MiMeDB: Showing metabocard for Oxidized glutathione (MMDBc0047940)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:17:22 UTC

Update Date

2024-10-10 00:12:05 UTC

Metabolite ID

MMDBc0047940

Metabolite Identification

Common Name

Oxidized glutathione

Description

Oxidized glutathione, also known as glutathione disulfide or GSSG, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by the formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. In humans, oxidized glutathione is involved in the metabolic disorder called leukotriene C4 synthesis deficiency pathway. Outside of the human body, oxidized glutathione has been detected, but not quantified in several different foods, such as leeks, star anises, mamey sapotes, climbing beans, and common persimmons. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. Glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. 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 I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione into S-D-lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-lactoyl-glutathione into glutathione and D-lactate.

Structure

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


  Mrv1652304292016582D          

 40 39  0  0  1  0            999 V2000
    6.9943   -5.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -4.3081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -7.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9943   -2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0685   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -7.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7495   -6.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4435   -6.4351    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 23  2  0  0  0  0
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  5 27  2  0  0  0  0
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 17 31  1  0  0  0  0
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 35 19  1  1  0  0  0
 36 20  1  6  0  0  0
 21 23  1  0  0  0  0
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 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END

HMDB0003337
     RDKit          3D
Oxidized glutathione
 72 71  0  0  0  0  0  0  0  0999 V2000
    6.7317    0.4869   -1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.2561   -0.6242 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060   -1.7103   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -2.0747    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.6544    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.2727   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.6699    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.2400    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -2.2523    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0700   -0.4393    1.4160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.5511   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.3443   -0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7358    0.7214   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    1.5512   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9306    1.9064   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0345   -3.4826   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8755   -3.9467    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -5.7807    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0488    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.0238    2.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.2295    0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    2.3457    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.6664    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.1233    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.5730    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.0977   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    0.5110   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562   -0.7001   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    1.3756   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    0.4279   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    0.2064    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2984   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -2.1079    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -3.2246    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.7440    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9683    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.1219   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -3.2600    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3744    3.0205    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    0.5915    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9719    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -3.8497   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -3.5269   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -6.4108    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.4006   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.0125    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.2538    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    4.2712    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.5195    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  8  9  1  0
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  4 47  1  0
  7 48  1  0
  8 49  1  6
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  9 51  1  0
 12 52  1  0
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 27 65  1  0
 27 66  1  0
 30 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 37 71  1  0
 40 72  1  0
M  END


  Mrv1652304292016582D          

 40 39  0  0  1  0            999 V2000
    6.9943   -5.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -4.3081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2824   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7403   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9943   -2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -6.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -3.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5798   -6.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -6.4351    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 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 37  2  0  0  0  0
  8 37  1  0  0  0  0
  9 38  2  0  0  0  0
 10 38  1  0  0  0  0
 11 39  2  0  0  0  0
 12 39  1  0  0  0  0
 13 40  2  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 35 19  1  1  0  0  0
 36 20  1  6  0  0  0
 21 23  1  0  0  0  0
 21 25  1  1  0  0  0
 22 24  1  0  0  0  0
 22 26  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047940

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](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)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
YPZRWBKMTBYPTK-BJDJZHNGSA-N

> <FORMULA>
C20H32N6O12S2

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.151961898

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.46704569941549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-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>
317.64000000000004

> <JCHEM_REFRACTIVITY>
136.65439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione disulfide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003337
     RDKit          3D
Oxidized glutathione
 72 71  0  0  0  0  0  0  0  0999 V2000
    6.7317    0.4869   -1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.2561   -0.6242 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060   -1.7103   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -2.0747    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.6544    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.2727   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.6699    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.2400    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -2.2523    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -2.2461    0.9323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.4393    1.4160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.5511   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.3443   -0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7358    0.7214   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    1.5512   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.9923   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    1.9064   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7516    2.8130   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    3.1200   -0.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7496    3.7572    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7904    1.8401    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128    1.1483   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142    1.4268    1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.0566   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -1.3185   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.1213   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -3.4826   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -4.4266    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -3.9467    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -5.7807    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0488    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.0238    2.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.2295    0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    2.3457    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.6664    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.1233    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.5730    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.0977   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    0.5110   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562   -0.7001   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    1.3756   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    0.4279   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    0.2064    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2984   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -2.1079    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -3.2246    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.7440    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9683    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.1219   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -3.2600    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -2.1871    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.6241    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2983   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.9715   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.3728    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    2.4486    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.0212    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.4092   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    3.7568   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966    3.7800   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541    4.5141    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744    3.0205    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    0.5915    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9719    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -3.8497   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -3.5269   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -6.4108    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.4006   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.0125    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.2538    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    4.2712    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.5195    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  1  0
 38 39  2  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 23 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 37 71  1  0
 40 72  1  0
M  END

HEADER    PROTEIN                                 29-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-20         0                                  
HETATM    1  S   UNK     0      13.056  -9.597   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      13.056  -8.042   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      15.778 -14.346   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.778  -3.358   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.727 -10.375   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.727  -7.248   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.749 -10.375   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.078 -12.709   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.830  -7.248   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.159  -4.914   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.282  -7.248   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.953  -4.914   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.428 -10.375   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.115 -12.709   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      13.056 -12.790   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      13.056  -4.914   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.108 -12.012   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      17.108  -5.692   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       7.595  -3.358   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       7.757 -14.346   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.466 -12.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.385  -5.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.778 -12.709   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.778  -4.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.466 -10.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.385  -7.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.727 -12.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.727  -5.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.414 -12.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.333  -4.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.436 -12.709   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.436  -4.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.004  -5.692   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.086 -12.012   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.595  -4.914   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.757 -12.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.749 -12.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.830  -5.692   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.282  -5.692   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.428 -12.012   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1   26                                                       
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   38                                                            
CONECT   11   39                                                            
CONECT   12   39                                                            
CONECT   13   40                                                            
CONECT   14   40                                                            
CONECT   15   21   27                                                       
CONECT   16   22   28                                                       
CONECT   17   23   31                                                       
CONECT   18   24   32                                                       
CONECT   19   35                                                            
CONECT   20   36                                                            
CONECT   21   15   23   25                                                  
CONECT   22   16   24   26                                                  
CONECT   23    3   17   21                                                  
CONECT   24    4   18   22                                                  
CONECT   25    1   21                                                       
CONECT   26    2   22                                                       
CONECT   27    5   15   29                                                  
CONECT   28    6   16   30                                                  
CONECT   29   27   34                                                       
CONECT   30   28   33                                                       
CONECT   31   17   37                                                       
CONECT   32   18   38                                                       
CONECT   33   30   35                                                       
CONECT   34   29   36                                                       
CONECT   35   19   33   39                                                  
CONECT   36   20   34   40                                                  
CONECT   37    7    8   31                                                  
CONECT   38    9   10   32                                                  
CONECT   39   11   12   35                                                  
CONECT   40   13   14   36                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0003337
HETATM    1  N1  UNL     1       6.732   0.487  -1.253  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.755  -0.256  -0.624  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.506  -1.710  -0.396  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.366  -2.075   0.466  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.029  -1.654   0.039  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.836  -1.273  -1.141  1.00  0.00           O  
HETATM    7  N2  UNL     1       3.928  -1.670   0.968  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.565  -1.240   0.529  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.662  -2.252   1.174  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.061  -2.246   0.932  1.00  0.00           S  
HETATM   11  S2  UNL     1      -1.070  -0.439   1.416  1.00  0.00           S  
HETATM   12  C7  UNL     1      -1.290   0.551  -0.057  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.506   0.344  -0.825  1.00  0.00           C  
HETATM   14  N3  UNL     1      -3.736   0.721  -0.158  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.662   1.551  -0.810  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.457   1.992  -1.963  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.931   1.906  -0.093  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.752   2.813  -0.948  1.00  0.00           C  
HETATM   19  C12 UNL     1      -8.048   3.120  -0.232  1.00  0.00           C  
HETATM   20  N4  UNL     1      -7.750   3.757   1.017  1.00  0.00           N  
HETATM   21  C13 UNL     1      -8.790   1.840   0.030  1.00  0.00           C  
HETATM   22  O3  UNL     1      -9.113   1.148  -0.974  1.00  0.00           O  
HETATM   23  O4  UNL     1      -9.114   1.427   1.308  1.00  0.00           O  
HETATM   24  C14 UNL     1      -2.767  -1.057  -1.286  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.985  -1.319  -2.495  1.00  0.00           O  
HETATM   26  N5  UNL     1      -2.798  -2.121  -0.369  1.00  0.00           N  
HETATM   27  C15 UNL     1      -3.034  -3.483  -0.802  1.00  0.00           C  
HETATM   28  C16 UNL     1      -3.059  -4.427   0.345  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.876  -3.947   1.498  1.00  0.00           O  
HETATM   30  O7  UNL     1      -3.269  -5.781   0.198  1.00  0.00           O  
HETATM   31  C17 UNL     1       2.308   0.049   1.255  1.00  0.00           C  
HETATM   32  O8  UNL     1       2.610   0.024   2.500  1.00  0.00           O  
HETATM   33  N6  UNL     1       1.797   1.230   0.723  1.00  0.00           N  
HETATM   34  C18 UNL     1       1.633   2.346   1.664  1.00  0.00           C  
HETATM   35  C19 UNL     1       2.960   2.666   2.215  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.972   2.123   1.760  1.00  0.00           O  
HETATM   37  O10 UNL     1       3.046   3.573   3.236  1.00  0.00           O  
HETATM   38  C20 UNL     1       9.072  -0.098  -1.303  1.00  0.00           C  
HETATM   39  O11 UNL     1       9.247   0.511  -2.362  1.00  0.00           O  
HETATM   40  O12 UNL     1      10.156  -0.700  -0.642  1.00  0.00           O  
HETATM   41  H1  UNL     1       6.450   1.376  -0.835  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.674   0.428  -2.289  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.881   0.206   0.414  1.00  0.00           H  
HETATM   44  H4  UNL     1       7.430  -2.298  -1.361  1.00  0.00           H  
HETATM   45  H5  UNL     1       8.483  -2.108   0.038  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.396  -3.225   0.527  1.00  0.00           H  
HETATM   47  H7  UNL     1       6.573  -1.744   1.508  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.049  -1.968   1.932  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.430  -1.122  -0.502  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.149  -3.260   0.875  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.949  -2.187   2.291  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.136   1.624   0.265  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.398   0.298  -0.736  1.00  0.00           H  
HETATM   54  H14 UNL     1      -2.455   0.972  -1.811  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.907   0.373   0.801  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.599   2.449   0.810  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.519   1.021   0.165  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.911   2.409  -1.972  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.161   3.757  -1.096  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.697   3.780  -0.891  1.00  0.00           H  
HETATM   61  H21 UNL     1      -7.054   4.514   0.920  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.374   3.020   1.649  1.00  0.00           H  
HETATM   63  H23 UNL     1      -9.638   0.592   1.443  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.729  -1.972   0.640  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.312  -3.850  -1.550  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.053  -3.527  -1.255  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.467  -6.411   0.188  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.545   1.401  -0.261  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.919   2.013   2.462  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.265   3.254   1.163  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.772   4.271   3.340  1.00  0.00           H  
HETATM   72  H32 UNL     1      10.335  -0.520   0.349  1.00  0.00           H  
CONECT    1    2   41   42
CONECT    2    3   38   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7    8   48
CONECT    8    9   31   49
CONECT    9   10   50   51
CONECT   10   11
CONECT   11   12
CONECT   12   13   52   53
CONECT   13   14   24   54
CONECT   14   15   55
CONECT   15   16   16   17
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   21   60
CONECT   20   61   62
CONECT   21   22   22   23
CONECT   23   63
CONECT   24   25   25   26
CONECT   26   27   64
CONECT   27   28   65   66
CONECT   28   29   29   30
CONECT   30   67
CONECT   31   32   32   33
CONECT   33   34   68
CONECT   34   35   69   70
CONECT   35   36   36   37
CONECT   37   71
CONECT   38   39   39   40
CONECT   40   72
END

