| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:15 UTC |
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| Update date | 2019-11-26 03:04:00 UTC |
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| Primary ID | FDB010701 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | S-Methyl methanesulfinothioate |
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| Description | S-Methyl methanesulfinothioate belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-Methyl methanesulfinothioate has been detected, but not quantified in, several different foods, such as onion-family vegetables, garden onions (Allium cepa), garden onion (var.), red onion, and green onion. This could make S-methyl methanesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Methyl methanesulfinothioate. |
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| CAS Number | 13882-12-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C2H6OS2 |
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| IUPAC name | (methanesulfinylsulfanyl)methane |
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| InChI Identifier | InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 |
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| InChI Key | RRGUMJYEQDVBFP-UHFFFAOYSA-N |
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| Isomeric SMILES | CSS(C)=O |
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| Average Molecular Weight | 110.198 |
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| Monoisotopic Molecular Weight | 109.986006194 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Thiosulfinic acid esters |
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| Sub Class | Not Available |
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| Direct Parent | Thiosulfinic acid esters |
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| Alternative Parents | |
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| Substituents | - Thiosulfinic acid ester
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Dimethyl thiosulfinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9000000000-bc9e61b219b5a9e780ac | Spectrum | | Predicted GC-MS | Dimethyl thiosulfinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Dimethyl thiosulfinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-3900000000-e8d828312433b069cbef | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dj-9400000000-5fa77d797eec5331dbe5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-428c4c26ab83671c9d2d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-6900000000-8bc1b221382ad9419698 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-256af55685110e7838d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-9000000000-6a96e05da8b14a843afe | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-9000000000-5cffa5b946acfe767979 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-1d42c13b28fa1560d546 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9000000000-feea4d148d614471a900 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-9600000000-ffec4a8c2800a42b0816 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-9000000000-e58f33ae7652a2ec5388 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-9000000000-a44d2892558d1a7f70fd | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 85904 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 95200 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB32739 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CZS54-R:FOD30-S |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | METHYL-METHANE-THIOSULFINATE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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