteinyl-Glutamate)

3D-SDF for HMDB0028774 (Cysteinyl-Glutamate)

PDB for HMDB0028774 (Cysteinyl-Glutamate)

3D PDB for HMDB0028774 (Cysteinyl-Glutamate)

SMILES for HMDB0028774 (Cysteinyl-Glutamate)

INCHI for HMDB0028774 (Cysteinyl-Glutamate)

Structure for HMDB0028774 (Cysteinyl-Glutamate)

3D Structure for HMDB0028774 (Cysteinyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra