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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:07 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039504

Secondary Accession Numbers

HMDB39504

Metabolite Identification

Common Name

gamma-Glutamyl-S-methylcysteinyl-beta-alanine

Description

gamma-Glutamyl-S-methylcysteinyl-beta-alanine, also known as S-methylhomoglutathione, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on gamma-Glutamyl-S-methylcysteinyl-beta-alanine.

Structure

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

HMDB0039504
     RDKit          3D
gamma-Glutamyl-S-methylcysteinyl-beta-alanine
 43 42  0  0  0  0  0  0  0  0999 V2000
    1.1590    5.0346   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    3.6113   -0.5185 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    2.1841   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.9719   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.7516   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.0154    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.4138    1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.8645    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.5240    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.4591    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.1087    1.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.6779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.0323   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -2.5920    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.0324   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.3594    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.3568   -0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -2.2232   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2969    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -3.1164    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.7993    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -3.1262    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.2751   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    4.7221   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    5.9458   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.3155   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.1458   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.4757    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.3196   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3349   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.5310    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.1668   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.1309    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.3766   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4649    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.1160    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -3.5816    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.7611   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.7714   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -3.2682   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.3249    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -2.9302    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -2.2368    3.1620 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

  Mrv0541 10111311112D          

 22 21  0  0  0  0            999 V2000
    3.8907   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.5612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -0.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039504

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

> <INCHI_KEY>
MSEXKIKRSMQHDG-UHFFFAOYSA-N

> <FORMULA>
C12H21N3O6S

> <MOLECULAR_WEIGHT>
335.377

> <EXACT_MASS>
335.115106109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.5090278891967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid

> <JCHEM_LOGP>
-4.210713395986769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.209912891619934

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.817985757452381

> <JCHEM_PKA_STRONGEST_BASIC>
9.311532949844091

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
78.46530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039504
     RDKit          3D
gamma-Glutamyl-S-methylcysteinyl-beta-alanine
 43 42  0  0  0  0  0  0  0  0999 V2000
    1.1590    5.0346   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    3.6113   -0.5185 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    2.1841   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.9719   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.7516   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.0154    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.4138    1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.8645    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.5240    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.4591    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.1087    1.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.6779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.0323   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -2.5920    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.0324   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.3594    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.3568   -0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -2.2232   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2969    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -3.1164    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.7993    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -3.1262    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.2751   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    4.7221   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    5.9458   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.3155   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.1458   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.4757    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.3196   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3349   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.5310    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.1668   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.1309    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.3766   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4649    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.1160    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -3.5816    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.7611   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.7714   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -3.2682   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.3249    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -2.9302    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -2.2368    3.1620 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 11-OCT-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-13         0                                  
HETATM    1  O   UNK     0       7.263  -2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.915  -3.444   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.915  -4.941   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.673  -2.695   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.673  -1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.673  -0.450   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.673   1.048   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.021   1.796   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.473   0.972   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.410  -0.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.474  -1.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.525  -0.493   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.219  -1.197   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.021  -0.450   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.021   1.048   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.673  -4.941   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.673  -3.444   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.021  -2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.219  -3.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.567  -2.695   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.567  -1.197   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -7.591  -1.449   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2                                                            
CONECT    4    5   17                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    4   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20                                                            
CONECT   22   10                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0039504
HETATM    1  C1  UNL     1       1.159   5.035  -1.558  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.840   3.611  -0.518  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.761   2.184  -1.207  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.282   0.972  -0.461  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.095   0.752  -0.567  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.058   1.015   0.396  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.648   1.414   1.540  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.492   0.865   0.203  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.034  -0.524   0.193  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.569  -0.459   0.071  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.113   0.109   1.270  1.00  0.00           N  
HETATM   12  C8  UNL     1      -5.174  -1.678  -0.357  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.391  -2.032  -1.537  1.00  0.00           O  
HETATM   14  O3  UNL     1      -5.596  -2.592   0.633  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.263  -0.032  -0.248  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.282   0.359   0.495  1.00  0.00           O  
HETATM   17  N3  UNL     1       2.279  -1.357  -0.717  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.401  -2.223  -0.481  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.615  -2.297   1.032  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.796  -3.116   1.339  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.406  -3.799   0.518  1.00  0.00           O  
HETATM   22  O6  UNL     1       5.269  -3.126   2.650  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.234   5.275  -1.536  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.915   4.722  -2.622  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.571   5.946  -1.293  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.811   2.316  -0.886  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.704   2.146  -2.258  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.315   1.476   0.684  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.427   0.320  -1.506  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.768   1.335  -0.810  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.023   1.531   0.936  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.703  -1.167  -0.648  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.817  -1.131   1.118  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.723   0.377  -0.743  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.959  -0.465   2.096  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.981   1.116   1.362  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.692  -3.582   0.379  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.446  -1.761  -1.189  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.291  -1.771  -0.927  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.187  -3.268  -0.852  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.560  -1.325   1.480  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.694  -2.930   1.365  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.183  -2.237   3.162  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5   15   28
CONECT    5    6   29
CONECT    6    7    7    8
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   12   34
CONECT   11   35   36
CONECT   12   13   13   14
CONECT   14   37
CONECT   15   16   16   17
CONECT   17   18   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0039504
     RDKit          3D
gamma-Glutamyl-S-methylcysteinyl-beta-alanine
 43 42  0  0  0  0  0  0  0  0999 V2000
    1.1590    5.0346   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    3.6113   -0.5185 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    2.1841   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    0.9719   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.7516   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.0154    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    1.4138    1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.8645    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.5240    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.4591    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.1087    1.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.6779   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -2.0323   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -2.5920    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.0324   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.3594    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.3568   -0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -2.2232   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -2.2969    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -3.1164    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.7993    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -3.1262    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.2751   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    4.7221   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    5.9458   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.3155   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.1458   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.4757    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.3196   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.3349   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.5310    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -1.1668   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.1309    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    0.3766   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.4649    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    1.1160    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -3.5816    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.7611   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -1.7714   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -3.2682   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -1.3249    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -2.9302    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -2.2368    3.1620 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutamyl-S-methylcysteinyl-b-alanine	Generator
Γ-glutamyl-S-methylcysteinyl-β-alanine	Generator
S-Methylhomoglutathione	HMDB
2-Amino-4-({1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	HMDB
2-Amino-4-({1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	HMDB
2-Amino-4-({1-[(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	HMDB