HMDB0003337
     RDKit          3D
Oxidized glutathione
 72 71  0  0  0  0  0  0  0  0999 V2000
    6.7317    0.4869   -1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.2561   -0.6242 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060   -1.7103   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -2.0747    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -1.6544    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.2727   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -1.6699    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.2400    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -2.2523    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -2.2461    0.9323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.4393    1.4160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.5511   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.3443   -0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7358    0.7214   -0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    1.5512   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.9923   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    1.9064   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7516    2.8130   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0481    3.1200   -0.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7496    3.7572    1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7904    1.8401    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128    1.1483   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142    1.4268    1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.0566   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -1.3185   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.1213   -0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -3.4826   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -4.4266    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -3.9467    1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -5.7807    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.0488    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.0238    2.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    1.2295    0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    2.3457    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.6664    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.1233    1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.5730    3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.0977   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    0.5110   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562   -0.7001   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    1.3756   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740    0.4279   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    0.2064    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.2984   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -2.1079    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -3.2246    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.7440    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9683    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.1219   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -3.2600    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -2.1871    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    1.6241    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.2983   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.9715   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.3728    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    2.4486    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.0212    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.4092   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    3.7568   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966    3.7800   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0541    4.5141    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744    3.0205    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    0.5915    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9719    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -3.8497   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528   -3.5269   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -6.4108    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.4006   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.0125    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.2538    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    4.2712    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.5195    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  1  0
 38 39  2  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 23 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 37 71  1  0
 40 72  1  0
M  END

Synonyms

Value	Source
Glutathione disulphide	ChEBI
GSSG	ChEBI
Oxidised glutathione	ChEBI
OXIDIZED glutathione disulfide	ChEBI
Oxiglutatione	ChEBI
Glutathione	Kegg
Glutathione disulfide	Generator
OXIDIZED glutathione disulphide	Generator
Disulfide, glutathione	MeSH
Glutathione disulfide, ion(1-)	MeSH
Glutathione, oxidized	MeSH
Oxidized glutathione	ChEBI
Glutathione-S-S-glutathione	HMDB
Glutathione-SSG	HMDB
Oxidized L-glutathione	HMDB
Selenoglutathione	HMDB

Molecular Formula

C₂₀H₃₂N₆O₁₂S₂

Average Mass

612.631

Monoisotopic Mass

612.151961898

IUPAC Name

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

Traditional Name

glutathione disulfide

CAS Registry Number

27025-41-8

SMILES

N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](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)/t9-,10-,11-,12-/m0/s1

InChI Key

YPZRWBKMTBYPTK-BJDJZHNGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Amino acid or derivatives
Amino acid
Dialkyldisulfide
Organic disulfide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Amine
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Primary amine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:17858 )
glutathione derivative (CHEBI:17858 )

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	58.47 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

Not Available

Biological Properties

Cellular Locations

Extracellular
Mitochondria

Biospecimen Locations

Blood
Brain
Cerebrospinal Fluid (CSF)
Epidermis
Erythrocyte
Feces
Fibroblasts
Leukocyte
Liver
Pancreas
Placenta
Platelet
Saliva
Urine

Tissue Locations

Brain
Epidermis
Erythrocyte
Fibroblasts
Leukocyte
Liver
Pancreas
Placenta
Platelet

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191867	Glutathione reductase, mitochondrial	Unknown	P00390	Homo sapiens
MMDBp0191951	Peroxiredoxin-6	Enzyme	P30041	Homo sapiens
MMDBp0192110	Aminopeptidase N	Unknown	P15144	Homo sapiens
MMDBp0192429	Glutathione peroxidase 7	Enzyme	Q96SL4	Homo sapiens
MMDBp0192430	Epididymal secretory glutathione peroxidase	Enzyme	O75715	Homo sapiens
MMDBp0192442	Glutathione S-transferase omega-1	Enzyme	P78417	Homo sapiens
MMDBp0192445	Glutathione peroxidase 6	Enzyme	P59796	Homo sapiens
MMDBp0192448	Glutathione peroxidase 1	Enzyme	P07203	Homo sapiens
MMDBp0192449	Phospholipid hydroperoxide glutathione peroxidase, mitochondrial	Enzyme	P36969	Homo sapiens
MMDBp0192450	Glutathione peroxidase 3	Enzyme	P22352	Homo sapiens
MMDBp0192451	Glutathione S-transferase omega-2	Enzyme	Q9H4Y5	Homo sapiens
MMDBp0192453	Glutathione peroxidase 2	Enzyme	P18283	Homo sapiens
MMDBp0194167	Thioredoxin domain-containing protein 12	Enzyme	O95881	Homo sapiens
MMDBp0196824	Probable glutathione peroxidase 8	Unknown	Q8TED1

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018400	Oxidized glutathione	Glutathione	Glutathione reductase	Reduction	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Alzheimer's disease		Association	Human Saliva	HMDB	23857558
Canavan disease	Slight Increase	Association	Human Blood	HMDB	16139832
Frontotemporal dementia		Association	Human Saliva	HMDB	23857558
Multiple sclerosis	Slight Increase	Association	Human Cerebrospinal Fluid (CSF)	HMDB	12938853
Schizophrenia	Increased	Association	Human Blood	HMDB	23823132
Temporomandibular joint disorder	Slight Increase	Association	Human Saliva	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	274	Human feces; Pig ; Human ; Human sputum; Human saliva; Human urine; Human supragingival plaque; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	149	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Actinobacteria	15	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human subgingival plaque; Human mucosa; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	68	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human subgingival plaque; Human mucosa; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	93	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	7	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	5	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	20	Human feces; Pig ; Human ; Human sputum; Human saliva; Human urine; Human supragingival plaque; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	8	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs	U.S. Environmental Protection Agency	CompTox
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified							HMDB
Human Saliva	Detected and Quantified	0.39	0.18	uM	Adult (>18 years old)	Male	Alzheimer's disease	HMDB	23857558
Human Blood	Detected and Quantified	1.98	0.41	uM	Adult (>18 years old)	Both	Canavan disease	HMDB	16139832
Human Saliva	Detected and Quantified	0.58	0.47	uM	Adult (>18 years old)	Male	Frontotemporal lobe dementia	HMDB	23857558
Human Saliva	Detected and Quantified	2.91	4.90	uM	Adult (>18 years old)	Both	Lewy body disease	HMDB	23857558
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.044	0.01	uM	Adult (>18 years old)	Not Specified	Multiple sclerosis	HMDB	12938853
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.065	0.01	uM	Adult (>18 years old)	Not Specified	Multiple sclerosis	HMDB	12938853
Human Blood	Detected and Quantified	27.94	23.19	uM	Adult (>18 years old)	Both	Schizophrenia	HMDB	23823132
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.041	0.01	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	12938853
Human Saliva	Detected and Quantified	0.88	0.43	uM	Adult (>18 years old)	Female	Normal	HMDB	23857558
Human Blood	Detected and Quantified	1.69	0.38	uM	Adult (>18 years old)	Both	Normal	HMDB	16139832
Human Blood	Detected and Quantified	19.96	24.82	uM	Adult (>18 years old)	Both	Normal	HMDB	23823132
Human Saliva	Detected and Quantified	0.434	0.405	uM	Adult (>18 years old)	Both	Temporomandibular joint disorder (TMD)	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.0156	0.0359	uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.207	0.264	uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.216	0.250	uM	Adult (>18 years old)	Both	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.249	0.397	uM	Adult (>18 years old)	Both	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.349	0.436	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.350	1.05	uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	0.350	1.05	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Brain	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Erythrocyte	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Leukocyte	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0003337

