| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:47:19 UTC |
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| Update date | 2015-07-21 06:59:34 UTC |
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| Primary ID | FDB028920 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Trimethyl sulfonium |
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| Description | Trimethyl sulfonium belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Trimethyl sulfonium has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trimethyl sulfonium a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Trimethyl sulfonium. |
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| CAS Number | 676-84-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Trimethyl sulphonium | Generator | | Trimethyl-sulfonium bromide | HMDB | | Trimethylsulfonium | HMDB | | Trimethylsulfonium bromide | HMDB | | Trimethylsulfonium chloride | MeSH, HMDB | | Trimethylsulfonium hydroxide | MeSH, HMDB | | Trimethylsulphonium chloride | MeSH, HMDB | | Trimethylsulfonium nitrate | MeSH, HMDB | | Trimethylsulfonium iodide | MeSH, HMDB | | Trimethylsulphonium | Generator | | trimethyl-Sulfonium bromide | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C3H9S |
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| IUPAC name | trimethylsulfanium |
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| InChI Identifier | InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 |
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| InChI Key | NRZWQKGABZFFKE-UHFFFAOYSA-N |
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| Isomeric SMILES | C[S+](C)C |
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| Average Molecular Weight | 77.169 |
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| Monoisotopic Molecular Weight | 77.042495978 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organosulfur compounds |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Organosulfur compounds |
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| Alternative Parents | |
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| Substituents | - Hydrocarbon derivative
- Organosulfur compound
- Organic cation
- 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 | Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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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 | Not Available | |
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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 | Trimethyl sulfonium, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01t9-9000000000-26b9f8a372cffd1b89ce | Spectrum | | Predicted GC-MS | Trimethyl sulfonium, 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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| MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-004i-9000000000-cd2a65760dfa79acdb87 | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-01t9-9000000000-7b8411dba0db9cd43f7d | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-03di-9000000000-f319061b5faa9403f742 | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-01ot-9000000000-4a7bf45ec1f8b43e298f | 2017-09-14 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0002-9000000000-4005313e4eb54519b52e | 2017-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-80d13c4f2bd6406b0be2 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-9000000000-20775b6ce32e90b897d8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03xr-9000000000-3c0885e1a2a621dd6125 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-185e0b6e84124d11cd61 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-9000000000-f937c9e66ae8f0f730bc | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-6cae2ae7d531ca023628 | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 1115 |
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| ChEMBL ID | CHEMBL1237171 |
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| KEGG Compound ID | C01008 |
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| Pubchem Compound ID | 1147 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17434 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB12295 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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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| 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 | 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 | |
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