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Molecule
S-Nitrosoglutathione
CAS: 57564-91-7 · C10H16N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57564-91-7
- Molecular Formula
- C10H16N4O7S
- Molecular Mass
- 336.33 g/mol
Identifiers
CAS Registry Number
57564-91-7
SMILES
N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O
InChI Key
HYHSBSXUHZOYLX-WDSKDSINSA-N
InChI
InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1
Names and Synonyms
- S-Nitrosoglutathione Common Name
- Glycine, L-γ-glutamyl-S-nitroso-L-cysteinyl- Synonym
- Glycine, N-(N-L-γ-glutamyl-S-nitroso-L-cysteinyl)- Synonym
- L-γ-Glutamyl-S-nitroso-L-cysteinylglycine Synonym
- Nitrosoglutathione Synonym
- S-Nitrosoglutathione Synonym
- S-Nitrosylglutathione Synonym
- RVC 588 Synonym
- RVC 588 (peptide) Synonym
- SNOG Synonym
- S-Nitroso-L-glutathione Synonym
- GSNO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.33 g/mol | CAS Common Chemistry |
| 336.3260000000001 g/mol | RDKit | |
| 336.326 g/mol | RDKit | |
| 336.319 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Nitrosoglutathione | CAS Common Chemistry |
| Canonical SMILES | O=NSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYHSBSXUHZOYLX-WDSKDSINSA-N | CAS Common Chemistry |
| Name | Nitrosoglutathione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.22999999999996 Ų | RDKit |
| 195.23 Ų | RDKit | |
| LogP | -0.04069999999999918 | RDKit |
| -0.0407 | RDKit | |
| Molar Refractivity | 79.51660000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 336.0739698519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 336.33 g/mol. Edit any field — others recompute live.