Chemical Formula

C₁₂H₂₁N₃O₆S

Average Molecular Weight

335.377

Monoisotopic Molecular Weight

335.115106109

IUPAC Name

2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid

CAS Registry Number

102148-91-4

SMILES

CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

InChI Key

MSEXKIKRSMQHDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Carboxylic acid
Sulfenyl compound
Dialkylthioether
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039504)
Cytoplasm (HMDB: HMDB0039504)

Source

Exogenous

Exogenous (HMDB: HMDB0039504)

Food

Pulse

Pulses (FooDB: FOOD00867)

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	-4.2	ChemAxon
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.47 m³·mol⁻¹	ChemAxon
Polarizability	33.51 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]+	178.024	31661259
DarkChem	[M-H]-	174.039	31661259
DeepCCS	[M+H]+	177.232	30932474
DeepCCS	[M-H]-	174.875	30932474
DeepCCS	[M-2H]-	207.761	30932474
DeepCCS	[M+Na]+	183.326	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	171.9	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	174.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-S-methylcysteinyl-beta-alanine	CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O	4069.1	Standard polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine	CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O	2571.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine	CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O	3205.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TMS,isomer #1	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)NCCC(=O)O	2922.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TMS,isomer #2	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O[Si](C)(C)C	2926.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)NCCC(=O)O	3021.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2911.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TMS,isomer #5	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(CCC(=O)O)[Si](C)(C)C	2997.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #1	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	2934.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CCC(=O)O)[Si](C)(C)C	3063.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2927.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #2	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCCC(=O)O	3012.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #3	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2898.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #4	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	2971.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #5	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)NCCC(=O)O[Si](C)(C)C	3005.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #6	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2889.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #7	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2955.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #8	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2985.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O	3152.1	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #1	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	2967.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #1	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	2823.0	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2978.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2843.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #11	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2887.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #11	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2888.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #12	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2947.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #12	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2889.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #13	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3077.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #13	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2948.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #14	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	3149.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #14	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	2920.0	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2849.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2851.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #3	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2889.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #3	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2818.6	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2944.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.9	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #5	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O	3116.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #5	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O	2852.8	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #6	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	3010.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #6	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	2835.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #7	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2894.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #7	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2845.7	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #8	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2927.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #8	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2878.0	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	3117.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	2894.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #1	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #1	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2916.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #10	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3099.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #10	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2961.4	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3097.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3019.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #2	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	3048.1	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #2	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	2910.8	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2925.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2882.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #4	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2825.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #4	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2910.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #5	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2907.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #5	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2932.9	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #6	CSCC(C(=O)NCCC(=O)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	3058.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #6	CSCC(C(=O)NCCC(=O)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	2966.0	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #7	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	3104.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #7	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	2928.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #8	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2902.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #8	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2941.8	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #9	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3053.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TMS,isomer #9	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2998.7	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #1	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2846.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #1	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2979.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3008.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3010.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #3	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3032.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #3	CSCC(NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2973.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #4	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3075.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #4	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3032.6	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #5	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3055.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,5TMS,isomer #5	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3058.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,6TMS,isomer #1	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3031.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,6TMS,isomer #1	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3079.7	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TBDMS,isomer #1	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O	3178.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TBDMS,isomer #2	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3190.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TBDMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCCC(=O)O	3265.