| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2009-04-06 16:22:30 UTC |
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| Update Date | 2020-02-26 21:37:18 UTC |
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| HMDB ID | HMDB0012295 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common 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. Trimethyl sulfonium is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Trimethyl sulfonium. |
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| Structure | InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 |
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| Synonyms | | Value | 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 |
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| Chemical Formula | C3H9S |
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| Average Molecular Weight | 77.169 |
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| Monoisotopic Molecular Weight | 77.042495978 |
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| IUPAC Name | trimethylsulfanium |
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| Traditional Name | trimethylsulfonium |
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| CAS Registry Number | Not Available |
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| SMILES | C[S+](C)C |
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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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| Chemical Taxonomy |
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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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| Physiological effect | Not Available |
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| Disposition | |
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| Process | Not Available |
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| Role | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Molecular Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Predicted by Siyang on May 30, 2022 | 8.6848 minutes | 33406817 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 776.3 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 359.7 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 109.3 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 258.2 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 66.1 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 244.5 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 277.9 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 911.1 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 622.3 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 53.6 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 986.6 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 244.2 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 214.5 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 901.1 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 631.4 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 203.0 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - Trimethyl sulfonium GC-MS (Non-derivatized) - 70eV, Positive | splash10-01t9-9000000000-26b9f8a372cffd1b89ce | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Trimethyl sulfonium GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Experimental LC-MS/MS | LC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOF | splash10-004i-9000000000-cd2a65760dfa79acdb87 | 2017-09-14 | HMDB team, MONA | View Spectrum | | Experimental LC-MS/MS | LC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOF | splash10-01t9-9000000000-7b8411dba0db9cd43f7d | 2017-09-14 | HMDB team, MONA | View Spectrum | | Experimental LC-MS/MS | LC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOF | splash10-03di-9000000000-f319061b5faa9403f742 | 2017-09-14 | HMDB team, MONA | View Spectrum | | Experimental LC-MS/MS | LC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOF | splash10-01ot-9000000000-4a7bf45ec1f8b43e298f | 2017-09-14 | HMDB team, MONA | View Spectrum | | Experimental LC-MS/MS | LC-MS/MS Spectrum - Trimethyl sulfonium LC-ESI-QQ , positive-QTOF | splash10-0002-9000000000-4005313e4eb54519b52e | 2017-09-14 | HMDB team, MONA | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 10V, Positive-QTOF | splash10-004i-9000000000-80d13c4f2bd6406b0be2 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 20V, Positive-QTOF | splash10-004i-9000000000-20775b6ce32e90b897d8 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 40V, Positive-QTOF | splash10-03xr-9000000000-3c0885e1a2a621dd6125 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 10V, Positive-QTOF | splash10-004i-9000000000-185e0b6e84124d11cd61 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 20V, Positive-QTOF | splash10-03fr-9000000000-f937c9e66ae8f0f730bc | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethyl sulfonium 40V, Positive-QTOF | splash10-03di-9000000000-6cae2ae7d531ca023628 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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