Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:17:18 UTC |
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Update Date | 2023-02-21 17:23:24 UTC |
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HMDB ID | HMDB0033551 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone |
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Description | 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone, also known as abhexon, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone. |
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Structure | InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 |
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Synonyms | Value | Source |
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5-Ethyl-3-hydroxy-4-methylfuran-2(5H)-one | HMDB | Abhexon | HMDB |
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Chemical Formula | C7H10O3 |
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Average Molecular Weight | 142.1525 |
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Monoisotopic Molecular Weight | 142.062994186 |
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IUPAC Name | 5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one |
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Traditional Name | 5-ethyl-3-hydroxy-4-methyl-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCC1OC(=O)C(O)=C1C |
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InChI Identifier | InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 |
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InChI Key | IUFQZPBIRYFPFD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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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 | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 21 °C | 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 - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ou-9100000000-6d29c5269daaaaf3c778 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9700000000-b4e39b77a0fbdbca53c7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 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 - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 10V, Positive-QTOF | splash10-014i-9300000000-149495deca5c4a7dee2f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 20V, Positive-QTOF | splash10-014l-9200000000-f48104b63580ef87f3f3 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 40V, Positive-QTOF | splash10-00kf-9000000000-c066c54e075e4af4a81a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 10V, Negative-QTOF | splash10-0006-3900000000-a640a92ffd95f405ad18 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 20V, Negative-QTOF | splash10-0006-3900000000-1684293664b50bb117b7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 40V, Negative-QTOF | splash10-0a4m-9000000000-be0a32862f05cba37e0b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 10V, Positive-QTOF | splash10-0006-1900000000-003a43af42d21ecf6215 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 20V, Positive-QTOF | splash10-05mo-9300000000-69cf3ad296ac56224445 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 40V, Positive-QTOF | splash10-05mo-9000000000-28659fede35635d574fc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 10V, Negative-QTOF | splash10-0006-2900000000-11ea0f276e803d039510 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 20V, Negative-QTOF | splash10-0006-9500000000-7acb65b0ac9f76284d5b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone 40V, Negative-QTOF | splash10-05n0-9200000000-1c220b8b1929246731b8 | 2021-09-24 | 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) | 2021-09-25 | 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 |
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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