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 17:40:15 UTC |
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Update Date | 2022-03-07 02:52:47 UTC |
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HMDB ID | HMDB0030991 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid |
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Description | 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid, also known as 2-carboxy-7-nonen-4-olide or 2-oxo-5-[(3E)-pent-3-en-1-yl]oxolane-3-carboxylate, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid. |
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Structure | C\C=C\CCC1CC(C(O)=O)C(=O)O1 InChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+ |
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Synonyms | Value | Source |
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5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylate | Generator | 2-Carboxy-7-nonen-4-olide | HMDB | 2-oxo-5-[(3E)-Pent-3-en-1-yl]oxolane-3-carboxylate | HMDB |
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Chemical Formula | C10H14O4 |
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Average Molecular Weight | 198.2158 |
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Monoisotopic Molecular Weight | 198.089208936 |
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IUPAC Name | 2-oxo-5-[(3E)-pent-3-en-1-yl]oxolane-3-carboxylic acid |
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Traditional Name | 2-oxo-5-[(3E)-pent-3-en-1-yl]oxolane-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\CCC1CC(C(O)=O)C(=O)O1 |
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InChI Identifier | InChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+ |
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InChI Key | KHWZQNGOXILAEN-NSCUHMNNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - 1,3-dicarbonyl compound
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- 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 | 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 52.5 - 54 °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-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pc0-9200000000-da9e513550b5fcbc9b5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0a4r-9200000000-b6b6a8fb1e1ba4d245cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 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-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 10V, Positive-QTOF | splash10-0002-2900000000-47b8be0e71ceb679ec86 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 20V, Positive-QTOF | splash10-0k9t-6900000000-eb7c7d783154d97a8a5c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 40V, Positive-QTOF | splash10-0f6x-9100000000-3f7f60e061afcfea9ac5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 10V, Negative-QTOF | splash10-0udj-0900000000-da175039d1ebe5bfe8fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 20V, Negative-QTOF | splash10-0udi-2900000000-7a98500b7078e3b8a1f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 40V, Negative-QTOF | splash10-0ab9-9600000000-62ddfb157b03c9b0236a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 10V, Negative-QTOF | splash10-0002-0900000000-e31dfa4e46c0811b8781 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 20V, Negative-QTOF | splash10-0f6t-2900000000-52c320df8a6d0079f0cf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 40V, Negative-QTOF | splash10-0uxv-9100000000-fc7c026cd1c840a52ec3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 10V, Positive-QTOF | splash10-0002-1900000000-92ae7b89191ff3eb2990 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 20V, Positive-QTOF | splash10-014m-9500000000-b045a0bcac63dc9b6be7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid 40V, Positive-QTOF | splash10-00mx-9100000000-689b81dd9439e6b6ddd4 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
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