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TBDMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3160.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,1TBDMS,isomer #5	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3228.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #1	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3403.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3509.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3405.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #2	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O	3455.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #3	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #4	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3422.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #5	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3464.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #6	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3382.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #7	CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #8	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3430.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,2TBDMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O	3558.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #1	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3635.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #1	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3338.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.7	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #10	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #11	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3585.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #11	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	3396.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #12	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3639.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #12	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3378.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #13	CSCC(C(=O)NCCC(=O)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	3743.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #13	CSCC(C(=O)NCCC(=O)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	3403.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #14	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3777.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #14	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3381.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #2	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.4	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #3	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3601.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #3	CSCC(NC(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.6	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3601.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #4	CSCC(C(=O)NCCC(=O)O)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.7	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #5	CSCC(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)C(=O)NCCC(=O)O	3768.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #5	CSCC(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)C(=O)NCCC(=O)O	3361.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #6	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3663.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #6	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3328.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #7	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3585.1	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #7	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #8	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3623.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #8	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3369.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3774.8	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,3TBDMS,isomer #9	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3376.7	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #1	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3767.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #1	CSCC(C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3532.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #10	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.5	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #10	CSCC(NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.2	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[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)[Si](C)(C)C(C)(C)C	3981.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #11	CSCC(C(=O)N(CCC(=O)O)[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)[Si](C)(C)C(C)(C)C	3601.5	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #2	CSCC(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)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3961.2	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #2	CSCC(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)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	3543.4	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3803.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #3	CSCC(NC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3515.6	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #4	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3774.3	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #4	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3549.3	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #5	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #5	CSCC(C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3544.8	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #6	CSCC(C(=O)NCCC(=O)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	3953.9	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #6	CSCC(C(=O)NCCC(=O)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	3570.9	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #7	CSCC(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)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3979.6	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #7	CSCC(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)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	3553.1	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #8	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3814.4	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #8	CSCC(C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3557.6	Standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #9	CSCC(C(=O)NCCC(=O)O[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)[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
gamma-Glutamyl-S-methylcysteinyl-beta-alanine,4TBDMS,isomer #9	CSCC(C(=O)NCCC(=O)O[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)[Si](C)(C)C(C)(C)C	3576.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-8691000000-e7753781aa5181ef6a26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine GC-MS (2 TMS) - 70eV, Positive	splash10-024u-9705300000-c9a928905b6d1f8f80da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 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 - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 10V, Positive-QTOF	splash10-01bi-3298000000-8c3eb0cc6f28d378e567	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 20V, Positive-QTOF	splash10-006x-9360000000-87432293304f2fa12ac5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 40V, Positive-QTOF	splash10-0096-9200000000-e280ed03a2a48685a4f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 10V, Negative-QTOF	splash10-0002-9033000000-b645862cb6bb7759fb8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 20V, Negative-QTOF	splash10-0002-9150000000-271d90e66b9c10bde890	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 40V, Negative-QTOF	splash10-0002-9100000000-cc814ff31b58c0355795	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 10V, Negative-QTOF	splash10-01c0-0079000000-83a5763c085b3ccc3e79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 20V, Negative-QTOF	splash10-00dl-1980000000-853f61f20f04328c8601	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 40V, Negative-QTOF	splash10-000f-9400000000-c3a87cad497d8719f587	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 10V, Positive-QTOF	splash10-000l-7119000000-175742e35813c334ae26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 20V, Positive-QTOF	splash10-0006-9530000000-8bd83465f022e7833ae9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyl-S-methylcysteinyl-beta-alanine 40V, Positive-QTOF	splash10-008c-9400000000-de4fb4764438c579630e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019111

KNApSAcK ID

C00056351

Chemspider ID

35014815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752665

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for gamma-Glutamyl-S-methylcysteinyl-beta-alanine (HMDB0039504)

MOL for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

3D MOL for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

3D SDF for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

3D-SDF for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

PDB for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

3D PDB for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

SMILES for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

INCHI for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

Structure for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

3D Structure for HMDB0039504 (gamma-Glutamyl-S-methylcysteinyl-beta-alanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra