| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 02:01:39 UTC |
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| Update Date | 2016-11-09 01:22:40 UTC |
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| Accession Number | CHEM042394 |
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| Identification |
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| Common Name | S-sulfanylglutathione |
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| Class | Small Molecule |
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| Description | S-sulfanylglutathione is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-sulfanylglutathione is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-sulfanylglutathione can be found in a number of food items such as oil-seed camellia, apple, rapini, and angelica, which makes S-sulfanylglutathione a potential biomarker for the consumption of these food products. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| S-Sulphanylglutathione | Generator |
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| Chemical Formula | C10H13N3O6S2 |
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| Average Molecular Mass | 335.350 g/mol |
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| Monoisotopic Mass | 335.025 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | [1-carboxylato-3-({1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl}carbamoyl)propyl]azaniumyl |
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| Traditional Name | (1-carboxylato-3-{[1-(carboxylatomethylcarbamoyl)-2-disulfanylethyl]carbamoyl}propyl)ammonio |
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| SMILES | [N+]C(CCC(=O)NC(CSS)C(=O)NCC([O-])=O)C([O-])=O |
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| InChI Identifier | InChI=1S/C10H15N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/q+1/p-2 |
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| InChI Key | PRJBNAOAEBCNEG-UHFFFAOYSA-L |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Oligopeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-oligopeptide
- Gamma-glutamyl alpha peptide
- Glutamine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- Cysteine or derivatives
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- N-acyl-amine
- Fatty acyl
- Fatty amide
- Fatty acid
- Dicarboxylic acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid salt
- Carboxylic acid
- Sulfenyl compound
- Organosulfur compound
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic anion
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-4189000000-d89f36e84688e97e5a8d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xu-5493000000-be1d76859f26275536ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-6a2682a8f8280cb220b1 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB031159 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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