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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:29 UTC

Update Date

2021-09-14 15:29:55 UTC

HMDB ID

HMDB0028789

Secondary Accession Numbers

HMDB28789

Metabolite Identification

Common Name

Cysteinyl-Gamma-glutamate

Description

Cysteinyl-Gamma-glutamate is a dipeptide composed of cysteine and gamma-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

HMDB0028789
     RDKit          3D
Cysteinyl-Gamma-glutamate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1853   -0.8904    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.1447   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3474   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0877    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1445    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.6335   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.1966    1.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.0606    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.4729    2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.4462    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.9291   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.6911    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    0.0675   -0.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.2662   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.0395   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.7381    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -1.2848    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.5751    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.5984   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.4428   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.1401   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.1139    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -0.5642    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.6245    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.2813    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.2138   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.8413   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.5537   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.9194    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.3309   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.6964    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  2 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
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END


  Mrv1652304062013352D          

 16 15  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   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
    9.2368    2.8579    0.0000 C   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
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    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
    6.3789    2.0329    0.0000 O   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   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
  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028789

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4S/c9-4(8(14)15)1-2-6(12)11-7(13)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,14,15)(H,11,12,13)

> <INCHI_KEY>
XPAFFAFOIOJDEH-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O4S

> <MOLECULAR_WEIGHT>
249.287

> <EXACT_MASS>
249.078326673

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.310994602739232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-3-sulfanylpropanoyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.349231073684165

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.064466313470263

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.00083587425892

> <JCHEM_PKA_STRONGEST_BASIC>
9.303809095735797

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
58.255700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-amino-3-sulfanylpropanoyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028789
     RDKit          3D
Cysteinyl-Gamma-glutamate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1853   -0.8904    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.1447   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3474   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0877    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1445    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.6335   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.1966    1.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.0606    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.4729    2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.4462    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.9291   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.6911    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    0.0675   -0.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.2662   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.0395   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.7381    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -1.2848    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.5751    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.5984   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.4428   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.1401   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.1139    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -0.5642    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.6245    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.2813    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.2138   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.8413   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.5537   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.9194    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.3309   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.6964    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  2 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
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  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      18.576   7.645   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.575   3.795   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.241   6.105   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       7.906   6.105   0.000  0.00  0.00           S+0
HETATM   13  N   UNK     0      10.574   7.645   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0028789
HETATM    1  N1  UNL     1       4.185  -0.890   0.294  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.570  -0.145  -0.791  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.083  -0.347  -0.827  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.395   0.088   0.421  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.087  -0.145   0.312  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.502  -0.634  -0.733  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.932   0.197   1.384  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.314   0.061   1.475  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.820   0.473   2.614  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.325  -0.446   0.567  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.953  -0.929  -0.702  1.00  0.00           N  
HETATM   12  C7  UNL     1      -4.362   0.691   0.383  1.00  0.00           C  
HETATM   13  S1  UNL     1      -5.638   0.067  -0.756  1.00  0.00           S  
HETATM   14  C8  UNL     1       3.969   1.266  -0.797  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.527   2.040  -1.665  1.00  0.00           O  
HETATM   16  O4  UNL     1       4.836   1.738   0.161  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.101  -1.285   0.003  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.566  -1.575   0.735  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.996  -0.598  -1.734  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.911  -1.443  -0.972  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.648   0.140  -1.722  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.622   1.114   0.724  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.715  -0.564   1.282  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.470   0.625   2.269  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.873  -1.281   1.095  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.121  -0.214  -1.462  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.423  -1.841  -0.953  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.861   1.554  -0.084  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.845   0.919   1.340  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.716  -1.331  -0.649  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.117   2.696   0.267  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    6    7
CONECT    7    8   24
CONECT    8    9    9   10
CONECT   10   11   12   25
CONECT   11   26   27
CONECT   12   13   28   29
CONECT   13   30
CONECT   14   15   15   16
CONECT   16   31
END

HMDB0028789
     RDKit          3D
Cysteinyl-Gamma-glutamate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1853   -0.8904    0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.1447   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3474   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0877    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866   -0.1445    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.6335   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    0.1966    1.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.0606    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.4729    2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.4462    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.9291   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    0.6911    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    0.0675   -0.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.2662   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.0395   -1.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.7381    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -1.2848    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.5751    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.5984   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.4428   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.1401   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.1139    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -0.5642    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.6245    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.2813    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.2138   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.8413   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.5537   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.9194    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -1.3309   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    2.6964    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  2 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
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cysteinyl-g-glutamate	Generator
Cysteinyl-g-glutamic acid	Generator
Cysteinyl-gamma-glutamic acid	Generator
Cysteinyl-γ-glutamate	Generator
Cysteinyl-γ-glutamic acid	Generator
C-GE dipeptide	HMDB
CGE dipeptide	HMDB
Cys-gglu	HMDB
Cysteine gamma-glutamate dipeptide	HMDB
Cysteine-gamma-glutamate dipeptide	HMDB
Cysteinylgamma-glutamate	HMDB
L-Cysteinyl-L-gamma-glutamate	HMDB
2-Amino-4-[(2-amino-3-sulfanylpropanoyl)-C-hydroxycarbonimidoyl]butanoate	HMDB
2-Amino-4-[(2-amino-3-sulphanylpropanoyl)-C-hydroxycarbonimidoyl]butanoate	HMDB
2-Amino-4-[(2-amino-3-sulphanylpropanoyl)-C-hydroxycarbonimidoyl]butanoic acid	HMDB

Chemical Formula

C₈H₁₅N₃O₄S

Average Molecular Weight

249.287

Monoisotopic Molecular Weight

249.078326673

IUPAC Name

2-amino-4-[(2-amino-3-sulfanylpropanoyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(2-amino-3-sulfanylpropanoyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H15N3O4S/c9-4(8(14)15)1-2-6(12)11-7(13)5(10)3-16/h4-5,16H,1-3,9-10H2,(H,14,15)(H,11,12,13)

InChI Key

XPAFFAFOIOJDEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-acyl-amine
Fatty acid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Alkylthiol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028789)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.43	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.26 m³·mol⁻¹	ChemAxon
Polarizability	24.31 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]+	157.402	31661259
DarkChem	[M-H]-	154.261	31661259
DeepCCS	[M+H]+	151.157	30932474
DeepCCS	[M-H]-	147.829	30932474
DeepCCS	[M-2H]-	184.216	30932474
DeepCCS	[M+Na]+	159.768	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	152.5	32859911
AllCCS	[M+Na-2H]-	153.3	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.15 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9291 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	379.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	712.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	53.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	282.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	251.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	920.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	587.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	814.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	594.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	525.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	424.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Gamma-glutamate	NC(CCC(=O)NC(=O)C(N)CS)C(O)=O	3126.4	Standard polar	33892256
Cysteinyl-Gamma-glutamate	NC(CCC(=O)NC(=O)C(N)CS)C(O)=O	2072.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate	NC(CCC(=O)NC(=O)C(N)CS)C(O)=O	2635.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Gamma-glutamate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS	2386.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TMS,isomer #2	C[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(N)C(=O)O	2496.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O	2434.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O	2437.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(N)CS	2319.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS[Si](C)(C)C	2498.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS[Si](C)(C)C	2370.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)C(=O)O	2399.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #10	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)C(=O)O	2195.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #11	C[Si](C)(C)N(C(CS)C(=O)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C	2528.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #11	C[Si](C)(C)N(C(CS)C(=O)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C	2405.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #12	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2437.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #12	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2280.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2440.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O[Si](C)(C)C	2195.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2451.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2306.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C	2290.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C	2208.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2546.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2463.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2561.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)C(=O)O	2411.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2442.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #7	C[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2419.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2501.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #8	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N[Si](C)(C)C)C(=O)O	2286.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #9	C[Si](C)(C)N(C(CCC(=O)NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C	2595.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TMS,isomer #9	C[Si](C)(C)N(C(CCC(=O)NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C	2264.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2558.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2421.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2643.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #10	C[Si](C)(C)SCC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2619.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2503.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2527.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #12	C[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2706.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #12	C[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2527.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2512.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2483.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #14	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2654.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #14	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2430.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #15	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2499.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #15	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2365.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #16	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2609.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #16	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2482.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #17	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N)CS	2524.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #17	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(N)CS	2361.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #18	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2528.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #18	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2467.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2558.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C	2497.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2430.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2437.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2496.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2376.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS)N([Si](C)(C)C)[Si](C)(C)C	2596.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS)N([Si](C)(C)C)[Si](C)(C)C	2331.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2350.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2278.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2564.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2489.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2412.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2628.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2508.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2533.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2523.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2576.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2743.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #11	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2622.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #12	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2541.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #12	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2566.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2699.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2655.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #14	C[Si](C)(C)SCC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2635.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #14	C[Si](C)(C)SCC(C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2677.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #15	C[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2643.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #15	C[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2615.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #16	C[Si](C)(C)N(C(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2783.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #16	C[Si](C)(C)N(C(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2624.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2606.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #17	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2527.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #18	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2590.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #18	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2562.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2692.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2533.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2447.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2515.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2637.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2642.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2449.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #5	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2553.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2594.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2576.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2423.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2454.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2630.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2502.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2492.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2647.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2674.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2678.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #10	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2699.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #11	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2652.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #11	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2698.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #12	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2771.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #12	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2728.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2489.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2691.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2620.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2627.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2635.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2611.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2697.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2768.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2699.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2526.