Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:17:49 UTC |
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Update Date | 2023-02-21 17:30:19 UTC |
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HMDB ID | HMDB0061093 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | dimethadione |
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Description | dimethadione, also known as bax 1400Z or AC 1198, belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones. dimethadione is an extremely weak basic (essentially neutral) compound (based on its pKa). It is most commonly used to treat epileptic conditions that are resistant to other treatments. Trimethadione is an oxazolidinedione anticonvulsant. dimethadione is a metabolite of trimethadione. |
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Structure | InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8) |
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Synonyms | Value | Source |
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BAX 1400Z | HMDB | AC 1198 | HMDB | 5,5-Dimethyl-2,4-oxazolidinedione | HMDB | Dimethyloxazolidinedione | HMDB | 5,5-Dimethyloxazolidine-2,4-dione | HMDB |
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Chemical Formula | C5H7NO3 |
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Average Molecular Weight | 129.114 |
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Monoisotopic Molecular Weight | 129.042593095 |
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IUPAC Name | 4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one |
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Traditional Name | dimethadione |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OC(=O)N=C1O |
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InChI Identifier | InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8) |
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InChI Key | JYJFNDQBESEHJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxazolidinediones. Oxazolidinediones are compounds containing an oxazolidine ring which bears two ketones. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Oxazolidines |
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Direct Parent | Oxazolidinediones |
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Alternative Parents | |
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Substituents | - Oxazolidinedione
- Dicarboximide
- Carbamic acid ester
- Carbonic acid derivative
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | Not Available |
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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 Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - dimethadione GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9200000000-870ddcc66615b8b52da4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - dimethadione GC-MS (1 TMS) - 70eV, Positive | splash10-059l-9400000000-e0439179b828f4baa3eb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - dimethadione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 10V, Positive-QTOF | splash10-001i-1900000000-52459f02d3fcac41a033 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 20V, Positive-QTOF | splash10-0a4i-9300000000-cf807441853e04ba0256 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 40V, Positive-QTOF | splash10-0006-9400000000-b6e1bb62340acf9c2ec5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 10V, Negative-QTOF | splash10-004i-1900000000-fa77d0782ad4883836a7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 20V, Negative-QTOF | splash10-004i-3900000000-73c949319562bf908512 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 40V, Negative-QTOF | splash10-0006-9000000000-b58021da64ed9330ec40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 10V, Negative-QTOF | splash10-0a4i-9100000000-326c6212bda981bc4ceb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 20V, Negative-QTOF | splash10-053u-9000000000-15d15c83628c92bb1668 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 40V, Negative-QTOF | splash10-0006-9000000000-f8092cf49312e6d6287a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 10V, Positive-QTOF | splash10-053r-9500000000-89bdb7940c56b581d9fd | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 20V, Positive-QTOF | splash10-0006-9100000000-d028fb01e3bb1903e3ce | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dimethadione 40V, Positive-QTOF | splash10-0006-9000000000-dad1e414d62a246d41c5 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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