MiMeDB: Showing metabocard for Oxidized glutathione (MMDBc0047940)

Not Available

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
    2.6534   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.7062   -3.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  8 37  1  0  0  0  0
  9 38  2  0  0  0  0
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 16 22  1  0  0  0  0
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 17 31  1  0  0  0  0
 18 24  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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 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

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
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   -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
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   -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
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   -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
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   -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
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   -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
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
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 21 22  2  0
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 13 24  1  0
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  8 31  1  0
 31 32  2  0
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  2 38  1  0
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  3 44  1  0
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  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
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 19 60  1  6
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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
    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
    2.6534   -2.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943   -6.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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    4.1553   -6.8517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0900000000-c8147955c6b355f0fc5c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0910000000-3e6195d480fbfe87b449	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0uki-0290000000-04456f914411a2ecbe4f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4i-0039210000-772eee67ad10a2d98fa7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-08fr-1957008000-f8812fd72d475ecd2693	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0000109000-65d563bcfc551b4a7abd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0003309000-7555effd0b74737b9d2f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0259201000-2cd328143ce713c285d9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05d0-0493000000-93bd088394049a484b9d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001r-0190000000-88b871b5a3f668f4b3a1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0a59-0019811000-b24651cf6fc55de750b8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-053s-0495300000-69ab8e397b7a546ecd3f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-053r-0007920000-39da34018ceb610daa32	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0000009000-9cde769e8905f413f7e3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0000009000-4e3c9569882ab5507bf2	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0bu0-0269627000-563a5642bd80b3ade7e7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0000009000-5a6c9f84f565fed51304	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0013009000-1867be9890f3ad9e8724	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0401019000-48fe7693149301cc4d47	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-8901000000-69744ab568a68f43a5da	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0btc-5739216000-b6e7a7ac62adb85e909e	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0292-1000291000-9683d81eec1eab3f9883	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u0-8214980000-1738ea6e3b4537936eee	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057i-9534520000-7ef32e723a98599c32d7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0147096000-e516803ef5124daee1a7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-2497151000-ef5ab8f9bbe20555f37c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-9411230000-cc41719d1e717d214643	2015-09-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

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	Data Source	Reference
MMDBr0000561	Glutathione	L-Cysteine	Not Available	VMH; KEGG	15189131 932033
MMDBr0001381	Dehydroascorbic acid	Ascorbic acid	Not Available	VMH	15970797 16399380
MMDBr0001382	Oxidized glutathione	Glutathione	glutathione reductase	VMH	10708558
MMDBr0001383	Oxidized glutathione	Glutathione	glutathione reductase	VMH; KEGG	30371894
MMDBr0001384	Glutathione	Oxidized glutathione	Not Available	VMH	15802613 17015272 17015273
MMDBr0001385	Glutathione	Oxidized glutathione	glutathione peroxidase 1	VMH; KEGG	30371894
MMDBr0001386	Glutathione	Oxidized glutathione	glutathione peroxidase 1	VMH; KEGG	30371894
MMDBr0002437	Glutathione	Oxidized glutathione	glutathione reductase	VMH	10781871 12821209 237878 31912 4380255 8981046 9621574
MMDBr0002438	Glutathione	Oxidized glutathione	glutathione reductase	VMH	10781871 12821209 237878 31912 4380255 8981046 9621574
MMDBr0006740	Glutathione	Oxidized glutathione	Not Available	VMH	30371894
MMDBr0007852	Glutathione	Oxidized glutathione	Not Available	VMH	30371894
MMDBr0009395	5(S)-Hydroperoxyeicosatetraenoic acid	5-HETE	glutathione peroxidase 1	VMH; KEGG	30371894
MMDBr0009397	5(S)-Hydroperoxyeicosatetraenoic acid	5-HETE	glutathione peroxidase 1	VMH; KEGG	30371894
MMDBr0009405	Oxidized glutathione	15S-Hydroperoxyeicosatetraenoate	glutathione peroxidase 1	VMH; KEGG	30371894
MMDBr0009421	12(S)-HPETE	12-Hydroxyeicosatetraenoate	arachidonate 12-lipoxygenase	VMH	30371894
MMDBr0009422	12(S)-HPETE	12-Hydroxyeicosatetraenoate	arachidonate 12-lipoxygenase	VMH	30371894
MMDBr0009427	Glutathione	Oxidized glutathione	arachidonate 12-lipoxygenase	VMH	30371894
MMDBr0010864	Glutathione	Oxidized glutathione	Not Available	VMH	30371894
MMDBr0010921	Glutathione	Oxidized glutathione	Not Available	VMH	30371894
MMDBr0010922	Glutathione	Oxidized glutathione	Not Available	VMH	30371894

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	Firmicutes	294	Human feces; Pig ; Human ; Human sputum; Human saliva; Human urine; Human supragingival plaque; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Proteobacteria	156	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	83	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	Bacteroidetes	93	Human feces; Human appendix biopsy; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	5	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	3		Metabolic reconstruction
Bacteria	Tenericutes	8	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	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 ]
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Showing metabocard for Oxidized glutathione (MMDBc0047940)

MOL for #<Metabolite:0x00007fdb34e47c00>

3D MOL for #<Metabolite:0x00007fdb34e47c00>

3D SDF for #<Metabolite:0x00007fdb34e47c00>

3D-SDF for #<Metabolite:0x00007fdb34e47c00>

PDB for #<Metabolite:0x00007fdb34e47c00>

3D PDB for #<Metabolite:0x00007fdb34e47c00>

SMILES for #<Metabolite:0x00007fdb34e47c00>

INCHI for #<Metabolite:0x00007fdb34e47c00>

Structure for #<Metabolite:0x00007fdb34e47c00>

3D Structure for #<Metabolite:0x00007fdb34e47c00>