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2652.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2563.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #8	C[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2584.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #9	C[Si](C)(C)SCC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2865.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TMS,isomer #9	C[Si](C)(C)SCC(C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2767.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2816.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2763.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2607.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2654.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #3	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2712.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2785.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #5	C[Si](C)(C)SCC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2844.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,6TMS,isomer #5	C[Si](C)(C)SCC(C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2829.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2864.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2845.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS	2656.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(N)C(=O)O	2756.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O	2694.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O	2688.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(N)CS	2576.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	3015.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2844.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)C(=O)O	2889.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)C(=O)O	2621.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2995.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2805.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2894.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2714.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2954.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS)C(=O)O[Si](C)(C)C(C)(C)C	2631.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2941.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2738.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2781.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2647.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	3052.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O	2913.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	3075.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O	2864.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2946.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2864.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2997.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N[Si](C)(C)C(C)(C)C)C(=O)O	2729.4	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C(C)(C)C	3060.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC(=O)C(N)CS)C(=O)O)[Si](C)(C)C(C)(C)C	2667.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3277.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3036.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(=O)CCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3188.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3211.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3103.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3228.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3066.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2990.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3149.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(CS)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2944.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3279.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3058.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(N)CS	3192.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(N)CS	2901.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3272.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	3105.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3142.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3185.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2967.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2921.0	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2857.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.2	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3341.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3096.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3516.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3244.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3379.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3281.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3639.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3436.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3258.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3623.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3351.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(=O)CCC(N)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	3523.4	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(=O)CCC(N)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	3369.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCC(=O)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	3605.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(CCC(=O)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	3321.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3448.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3278.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3611.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3266.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3376.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3230.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3570.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3352.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3373.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)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	3464.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)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	3293.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=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	3291.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(=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	3169.6	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(=O)CCC(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	3225.8	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3389.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3806.8	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3492.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3745.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3478.2	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3746.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O	3514.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.5	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3564.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3416.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(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	3835.3	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCC(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	3450.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS[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	3718.6	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(=O)C(N)CS[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	3457.7	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3695.5	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=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	3527.1	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS)N([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	3799.0	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(=O)C(CS)N([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	3548.3	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3591.7	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=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)C(=O)O[Si](C)(C)C(C)(C)C	3503.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3620.1	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3440.9	Standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(=O)CCC(C(=O)O)N([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	3928.9	Semi standard non polar	33892256
Cysteinyl-Gamma-glutamate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(=O)CCC(C(=O)O)N([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	3546.8	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-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9420000000-a2340812b9262ed1edf1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Gamma-glutamate GC-MS (1 TMS) - 70eV, Positive	splash10-0fnd-8940000000-e59cd3b608be7e1a22b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Gamma-glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Gamma-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-Gamma-glutamate 10V, Positive-QTOF	splash10-0ue9-4980000000-f5a501c7e3de15529e20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 20V, Positive-QTOF	splash10-0fb9-9610000000-42d09f2e6e0b663bd6a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 40V, Positive-QTOF	splash10-0pe9-9100000000-a43680a8f0e8b21f0564	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 10V, Negative-QTOF	splash10-000t-1190000000-66aa9463a6ee2f734356	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 20V, Negative-QTOF	splash10-0032-5960000000-64b3775b2848977d1bb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 40V, Negative-QTOF	splash10-0frx-9300000000-f7f1dfe4ee0bd442ddcd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 10V, Positive-QTOF	splash10-0ue9-0490000000-8bd94490aa8d264a5964	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 20V, Positive-QTOF	splash10-0fai-5940000000-e9819d39c7f01d382ab3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 40V, Positive-QTOF	splash10-004i-9300000000-f5e08209554e6e9c0ad5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 10V, Negative-QTOF	splash10-0002-0790000000-3ab1b6bf442738d92c9b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 20V, Negative-QTOF	splash10-004j-4910000000-f12b58ee5d2e25de1f32	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Gamma-glutamate 40V, Negative-QTOF	splash10-001l-9100000000-0764ae407aca32beb2fc	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

FDB111838

KNApSAcK ID

Not Available

Chemspider ID

35032793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750738

PDB ID

Not Available

ChEBI ID

173772

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

Not Available

Showing metabocard for Cysteinyl-Gamma-glutamate (HMDB0028789)

MOL for HMDB0028789 (Cysteinyl-Gamma-glutamate)

3D MOL for HMDB0028789 (Cysteinyl-Gamma-glutamate)

3D SDF for HMDB0028789 (Cysteinyl-Gamma-glutamate)

3D-SDF for HMDB0028789 (Cysteinyl-Gamma-glutamate)

PDB for HMDB0028789 (Cysteinyl-Gamma-glutamate)

3D PDB for HMDB0028789 (Cysteinyl-Gamma-glutamate)

SMILES for HMDB0028789 (Cysteinyl-Gamma-glutamate)

INCHI for HMDB0028789 (Cysteinyl-Gamma-glutamate)

Structure for HMDB0028789 (Cysteinyl-Gamma-glutamate)

3D Structure for HMDB0028789 (Cysteinyl-Gamma-glutamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra