MiMeDB: Showing metabocard for Glutathione disulfide (MMDBc0030315)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:03:05 UTC

Update Date

2022-08-31 17:43:38 UTC

Metabolite ID

MMDBc0030315

Metabolite Identification

Common Name

Glutathione disulfide

Description

Glutathione (GSH) is a tripeptide with a gamma peptide linkage between the amine group of cysteine (which is attached by normal peptide linkage to a glycine) and the carboxyl group of the glutamate side-chain. It is an antioxidant, preventing damage to important cellular components caused by reactive oxygen species such as free radicals and peroxides. Glutathione is a cofactor for the enzyme glutathione peroxidase. Glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.; Glutathione disulfide (GSSG) is a disulfide derived from two glutathione molecules.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304202019312D          

 40 39  0  0  0  0            999 V2000
   31.2667   -9.8280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -10.6530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5536   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798  -12.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -13.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -7.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -13.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667   -8.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -12.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233  -11.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102   -8.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -7.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -14.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -14.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -14.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1247   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -13.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -15.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -13.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 34  2  0  0  0  0
  8 33  2  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 38  2  0  0  0  0
 12 37  2  0  0  0  0
 13 40  2  0  0  0  0
 14 39  2  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 30  1  0  0  0  0
 17 38  1  0  0  0  0
 18 29  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 40  1  0  0  0  0
 32 39  1  0  0  0  0
M  END


  Mrv1652304202019312D          

 40 39  0  0  0  0            999 V2000
   31.2667   -9.8280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -10.6530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5536   -8.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798  -12.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -16.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -13.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -7.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -9.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -13.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667   -8.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -12.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233  -11.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102   -8.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -7.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4102  -14.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -14.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1233   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -14.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1247   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4088  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9812  -13.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957  -15.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6943  -11.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6957   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8377  -12.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2667  -13.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5523   -8.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 34  2  0  0  0  0
  8 33  2  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 38  2  0  0  0  0
 12 37  2  0  0  0  0
 13 40  2  0  0  0  0
 14 39  2  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 30  1  0  0  0  0
 17 38  1  0  0  0  0
 18 29  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 40  1  0  0  0  0
 32 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030315

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)

> <INCHI_KEY>
YPZRWBKMTBYPTK-UHFFFAOYSA-N

> <FORMULA>
C20H32N6O12S2

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.151961898

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.43401956406052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-10.109054127323455

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0279192452272095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4383679148014101

> <JCHEM_PKA_STRONGEST_BASIC>
9.613061090727257

> <JCHEM_POLAR_SURFACE_AREA>
317.63999999999993

> <JCHEM_REFRACTIVITY>
136.65439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiglutatione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  S   UNK     0      58.365 -18.346   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      58.365 -19.886   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      62.366 -29.896   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.362 -15.266   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      66.367 -15.266   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      50.362 -22.966   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      59.698 -29.896   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      51.696 -17.576   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      65.033 -17.576   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      51.696 -20.656   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      55.697 -24.506   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      61.032 -13.726   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      57.031 -17.576   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      57.031 -25.276   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      58.365 -15.266   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      58.365 -22.966   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      54.363 -22.196   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      62.366 -16.036   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      53.030 -13.726   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      62.366 -26.816   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      61.032 -27.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.030 -15.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.698 -16.036   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.031 -22.196   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.698 -17.576   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      57.031 -20.656   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      54.363 -16.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.698 -26.816   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.699 -15.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.030 -22.966   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      55.697 -15.266   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      59.698 -25.276   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      51.696 -16.036   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.032 -29.126   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      65.033 -16.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.696 -22.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      61.032 -15.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.697 -22.966   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      58.365 -24.506   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      57.031 -16.036   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1   26                                                       
CONECT    3   34                                                            
CONECT    4   33                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   34                                                            
CONECT    8   33                                                            
CONECT    9   35                                                            
CONECT   10   36                                                            
CONECT   11   38                                                            
CONECT   12   37                                                            
CONECT   13   40                                                            
CONECT   14   39                                                            
CONECT   15   23   40                                                       
CONECT   16   24   39                                                       
CONECT   17   30   38                                                       
CONECT   18   29   37                                                       
CONECT   19   22                                                            
CONECT   20   21                                                            
CONECT   21   20   28   34                                                  
CONECT   22   19   27   33                                                  
CONECT   23   15   25   37                                                  
CONECT   24   16   26   38                                                  
CONECT   25    1   23                                                       
CONECT   26    2   24                                                       
CONECT   27   22   31                                                       
CONECT   28   21   32                                                       
CONECT   29   18   35                                                       
CONECT   30   17   36                                                       
CONECT   31   27   40                                                       
CONECT   32   28   39                                                       
CONECT   33    4    8   22                                                  
CONECT   34    3    7   21                                                  
CONECT   35    5    9   29                                                  
CONECT   36    6   10   30                                                  
CONECT   37   12   18   23                                                  
CONECT   38   11   17   24                                                  
CONECT   39   14   16   32                                                  
CONECT   40   13   15   31                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

