Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:11 UTC |
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Update date | 2019-11-26 03:06:50 UTC |
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Primary ID | FDB012458 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dimethyl trisulfide |
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Description | Dimethyl trisulfide, also known as sulfa-hitech or DMTS, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Dimethyl trisulfide is possibly neutral. Dimethyl trisulfide exists in all eukaryotes, ranging from yeast to humans. Dimethyl trisulfide is a cabbage, cooked, and fish tasting compound. Dimethyl trisulfide is found, on average, in the highest concentration within a few different foods, such as kohlrabis, soft-necked garlics, and milk (cow). Dimethyl trisulfide has also been detected, but not quantified in, several different foods, such as broccoli, shiitakes, garden onions, mushrooms, and nuts. This could make dimethyl trisulfide a potential biomarker for the consumption of these foods. Dimethyl trisulfide, with regard to humans, has been found to be associated with several diseases such as autism, pervasive developmental disorder not otherwise specified, ulcerative colitis, and nonalcoholic fatty liver disease; dimethyl trisulfide has also been linked to the inborn metabolic disorder celiac disease. |
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CAS Number | 3658-80-8 |
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Structure | |
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Synonyms | Synonym | Source |
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DMTS | Kegg | Dimethyl trisulphide | Generator | (Methyltrisulphanyl)methane | HMDB | (Methyldisulfanyl)methane | HMDB | (Methyldithio)methane | HMDB | 1,3-Dimethyltrisulfane (acd/name 4.0) | HMDB | 2,3,4-Trithiapentane | HMDB | 2,3-Dithiabutane | HMDB | CH3SSSCH3 | HMDB | Dimethyl disulfide | HMDB | Dimethyl disulphide | HMDB | Dimethyl trisufide | HMDB | Dimethyldisulfide | HMDB | Disulfide dimethyl | HMDB | DMDS | HMDB | Methyl disulfide | HMDB | Methyl trisulfide | HMDB | Methyldisulfanylmethane | HMDB | Methyldisulfide | HMDB | Methyldithiomethane | HMDB | Sulfa-hitech | HMDB | Sulfa-hitech 0382 | HMDB | Trisulfide, dimethyl | HMDB | Dimethyltrisulphide | Generator | 1,3-Dimethyltrisulfane | biospider | Dimethyltrisulfane | biospider | FEMA 3275 | db_source | Methyl trisulfide (8CI) | biospider | Methyl trisulfide, 8CI | db_source | Trisulfane, dimethyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C2H6S3 |
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IUPAC name | dimethyltrisulfane |
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InChI Identifier | InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 |
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InChI Key | YWHLKYXPLRWGSE-UHFFFAOYSA-N |
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Isomeric SMILES | CSSSC |
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Average Molecular Weight | 126.264 |
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Monoisotopic Molecular Weight | 125.963162262 |
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Classification |
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Description | belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Organic trisulfides |
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Sub Class | Not Available |
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Direct Parent | Organic trisulfides |
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Alternative Parents | |
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Substituents | - Organic trisulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 19.02%; H 4.79%; S 76.19% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp30 70-71° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | n20D 1.6010 | DFC |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-004i-8900000000-51e17f5b584d2fdfd191 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-004i-8900000000-51e17f5b584d2fdfd191 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9300000000-037f42abb3957558d4e7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-61231e5b160f22dd1c56 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-9800000000-eb790025dc00755388c6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9100000000-f4c5d73c87f08fa91de0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1900000000-5e8315171f233d541f39 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0096-9400000000-793416ef4f3539a79906 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-48ed295af11468ac4ccb | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-004j-9400000000-4e5c63061823b6b4c4cc | JSpectraViewer | MoNA |
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External Links |
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ChemSpider ID | 18219 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C08372 |
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Pubchem Compound ID | 19310 |
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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 | HMDB13780 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHB19-K:HHB19-K |
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EAFUS ID | 1041 |
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Dr. Duke ID | METHYL-TRISULFIDE|2,3,4-TRITHIAPENTANE|DIMETHYL-TRISULFIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00001246 |
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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 | 3658-80-8 |
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GoodScent ID | rw1008101 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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sulfur |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| fish |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| cabbage |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| sulfurous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cooked |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| savory |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meaty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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