| Record Information |
|---|
| Version | 5.0 |
|---|
| Status | Expected but not Quantified |
|---|
| Creation Date | 2012-09-13 11:56:11 UTC |
|---|
| Update Date | 2019-07-23 06:35:25 UTC |
|---|
| HMDB ID | HMDB0042052 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Trimethylselenonium |
|---|
| Description | Trimethylselenonium belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms). Trimethylselenonium is a drug. Trimethylselenonium 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 trimethylselenonium a potential biomarker for the consumption of these foods. Trimethylselenonium is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Trimethylselenonium. |
|---|
| Structure | InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 |
|---|
| Synonyms | | Value | Source |
|---|
| (CH3)3Se(+) | ChEBI | | Me3Se(+) | ChEBI | | Trimethylselenonium ion | ChEBI | | Trimethylselenonium nitrate, (75)se-labeled | HMDB | | Trimethylselenonium chloride | HMDB | | Trimethylselenonium iodide, (75)se-labeled | HMDB |
|
|---|
| Chemical Formula | C3H9Se |
|---|
| Average Molecular Weight | 124.06 |
|---|
| Monoisotopic Molecular Weight | 124.986947116 |
|---|
| IUPAC Name | trimethylselanium |
|---|
| Traditional Name | trimethylselenonium |
|---|
| CAS Registry Number | 25930-79-4 |
|---|
| SMILES | C[Se+](C)C |
|---|
| InChI Identifier | InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 |
|---|
| InChI Key | BWJVPBNHAHLFAZ-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as selenoethers. These are organic compounds containing a selenoether group, with the general formula RseR' ( where R, R' are not H atoms). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organometallic compounds |
|---|
| Class | Organometalloid compounds |
|---|
| Sub Class | Organoselenium compounds |
|---|
| Direct Parent | Selenoethers |
|---|
| Alternative Parents | |
|---|
| Substituents | - Selenoether
- Hydrocarbon derivative
- Organic cation
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Physiological effect | Not Available |
|---|
| Disposition | |
|---|
| Process | Not Available |
|---|
| Role | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Molecular Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Experimental Chromatographic Properties | Not Available |
|---|
| Predicted Molecular Properties | |
|---|
| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
|---|
| Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1611.7 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 498.3 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 191.5 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 345.2 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 212.8 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 423.0 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 | 533.9 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 338.5 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 983.9 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 351.2 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 | 1170.5 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 363.9 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 381.5 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 694.8 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 519.4 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 | 196.8 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized |
|---|
| Spectra |
|---|
| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - Trimethylselenonium GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-0900000000-c2316c0d70c4617e1e33 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Trimethylselenonium 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 |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 10V, Positive-QTOF | splash10-00di-0900000000-cd46f21f38328bb1dc1e | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 20V, Positive-QTOF | splash10-00di-0900000000-bf2c6cafb1a989213d97 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 40V, Positive-QTOF | splash10-00di-1900000000-aec03fcc37951090839d | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 10V, Positive-QTOF | splash10-00di-0900000000-f3ff6a1c0530e6d248ad | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 20V, Positive-QTOF | splash10-0a4i-0900000000-ab00b30d51975ba4f114 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimethylselenonium 40V, Positive-QTOF | splash10-0a4i-0900000000-e5f6bb9bef71f031d8fa | 2021-09-22 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
|---|
| Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
|---|
| Biological Properties |
|---|
| Cellular Locations | Not Available |
|---|
| Biospecimen Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | |
|---|
| Normal Concentrations |
|---|
| Not Available |
|---|
| Abnormal Concentrations |
|---|
| Not Available |
|---|
| Associated Disorders and Diseases |
|---|
| Disease References | None |
|---|
| Associated OMIM IDs | None |
|---|
| External Links |
|---|
| DrugBank ID | DBMET01463 |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FooDB ID | FDB111694 |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 82691 |
|---|
| KEGG Compound ID | C18872 |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 91580 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | 77058 |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| MarkerDB ID | Not Available |
|---|
| Good Scents ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| Material Safety Data Sheet (MSDS) | Not Available |
|---|
| General References | - Nahapetian AT, Young VR, Janghorbani M: Measurement of trimethylselenonium ion in human urine. Anal Biochem. 1984 Jul;140(1):56-62. [PubMed:6486416 ]
- Kuehnelt D, Juresa D, Kienzl N, Francesconi KA: Marked individual variability in the levels of trimethylselenonium ion in human urine determined by HPLC/ICPMS and HPLC/vapor generation/ICPMS. Anal Bioanal Chem. 2006 Dec;386(7-8):2207-12. Epub 2006 Oct 24. [PubMed:17061074 ]
- Anan Y, Ohbo A, Tani Y, Hatakeyama Y, Yawata A, Ogra Y: Distribution and metabolism of selenite and selenomethionine in the Japanese quail. Metallomics. 2012 May;4(5):457-62. doi: 10.1039/c2mt20013a. Epub 2012 Apr 23. [PubMed:22526144 ]
- Ganther HE, Kraus RJ, Foster SJ: Trimethylselenonium ion. Methods Enzymol. 1987;143:195-201. [PubMed:3309552 ]
- Sun XF, Ting BT, Janghorbani M: Excretion of trimethylselenonium ion in human urine. Anal Biochem. 1987 Dec;167(2):304-11. [PubMed:3442325 ]
- Blotcky AJ, Hansen GT, Opelanio-Buencamino LR, Rack EP: Determination of trimethylselenonium ion in urine by ion-exchange chromatography and molecular neutron activation analysis. Anal Chem. 1985 Aug;57(9):1937-41. [PubMed:4037348 ]
- Palmer IS, Gunsalus RP, Halverson AW, Olson OE: Trimethylselenonium ion as a general excretory product from selenium metabolism in the rat. Biochim Biophys Acta. 1970 May 12;208(2):260-6. [PubMed:5420976 ]
- Hasunuma R, Ogawa T, Fujise Y, Kawanishi Y: Analysis of selenium metabolites in urine samples of minke whale (Balaenoptera Acutorostrata) using ion exchange chromatography. Comp Biochem Physiol C. 1993 Jan;104(1):87-9. [PubMed:8097456 ]
|
|---|