Synonyms

Value	Source
(2S)-2-Azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate	HMDB
Glutathione disulfide	HMDB
GSSG	HMDB
L(-)-Glutathione(oxidized)	HMDB
Oxiglutatione	HMDB

Molecular Formula

C₂₀H₃₂N₆O₁₂S₂

Average Mass

612.631

Monoisotopic Mass

612.151961898

IUPAC Name

2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid

Traditional Name

oxiglutatione

CAS Registry Number

27025-41-8

SMILES

NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)

InChI Key

YPZRWBKMTBYPTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Dialkyldisulfide
Secondary carboxylic acid amide
Organic disulfide
Sulfenyl compound
Carboxylic acid
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-10	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	317.64 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	136.65 m³·mol⁻¹	ChemAxon
Polarizability	58.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0900000000-c8147955c6b355f0fc5c	2018-05-25	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0910000000-3e6195d480fbfe87b449	2018-05-25	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-2121090000-ae2cd04146f2eea049a5	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01q3-2111039000-a2c6d786111b549344fe	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0uki-0290000000-04456f914411a2ecbe4f	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0039210000-772eee67ad10a2d98fa7	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-08fr-1957008000-f8812fd72d475ecd2693	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0000109000-65d563bcfc551b4a7abd	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0003309000-7555effd0b74737b9d2f	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0259201000-2cd328143ce713c285d9	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05d0-0493000000-93bd088394049a484b9d	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001r-0190000000-88b871b5a3f668f4b3a1	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0a59-0019811000-b24651cf6fc55de750b8	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-053s-0495300000-69ab8e397b7a546ecd3f	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-053r-0007920000-39da34018ceb610daa32	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0000009000-9cde769e8905f413f7e3	2018-05-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0000009000-4e3c9569882ab5507bf2	2018-05-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02na-2011492000-e5bf21a4b84acc1cf18f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9002540000-c313b0aedf04e56ccf77	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9012110000-27ec93f3d13ce2136a4f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0147096000-d734e389344c1dc9b900	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0lxx-1597071000-aba0237f549185706415	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9501140000-204a269186f92e44ac10	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2018-05-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Arsenate Detoxification

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0013036	Glutathione	Glutathione disulfide	Glutathione reductase	Reduction	RHEA	34755880
MMDBr0013037	Glutathione	Glutathione disulfide	Glutathione reductase	Reduction	RHEA	34755880
MMDBr0013573	Glutathione	Glutathione disulfide	Thioredoxin/glutathione peroxidase BtuE	Peroxidation	RHEA	34755880
MMDBr0014452	Glutathione	Glutathione disulfide	Glutathione S-transferase omega-like 1	Transferase	RHEA	34755880
MMDBr0016576	2-(glutathione-S-yl)-hydroquinone	Glutathione disulfide	Glutathionyl-hydroquinone reductase PcpF	Reduction	RHEA	34755880
MMDBr0016643	2,5-dichlorohydroquinone	Chloride ion	2,5-dichlorohydroquinone reductive dechlorinase	Synthesis	RHEA	34755880
MMDBr0016644	chlorohydroquinone	Chloride ion	2,5-dichlorohydroquinone reductive dechlorinase	Synthesis	RHEA	34755880
MMDBr0016846	2,3,6-trichlorohydroquinone	2,3,5,6-tetrachlorohydroquinone	Tetrachloro-P-hydroquinone reductive dehalogenase	Dehalogenation	RHEA	34755880
MMDBr0016847	2,6-dichlorohydroquinone	2,3,6-trichlorohydroquinone	Tetrachloro-P-hydroquinone reductive dehalogenase	Dehalogenation	RHEA	34755880
MMDBr0024613	Glutathione	Water	Probable phospholipid hydroperoxide glutathione peroxidase	Oxidation	RHEA	34755880
MMDBr0025789	Glutathione	Water	Peroxiredoxin		RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	8	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human subgingival plaque	Unknown
Eukaryota/Fungi	Ascomycota	8
Bacteria	nah	1
Bacteria	Cyanobacteria	1
Bacteria	Firmicutes	4	Human ; Human feces; Human saliva
Viruses/Bamfordvirae	Nucleocytoviricota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0003337

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023147

KNApSAcK ID

Not Available

Chemspider ID

950

KEGG Compound ID

C00127

BioCyc ID

Not Available

BiGG ID

33951

Wikipedia Link

Glutathione disulfide

METLIN ID

6893

PubChem Compound

975

PDB ID

Not Available

ChEBI ID

17858

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Glutathione disulfide (MMDBc0030315)

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