Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 23:02:53 UTC |
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Update Date | 2023-02-21 17:26:04 UTC |
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HMDB ID | HMDB0037788 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-2,3-Dihydro-3-methylfuran |
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Description | xi-2,3-Dihydro-3-methylfuran belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. xi-2,3-Dihydro-3-methylfuran has been detected, but not quantified in, root vegetables. This could make XI-2,3-dihydro-3-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2,3-Dihydro-3-methylfuran. |
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Structure | InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3 |
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Synonyms | Value | Source |
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2,3-Dihydro-3-methylfuran | ChEBI |
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Chemical Formula | C5H8O |
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Average Molecular Weight | 84.1164 |
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Monoisotopic Molecular Weight | 84.057514878 |
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IUPAC Name | 3-methyl-2,3-dihydrofuran |
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Traditional Name | 3-methyl-2,3-dihydrofuran |
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CAS Registry Number | Not Available |
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SMILES | CC1COC=C1 |
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InChI Identifier | InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3 |
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InChI Key | GLXIOXNPORODGG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Not Available |
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Direct Parent | Dihydrofurans |
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Alternative Parents | |
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Substituents | - Dihydrofuran
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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xi-2,3-Dihydro-3-methylfuran | CC1COC=C1 | 1345.5 | Standard polar | 33892256 | xi-2,3-Dihydro-3-methylfuran | CC1COC=C1 | 626.2 | Standard non polar | 33892256 | xi-2,3-Dihydro-3-methylfuran | CC1COC=C1 | 663.8 | Semi standard non polar | 33892256 |
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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 - xi-2,3-Dihydro-3-methylfuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9000000000-6f687b4e462bc6490887 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-2,3-Dihydro-3-methylfuran 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 - xi-2,3-Dihydro-3-methylfuran 10V, Positive-QTOF | splash10-000i-9000000000-1ba248e006b8617e3559 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 20V, Positive-QTOF | splash10-000i-9000000000-6821630eabf0ba30734b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 40V, Positive-QTOF | splash10-1000-9000000000-b7815abc4be68de04847 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 10V, Negative-QTOF | splash10-001i-9000000000-3b939408f4c4c23845e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 20V, Negative-QTOF | splash10-001i-9000000000-0c350e4ebc1bb57004a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 40V, Negative-QTOF | splash10-0udi-9000000000-d3f447b15366d2d8c96c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 10V, Negative-QTOF | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 20V, Negative-QTOF | splash10-001i-9000000000-2512f64e7b14c5d93c8f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 40V, Negative-QTOF | splash10-0aou-9000000000-db3cad699f85257ea2e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 10V, Positive-QTOF | splash10-052o-9000000000-08dd54a7c6eda11764ec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 20V, Positive-QTOF | splash10-052f-9000000000-57762c724de0c5ca5d5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dihydro-3-methylfuran 40V, Positive-QTOF | splash10-052o-9000000000-2c31e28583b959c803ed | 2021-09-22 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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