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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:08:43 UTC |
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Update Date | 2023-02-21 17:28:22 UTC |
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HMDB ID | HMDB0040584 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Dihydro-4-methylfuran |
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Description | 2,3-Dihydro-4-methylfuran, also known as 3-methyl-4,5-dihydrofuran, 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. 2,3-Dihydro-4-methylfuran has been detected, but not quantified in, root vegetables. This could make 2,3-dihydro-4-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-4-methylfuran. |
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Structure | InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3 |
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Synonyms | Value | Source |
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3-Methyl-4,5-dihydrofuran | ChEBI | 2,3-dihydro-4-Methyl-furan | HMDB | 3-Methyl-4-5-dihydrofuran | HMDB | 4-Methyl-2,3-dihydrofuran | HMDB | 2,3-Dihydro-4-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 | 4-methyl-2,3-dihydrofuran |
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Traditional Name | 4-methyl-2,3-dihydrofuran |
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CAS Registry Number | 34314-83-5 |
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SMILES | CC1=COCC1 |
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InChI Identifier | InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3 |
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InChI Key | FWGYRFWKBWPRJD-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 | |
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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 IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2,3-Dihydro-4-methylfuran EI-B (Non-derivatized) | splash10-053r-9000000000-6292ffc16a02c4f6924c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,3-Dihydro-4-methylfuran EI-B (Non-derivatized) | splash10-053r-9000000000-6292ffc16a02c4f6924c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-4-methylfuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9000000000-82178c227aa31a7612cf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydro-4-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 - 2,3-Dihydro-4-methylfuran 10V, Positive-QTOF | splash10-000i-9000000000-cc8c1c1ade657386f422 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Positive-QTOF | splash10-000i-9000000000-84a3670e12dab84d73ac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Positive-QTOF | splash10-0a4i-9000000000-fbf731f87353e8ef5373 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Negative-QTOF | splash10-001i-9000000000-507962a9352af523586a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Negative-QTOF | splash10-001i-9000000000-596e4a2f3759dec4f5c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Negative-QTOF | splash10-0a4i-9000000000-fbe19adaae351f394e7a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Positive-QTOF | splash10-052r-9000000000-cf47f2e4544a22642850 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Positive-QTOF | splash10-0a4u-9000000000-78b3199e89dcbce5b641 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Positive-QTOF | splash10-052u-9000000000-e523f2ffcab5ea06701c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 10V, Negative-QTOF | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 20V, Negative-QTOF | splash10-001i-9000000000-dc32c447f22d9c816a33 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydro-4-methylfuran 40V, Negative-QTOF | splash10-0a4i-9000000000-ffb560c2d427690e3f43 | 2021-09-22 | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB020366 |
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KNApSAcK ID | C00054235 |
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Chemspider ID | 33746 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 36744 |
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PDB ID | Not Available |
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ChEBI ID | 51678 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1119581 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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