DrugBank ID

DB03310

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023147

KNApSAcK ID

Not Available

Chemspider ID

58835

KEGG Compound ID

C00127

BioCyc ID

OXIDIZED-GLUTATHIONE

BiGG ID

Not Available

Wikipedia Link

Glutathione disulfide

METLIN ID

Not Available

PubChem Compound

65359

PDB ID

Not Available

ChEBI ID

17858

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sofic E, Lange KW, Jellinger K, Riederer P: Reduced and oxidized glutathione in the substantia nigra of patients with Parkinson's disease. Neurosci Lett. 1992 Aug 17;142(2):128-30. doi: 10.1016/0304-3940(92)90355-b. [PubMed:1454205 ]
Board P, Nishida T, Gatmaitan Z, Che M, Arias IM: Erythrocyte membrane transport of glutathione conjugates and oxidized glutathione in the Dubin-Johnson syndrome and in rats with hereditary hyperbilirubinemia. Hepatology. 1992 Apr;15(4):722-5. doi: 10.1002/hep.1840150428. [PubMed:1551648 ]
Kondo T, Ohtsuka Y, Shimada M, Kawakami Y, Hiyoshi Y, Tsuji Y, Fujii H, Miwa S: Erythrocyte-oxidized glutathione transport in pyrimidine 5'-nucleotidase deficiency. Am J Hematol. 1987 Sep;26(1):37-45. doi: 10.1002/ajh.2830260105. [PubMed:2888306 ]
Slivka A, Spina MB, Cohen G: Reduced and oxidized glutathione in human and monkey brain. Neurosci Lett. 1987 Feb 10;74(1):112-8. doi: 10.1016/0304-3940(87)90061-9. [PubMed:3561870 ]
Srivastava SK, Beutler E: Oxidized glutathione levels in erythrocytes of glucose-6-phosphate-dehydrogenase-deficient subjects. Lancet. 1968 Jul 6;2(7558):23-4. doi: 10.1016/s0140-6736(68)92892-4. [PubMed:4172687 ]
Tohgi H, Abe T, Saheki M, Hamato F, Sasaki K, Takahashi S: Reduced and oxidized forms of glutathione and alpha-tocopherol in the cerebrospinal fluid of parkinsonian patients: comparison between before and after L-dopa treatment. Neurosci Lett. 1995 Jan 16;184(1):21-4. doi: 10.1016/0304-3940(94)11158-f. [PubMed:7739798 ]
Aukrust P, Svardal AM, Muller F, Lunden B, Berge RK, Ueland PM, Froland SS: Increased levels of oxidized glutathione in CD4+ lymphocytes associated with disturbed intracellular redox balance in human immunodeficiency virus type 1 infection. Blood. 1995 Jul 1;86(1):258-67. [PubMed:7795231 ]
Glazyrin AL, Kolesnikov SI, Safronov AYu: Histochemical localization of oxidized glutathione-catalysing enzymes in human term placenta. Histochem J. 1993 Jan;25(1):45-50. doi: 10.1007/BF00161043. [PubMed:8432663 ]
Yoshida T: Determination of reduced and oxidized glutathione in erythrocytes by high-performance liquid chromatography with ultraviolet absorbance detection. J Chromatogr B Biomed Appl. 1996 Apr 12;678(2):157-64. doi: 10.1016/0378-4347(95)00489-0. [PubMed:8738017 ]
Carru C, Zinellu A, Pes GM, Marongiu G, Tadolini B, Deiana L: Ultrarapid capillary electrophoresis method for the determination of reduced and oxidized glutathione in red blood cells. Electrophoresis. 2002 Jun;23(11):1716-21. doi: 10.1002/1522-2683(200206)23:11<1716::AID-ELPS1716>3.0.CO;2-A. [PubMed:12179993 ]
Calabrese V, Scapagnini G, Ravagna A, Bella R, Butterfield DA, Calvani M, Pennisi G, Giuffrida Stella AM: Disruption of thiol homeostasis and nitrosative stress in the cerebrospinal fluid of patients with active multiple sclerosis: evidence for a protective role of acetylcarnitine. Neurochem Res. 2003 Sep;28(9):1321-8. doi: 10.1023/a:1024984013069. [PubMed:12938853 ]
Muda P, Kampus P, Zilmer M, Zilmer K, Kairane C, Ristimae T, Fischer K, Teesalu R: Homocysteine and red blood cell glutathione as indices for middle-aged untreated essential hypertension patients. J Hypertens. 2003 Dec;21(12):2329-33. doi: 10.1097/00004872-200312000-00022. [PubMed:14654754 ]
Sakhi AK, Russnes KM, Smeland S, Blomhoff R, Gundersen TE: Simultaneous quantification of reduced and oxidized glutathione in plasma using a two-dimensional chromatographic system with parallel porous graphitized carbon columns coupled with fluorescence and coulometric electrochemical detection. J Chromatogr A. 2006 Feb 3;1104(1-2):179-89. doi: 10.1016/j.chroma.2005.11.129. [PubMed:16376913 ]
Tauler P, Sureda A, Cases N, Aguilo A, Rodriguez-Marroyo JA, Villa G, Tur JA, Pons A: Increased lymphocyte antioxidant defences in response to exhaustive exercise do not prevent oxidative damage. J Nutr Biochem. 2006 Oct;17(10):665-71. doi: 10.1016/j.jnutbio.2005.10.013. Epub 2005 Nov 28. [PubMed:16481153 ]
Satoh T, Yoshioka Y: Contribution of reduced and oxidized glutathione to signals detected by magnetic resonance spectroscopy as indicators of local brain redox state. Neurosci Res. 2006 May;55(1):34-9. doi: 10.1016/j.neures.2006.01.002. Epub 2006 Feb 24. [PubMed:16503064 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Oxidized glutathione (MMDBc0047940)

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