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Glutathione

PubChem CID
124886
Structure
Glutathione_small.png
Glutathione_3D_Structure.png
Glutathione__Crystal_Structure.png
Molecular Formula
Synonyms
  • glutathione
  • 70-18-8
  • L-Glutathione
  • L-Glutathione reduced
  • Glutathion
Molecular Weight
307.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-06-08
  • Modify:
    2024-12-28
Description
Glutathione is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a geroprotector, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).
A tripeptide with many roles in cells. It conjugates to drugs to make them more soluble for excretion, is a cofactor for some enzymes, is involved in protein disulfide bond rearrangement and reduces peroxides.
Glutathione is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
See also: Glutathione sodium (is active moiety of); Glutathione; nonapeptide-1 (component of) ... View More ...

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glutathione.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 4
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CCDC Number
Associated Article
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-gGlu-Cys-Gly-OH
Sequence
XCG
HELM
PEPTIDE1{[Ggu].C.G}$$$$
IUPAC
L-gamma-glutamyl-L-cysteinyl-glycine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

RWSXRVCMGQZWBV-WDSKDSINSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C10H17N3O6S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

70-18-8

3.3.2 Deprecated CAS

1109226-07-4, 1655518-50-5
1109226-07-4

3.3.3 European Community (EC) Number

3.3.4 UNII

3.3.5 ChEBI ID

3.3.6 ChEMBL ID

3.3.7 DrugBank ID

3.3.8 DSSTox Substance ID

3.3.9 HMDB ID

3.3.10 KEGG ID

3.3.11 Metabolomics Workbench ID

3.3.12 NCI Thesaurus Code

3.3.13 Nikkaji Number

3.3.14 NSC Number

3.3.15 PharmGKB ID

3.3.16 Pharos Ligand ID

3.3.17 RXCUI

3.3.18 Wikidata

3.3.19 Wikipedia

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • gamma L Glu L Cys Gly
  • gamma L Glutamyl L Cysteinylglycine
  • gamma-L-Glu-L-Cys-Gly
  • gamma-L-Glutamyl-L-Cysteinylglycine
  • Glutathione
  • Glutathione, Reduced
  • Reduced Glutathione

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
307.08380644 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
307.08380644 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
160Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
389
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Experimental Properties

4.2.1 Physical Description

Solid; [Merck Index] White powder; [Sigma-Aldrich MSDS]
Solid

4.2.2 Melting Point

195°C
PhysProp
195 °C

4.2.3 Solubility

292.5 mg/mL

4.2.4 LogP

-6.4

4.2.5 Collision Cross Section

161.18 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

163.44 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

164.59 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

166.87 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111
165.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
165 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
167.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

164.24 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

168.23 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]

167 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

167.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

164.8 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

162.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

162.8 Ų [M-H]-

164.8 Ų [M-2H+Na]-

167.1 Ų [M+Na]+

167.9 Ų [M+H]+

S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium | DOI:10.5281/zenodo.2658162

4.3 Chemical Classes

Biological Agents -> Amino Acids and Derivatives

4.3.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

4.3.2 Cosmetics

Reducing
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 1H NMR Spectra

1 of 3
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Spectra ID
Instrument Type
Varian
Frequency
500 MHz
Solvent
Water
pH
4.00
Shifts [ppm]:Intensity
2.52:85.87, 2.55:36.34, 2.17:50.68, 2.13:33.31, 3.77:41.25, 3.78:90.16, 2.19:13.27, 2.57:18.06, 4.20:58.91, 4.21:58.54, 2.97:25.68, 2.58:8.79, 2.47:11.55, 3.80:70.30, 2.15:89.70, 2.98:31.33, 2.95:22.68, 2.54:75.59, 2.13:32.54, 2.56:14.60, 2.16:100.00, 2.50:51.27, 4.18:20.34, 2.49:23.37, 2.58:10.93, 3.75:8.10, 4.22:20.27, 2.55:36.19, 3.81:25.33, 2.99:28.51, 2.60:5.09
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Instrument Name
Varian A-60D
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.2 13C NMR Spectra

1 of 4
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Spectra ID
Instrument Type
Bruker
Frequency
125 MHz
Solvent
Water
pH
7.00
Shifts [ppm]:Intensity
0.00:1.42, 46.13:16.58, 28.32:18.47, 34.11:17.17, 57.01:17.79, 176.73:5.25, 177.72:7.59, 178.89:4.12, 174.36:6.50, 28.95:19.00, 58.40:14.17
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Spectra ID
Frequency
400 MHz
Solvent
H2O
Shifts [ppm]
58.40, 174.36, 46.13, 176.72, 178.89, 28.32, 34.11, 28.95, 57.01, 177.72
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5.2 2D NMR Spectra

5.2.1 1H-13C NMR Spectra

2D NMR Spectra Type
1H-13C HSQC
Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
Water
pH
7.00
Shifts [ppm] (F2:F1):Intensity
3.77:57.17:0.64, 3.78:46.35:1.00, 2.15:29.06:0.96, 2.96:28.32:0.53, 2.55:34.05:0.49, 4.57:58.55:0.55
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5.3 Mass Spectrometry

5.3.1 GC-MS

1 of 11
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Spectra ID
Instrument Type
GC-EI-TOF
Ionization Mode
positive
Top 5 Peaks

156.0 100

147.0 19.42

157.0 13.81

230.0 5.91

158.0 4.90

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Notes
instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
2 of 11
View All
Spectra ID
Instrument Type
GC-EI-TOF
Ionization Mode
positive
Top 5 Peaks

156.0 100

147.0 19.72

157.0 13.91

230.0 6.41

258.0 4.90

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Notes
instrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies

5.3.2 MS-MS

1 of 9
View All
Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

129.998 100

307.967 91.15

76.063 41.37

84.066 31.86

299.297 30.09

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad
2 of 9
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Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

84.081 100

76.056 66

129.99 25

161.848 14.58

115.928 11.75

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad

5.3.3 LC-MS

1 of 3
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MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
308.0911
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
40 V
Top 5 Peaks

76.0228 100

84.0451 89.52

58.996 45.35

116.016 16.24

56.0505 10.78

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MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
308.0911
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
20 V
Top 5 Peaks

76.0228 100

162.0215 47.33

84.0449 33.41

116.0164 24.01

130.0497 20.23

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5.3.4 Other MS

1 of 3
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MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
306.28
Instrument
TQD, Waters
Instrument Type
Flow-injection QqQ/MS
Ionization
ESI
Ionization Mode
negative
Collision Energy
20
Top 5 Peaks

306 100

143 15.96

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MoNA ID
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
306.28
Instrument
TQD, Waters
Instrument Type
Flow-injection QqQ/MS
Ionization
ESI
Ionization Mode
negative
Collision Energy
10
Top 5 Peaks

306 100

305 3.28

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5.4 IR Spectra

5.4.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
The Matheson Company, Inc., East Rutherford, New Jersey
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Technique
Mull
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
G4705
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.4.2 ATR-IR Spectra

1 of 2
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Biochemical Laboratories
Catalog Number
G6212
Lot Number
78730
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Source of Sample
Aldrich
Catalog Number
G4705
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.5 Raman Spectra

Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Biochemical Laboratories
Catalog Number
G6212
Lot Number
78730
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Drug and Medication Information

8.1 Drug Indication

For nutritional supplementation, also for treating dietary shortage or imbalance

8.2 FDA National Drug Code Directory

8.3 Drug Labels

Drug and label
Active ingredient and drug
Homeopathic product and label

8.4 Clinical Trials

8.4.1 ClinicalTrials.gov

8.4.2 EU Clinical Trials Register

8.4.3 NIPH Clinical Trials Search of Japan

8.5 Biomarker Information

9 Pharmacology and Biochemistry

9.1 ATC Code

V - Various

V03 - All other therapeutic products

V03A - All other therapeutic products

V03AB - Antidotes

V03AB32 - Glutathione

9.2 Absorption, Distribution and Excretion

Absorption
Research suggests that glutathione is not orally bioactive, and that very little of oral glutathione tablets or capsules is actually absorbed by the body.

9.3 Mechanism of Action

Glutathione (GSH) participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It also plays a role in the hepatic biotransformation and detoxification process; it acts as a hydrophilic molecule that is added to other lipophilic toxins or wastes prior to entering biliary excretion. It participates in the detoxification of methylglyoxal, a toxic by-product of metabolism, mediated by glyoxalase enzymes. Glyoxalase I catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II catalyzes the conversion of S-D-Lactoyl Glutathione to Reduced Glutathione and D-lactate. Glyoxalase I catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II catalyzes the conversion of S-D-Lactoyl Glutathione to Reduced Glutathione and D-lactate. GSH is a cofactor of conjugation and reduction reactions that are catalyzed by glutathione S-transferase enzymes expressed in the cytosol, microsomes, and mitochondria. However, it is capable of participating in non-enzymatic conjugation with some chemicals, as it is hypothesized to do to a significant extent with n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450 reactive metabolite formed by toxic overdose of acetaminophen. Glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein sulfhydryl groups which would otherwise be toxically adducted. The preferred medical treatment to an overdose of this nature, whose efficacy has been consistently supported in literature, is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and allow a usable GSH pool.

9.4 Human Metabolite Information

9.4.1 Tissue Locations

  • All Tissues
  • Placenta

9.4.2 Cellular Locations

  • Cytoplasm
  • Endoplasmic reticulum
  • Extracellular
  • Mitochondria

9.4.3 Metabolite Pathways

9.5 Biochemical Reactions

10 Use and Manufacturing

10.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Sources/Uses
Main low molecular weight thiol found in living plant and animal cells; [Merck Index] A tripeptide with many roles in cells. It conjugates to drugs to make them more soluble for excretion, is a cofactor for some enzymes, is involved in protein disulfide bond rearrangement and reduces peroxides. [ChemIDplus]
Merck Index - O'Neil MJ, Heckelman PE, Dobbelaar PH, Roman KJ (eds). The Merck Index, An Encyclopedia of Chemicals, Drugs, and Biologicals, 15th Ed. Cambridge, UK: The Royal Society of Chemistry, 2013.
For nutritional supplementation, also for treating dietary shortage or imbalance

10.1.1 Use Classification

Cosmetics -> Reducing
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

10.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Glycine, L-.gamma.-glutamyl-L-cysteinyl-: ACTIVE

11 Safety and Hazards

11.1 Hazards Identification

11.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 82.5% (47 of 57) of all reports. Pictograms displayed are for 17.5% (10 of 57) of reports that indicate hazard statements.
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (15.8%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes

P203, P280, P318, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 57 reports by companies from 4 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 47 of 57 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 3 notifications provided by 10 of 57 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

11.1.2 Hazard Classes and Categories

Muta. 2 (15.8%)

11.1.3 Hazards Summary

Changes in leukocyte and platelet counts and causes weight loss in 21-day oral studies of mice; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

11.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Glycine, N-(N-L-.gamma.-glutamyl-L-cysteinyl)-
New Zealand EPA Inventory of Chemical Status
Glutathione: Does not have an individual approval but may be used under an appropriate group standard

11.3 Other Safety Information

Chemical Assessment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

12 Toxicity

12.1 Toxicological Information

12.1.1 Toxicity Summary

Glutathione (GSH) 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 catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II catalyzes the conversion of S-D-Lactoyl Glutathione to Reduced Glutathione and D-lactate. GSH is known as a cofactor in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is capable of participating in non-enzymatic conjugation with some chemicals, as it is hypothesized to do to a significant extent with n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450 reactive metabolite formed by toxic overdose of acetaminophen. Glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein sulfhydryl groups which would otherwise be toxically adducted. The preferred medical treatment to an overdose of this nature, whose efficacy has been consistently supported in literature, is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and allow a usable GSH pool.

12.1.2 Carcinogen Classification

Carcinogen Classification
No indication of carcinogenicity to humans (not listed by IARC).

12.1.3 Exposure Routes

Research suggests that glutathione is not orally bioactive, and that very little of oral glutathione tablets or capsules is actually absorbed by the body.

12.1.4 Acute Effects

12.1.5 Toxicity Data

ORL-MUS LD<sub>50</sub> 5000 mg/kg, IPR-MUS LD<sub>50</sub> 4020 mg/kg, SCU-MUS LD<sub>50</sub> 5000 mg/kg, IVN-RBT LD<sub>50</sub> > 2000 mg/kg, IMS-MUS LD<sub>50</sub> 4000 mg/kg

13 Associated Disorders and Diseases

14 Literature

14.1 Consolidated References

14.2 NLM Curated PubMed Citations

14.3 Springer Nature References

14.4 Thieme References

14.5 Wiley References

14.6 Nature Journal References

14.7 Chemical Co-Occurrences in Literature

14.8 Chemical-Gene Co-Occurrences in Literature

14.9 Chemical-Disease Co-Occurrences in Literature

15 Patents

15.1 Depositor-Supplied Patent Identifiers

15.2 WIPO PATENTSCOPE

15.3 Chemical Co-Occurrences in Patents

15.4 Chemical-Disease Co-Occurrences in Patents

15.5 Chemical-Gene Co-Occurrences in Patents

16 Interactions and Pathways

16.1 Protein Bound 3D Structures

16.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

16.2 Chemical-Target Interactions

16.3 Pathways

17 Biological Test Results

17.1 BioAssay Results

18 Taxonomy

WormJam Metabolites Local CSV for MetFrag | DOI:10.5281/zenodo.3403364
WormJam: A consensus C. elegans Metabolic Reconstruction and Metabolomics Community and Workshop Series, Worm, 6:2, e1373939, DOI:10.1080/21624054.2017.1373939
Zebrafish Pathway Metabolite MetFrag Local CSV (Beta) | DOI:10.5281/zenodo.3457553
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
A metabolome atlas of the aging mouse brain. Nat Commun. 2021 Oct 15;12(1):6021. DOI:10.1038/s41467-021-26310-y. PMID:34654818; PMCID:PMC8519999.
The Metabolome Atlas of the Aging Mouse Brain: https://mouse.atlas.metabolomics.us
A metabolome atlas of the aging mouse brain. Nat Commun. 2021 Oct 15;12(1):6021. DOI:10.1038/s41467-021-26310-y. PMID:34654818; PMCID:PMC8519999.
The Metabolome Atlas of the Aging Mouse Brain: https://mouse.atlas.metabolomics.us

19 Classification

19.1 MeSH Tree

19.2 NCI Thesaurus Tree

19.3 ChEBI Ontology

19.4 KEGG: Metabolite

19.5 KEGG: Drug

19.6 KEGG: ATC

19.7 KEGG: JP15

19.8 KEGG: Animal Drugs

19.9 WHO ATC Classification System

19.10 ChemIDplus

19.11 ChEMBL Target Tree

19.12 UN GHS Classification

19.13 EPA CPDat Classification

19.14 NORMAN Suspect List Exchange Classification

19.15 CCSBase Classification

19.16 EPA DSSTox Classification

19.17 EPA TSCA and CDR Classification

19.18 LOTUS Tree

19.19 MolGenie Organic Chemistry Ontology

20 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Glycine, N-(N-L-.gamma.-glutamyl-L-cysteinyl)-
    https://services.industrialchemicals.gov.au/search-assessments/
    Glycine, N-(N-L-.gamma.-glutamyl-L-cysteinyl)-
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    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
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  27. Natural Product Activity and Species Source (NPASS)
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