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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:47:02 UTC

Update Date

2021-11-15 21:18:27 UTC

HMDB ID

HMDB0303807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-gamma-Glutamylcysteine

Description

gamma-L-Glutamyl-L-cysteine (also known as gamma-glutamylcysteine) is a precursor of glutathione. It is formed by glutamate-cysteine ligase and used by glutathione synthetase to form glutathione . N-gamma-glutamylcysteine is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. N-gamma-glutamylcysteine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). N-gamma-glutamylcysteine can be found in garden onion, which makes N-gamma-glutamylcysteine a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303807
     RDKit          3D
N-gamma-Glutamylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0599    1.2688   -1.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.0016   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7336    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.4509   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.6201    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -0.8536    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.5558   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.7179    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.4626   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -1.6191    0.4489 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.6075    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7699    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.7829    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.1088    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.5195    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -0.7190   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0598   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.5571   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    1.9012    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    1.6185    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.5219    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.3947    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.3843   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -0.5655    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -1.2825    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.9001   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.4848   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4442    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.6415    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.3811   -1.4957 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  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

Structure #1
  Mrv0541 02241206082D          

 16 15  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10  5  1  4  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303807

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RITKHVBHSGLULN-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.272

> <EXACT_MASS>
250.062342258

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.030581307526525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.9473113209754938

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.831712438917498

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9062965138588606

> <JCHEM_PKA_STRONGEST_BASIC>
9.432596123953095

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
56.8331

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303807
     RDKit          3D
N-gamma-Glutamylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0599    1.2688   -1.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.0016   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7336    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.4509   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.6201    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -0.8536    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.5558   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.7179    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.4626   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -1.6191    0.4489 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.6075    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7699    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.7829    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.1088    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.5195    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -0.7190   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0598   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.5571   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    1.9012    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    1.6185    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.5219    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.3947    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.3843   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -0.5655    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -1.2825    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.9001   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.4848   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4442    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.6415    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.3811   -1.4957 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  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.691   2.104   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.691  -0.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.358  -0.976   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -4.358   3.644   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5   16                                                       
CONECT    4    1    7    9                                                  
CONECT    5    3    8   10                                                  
CONECT    6    2   10   11                                                  
CONECT    7    4   12   13                                                  
CONECT    8    5   14   15                                                  
CONECT    9    4                                                            
CONECT   10    5    6                                                       
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0303807
HETATM    1  N1  UNL     1      -3.060   1.269  -1.559  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.095   1.002  -0.151  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.739   0.734   0.449  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.049  -0.451  -0.161  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.270  -0.620   0.502  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.364  -0.854   1.888  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.375  -0.556  -0.189  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.646  -0.718   0.444  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.618  -1.463  -0.441  1.00  0.00           C  
HETATM   10  S1  UNL     1       5.204  -1.619   0.449  1.00  0.00           S  
HETATM   11  C7  UNL     1       3.190   0.608   0.791  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.309   0.770   1.365  1.00  0.00           O  
HETATM   13  O3  UNL     1       2.491   1.783   0.503  1.00  0.00           O  
HETATM   14  C8  UNL     1      -4.053  -0.109   0.146  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.252  -0.519   1.318  1.00  0.00           O  
HETATM   16  O5  UNL     1      -4.751  -0.719  -0.870  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.715   2.060  -1.838  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.121   1.557  -1.909  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.504   1.901   0.358  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.111   1.618   0.364  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.898   0.522   1.522  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.623  -1.395   0.020  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.884  -0.384  -1.233  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.435  -0.566   2.431  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.503  -1.283   1.381  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.844  -0.900  -1.369  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.248  -2.485  -0.657  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.943  -0.444   0.215  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.615   2.642   1.020  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.332  -1.381  -1.496  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    7    7
CONECT    6   24
CONECT    7    8
CONECT    8    9   11   25
CONECT    9   10   26   27
CONECT   10   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0303807
     RDKit          3D
N-gamma-Glutamylcysteine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0599    1.2688   -1.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.0016   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.7336    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.4509   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.6201    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -0.8536    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.5558   -0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.7179    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.4626   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -1.6191    0.4489 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.6075    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7699    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.7829    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -0.1088    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.5195    1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -0.7190   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.0598   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.5571   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    1.9012    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    1.6185    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.5219    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.3947    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -0.3843   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -0.5655    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -1.2825    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.9001   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.4848   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.4442    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.6415    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -1.3811   -1.4957 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  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 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
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-g-Glutamylcysteine	Generator
N-Γ-glutamylcysteine	Generator

Chemical Formula

C₈H₁₄N₂O₅S

Average Molecular Weight

250.272

Monoisotopic Molecular Weight

250.062342258

IUPAC Name

2-amino-4-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]butanoic acid

Traditional Name

2-amino-4-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303807)

Food

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.83 m³·mol⁻¹	ChemAxon
Polarizability	24.03 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
AllCCS	[M+H]+	154.077	32859911
AllCCS	[M+H-H2O]+	150.877	32859911
AllCCS	[M+Na]+	157.894	32859911
AllCCS	[M+NH4]+	157.042	32859911
AllCCS	[M-H]-	151.726	32859911
AllCCS	[M+Na-2H]-	152.581	32859911
AllCCS	[M+HCOO]-	153.611	32859911
DeepCCS	[M+H]+	155.642	30932474
DeepCCS	[M-H]-	151.776	30932474
DeepCCS	[M-2H]-	189.059	30932474
DeepCCS	[M+Na]+	164.723	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-gamma-Glutamylcysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2375.0	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2359.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3373.7	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2639.6	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2509.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3241.6	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2623.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2512.8	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3276.1	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2288.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2314.4	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2921.0	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2433.8	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2418.8	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #3	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3109.2	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2490.8	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2400.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3039.8	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2427.6	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2397.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #5	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3057.5	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2506.9	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2388.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3039.4	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #7	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NC(CS[Si](C)(C)C)C(=O)O	2636.9	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #7	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NC(CS[Si](C)(C)C)C(=O)O	2513.5	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #7	C[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=NC(CS[Si](C)(C)C)C(=O)O	3277.8	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2429.0	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2419.0	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #8	C[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3088.2	Standard polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2481.2	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2389.1	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CS)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3019.0	Standard polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2419.9	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2431.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2694.4	Standard polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2459.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2443.5	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2904.6	Standard polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2604.9	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2517.0	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2967.1	Standard polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2587.3	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2517.5	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2871.7	Standard polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2601.1	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2525.6	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2974.9	Standard polar	33892256
N-gamma-Glutamylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2587.9	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2536.0	Standard non polar	33892256
N-gamma-Glutamylcysteine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N=C(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2617.1	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3217.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3079.1	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3475.7	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3463.1	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3210.0	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3429.1	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.2	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.5	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3110.8	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3029.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3263.3	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3273.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3064.7	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3334.9	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.5	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.4	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.0	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3280.3	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3073.6	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3291.7	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3323.1	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3064.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3335.6	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3477.7	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3133.7	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O	3426.4	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3276.5	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3151.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CCC(O)=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3348.2	Standard polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3282.4	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3133.8	Standard non polar	33892256
N-gamma-Glutamylcysteine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CS)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	3328.8	Standard polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3426.0	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3226.4	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3144.7	Standard polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(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)O[Si](C)(C)C(C)(C)C	3487.6	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(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)O[Si](C)(C)C(C)(C)C	3279.9	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CS)N=C(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)O[Si](C)(C)C(C)(C)C	3327.5	Standard polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3649.5	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3291.3	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=NC(CS[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.6	Standard polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3639.3	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3296.2	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N=C(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3204.6	Standard polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3635.7	Semi standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3387.8	Standard non polar	33892256
N-gamma-Glutamylcysteine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)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	3301.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 10V, Positive-QTOF	splash10-05gi-0690000000-16c71688c0ba8b612c5d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 20V, Positive-QTOF	splash10-00di-3920000000-c03177a53d27a4b7b08c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 40V, Positive-QTOF	splash10-05fr-9400000000-e62a0ae74ef033b62197	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 10V, Negative-QTOF	splash10-000t-1290000000-7989966a004aea69d8cb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 20V, Negative-QTOF	splash10-008i-3960000000-4bee0aca38e962df9c89	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 40V, Negative-QTOF	splash10-00e9-9300000000-3aba15c630c5d5e68baa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 10V, Positive-QTOF	splash10-0uk9-0790000000-c3ae9468dac2805b0e78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 20V, Positive-QTOF	splash10-000i-9610000000-eab430d4d47f0fd1c541	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 40V, Positive-QTOF	splash10-000i-9100000000-db79fab0f8fc4b70ea01	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 10V, Negative-QTOF	splash10-00ur-0900000000-9ce9276d782a195be75b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 20V, Negative-QTOF	splash10-004i-2900000000-21403ca35bad7698a181	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-gamma-Glutamylcysteine 40V, Negative-QTOF	splash10-001l-9200000000-f6d3146ba911e4c8f6c6	2021-10-21	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

FDB021724

KNApSAcK ID

Not Available

Chemspider ID

819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

842

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

Not Available

Showing metabocard for N-gamma-Glutamylcysteine (HMDB0303807)

MOL for HMDB0303807 (N-gamma-Glutamylcysteine)

3D MOL for HMDB0303807 (N-gamma-Glutamylcysteine)

3D SDF for HMDB0303807 (N-gamma-Glutamylcysteine)

3D-SDF for HMDB0303807 (N-gamma-Glutamylcysteine)

PDB for HMDB0303807 (N-gamma-Glutamylcysteine)

3D PDB for HMDB0303807 (N-gamma-Glutamylcysteine)

SMILES for HMDB0303807 (N-gamma-Glutamylcysteine)

INCHI for HMDB0303807 (N-gamma-Glutamylcysteine)

Structure for HMDB0303807 (N-gamma-Glutamylcysteine)

3D Structure for HMDB0303807 (N-gamma-Glutamylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra