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Molecule
Glutathione Disulfide
CAS: 27025-41-8 · C20H32N6O12S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27025-41-8
- Molecular Formula
- C20H32N6O12S2
- Molecular Mass
- 612.64 g/mol
Identifiers
CAS Registry Number
27025-41-8
SMILES
N[C@@H](CCC(O)=N[C@@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)C(O)=NCC(=O)O)C(=O)O
InChI Key
YPZRWBKMTBYPTK-BJDJZHNGSA-N
InChI
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
Names and Synonyms
- Glutathione Disulfide Common Name
- Glycine, L-γ-glutamyl-L-cysteinyl-, bimol. (2→2′)-disulfide Synonym
- Glutamine, N,N′-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di-, L- Synonym
- Glutamine, N,N′-[dithiobis[1-[(carboxymethyl)carbamoyl]ethylene]]di- Synonym
- Glutathione-SSG Synonym
- GSSG Synonym
- Oxidized glutathione Synonym
- Glutathione, disulfide Synonym
- Glutathione, oxidized Synonym
- Glutathione-S-S-glutathione Synonym
- Oxidized L-glutathione Synonym
- Glutathione disulphide Synonym
- Sleep-promoting factor B Synonym
- Oxiglutatione Synonym
- Selenoglutathione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.64 g/mol | CAS Common Chemistry |
| 612.6400000000003 g/mol | RDKit | |
| 612.626 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glutathione_disulfide | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YPZRWBKMTBYPTK-BJDJZHNGSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Oxidized glutathione | CAS Common Chemistry |
| Glutathione disulfide | CAS Common Chemistry | |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 331.59999999999997 Ų | RDKit |
| 331.6 Ų | RDKit | |
| LogP | -0.5155999999999936 | RDKit |
| -0.5156 | RDKit | |
| Molar Refractivity | 147.44320000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 612.151962464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 612.64 g/mol. Edit any field — others recompute live.
