Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 01:26:38 UTC |
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Update Date | 2022-03-07 03:17:46 UTC |
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HMDB ID | HMDB0060518 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | trans-4-Carboxymethylenebut-2-en-4-olide |
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Description | trans-4-Carboxymethylenebut-2-en-4-olide belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. trans-4-Carboxymethylenebut-2-en-4-olide is an extremely weak basic (essentially neutral) compound (based on its pKa). trans-4-Carboxymethylenebut-2-en-4-olide exists in all living organisms, ranging from bacteria to humans. These are dihydrofurans with a carbonyk group at the C2 carbon atom. |
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Structure | InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8) |
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Synonyms | Value | Source |
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cis-Dienelactone | MeSH | Dienelactone | MeSH | 4-Carboxymethylenebut-2-en-4-olide | MeSH |
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Chemical Formula | C6H4O4 |
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Average Molecular Weight | 140.0936 |
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Monoisotopic Molecular Weight | 140.010958616 |
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IUPAC Name | 2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid |
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Traditional Name | (5-oxofuran-2-ylidene)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C=C1OC(=O)C=C1 |
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InChI Identifier | InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8) |
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InChI Key | AYFXPGXAZMFWNH-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
- Dicarboxylic acid or derivatives
- Enol ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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 | Not Available |
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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 - trans-4-Carboxymethylenebut-2-en-4-olide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004j-9100000000-212490d563858022fe2f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9600000000-40562b3dbdce53cefdb4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 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 - trans-4-Carboxymethylenebut-2-en-4-olide 10V, Positive-QTOF | splash10-00di-0900000000-4da24f4d3150d4cb0d9c | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 20V, Positive-QTOF | splash10-00di-2900000000-285620f88db9e73b5ead | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 40V, Positive-QTOF | splash10-0umi-9300000000-c40d20cf666aab67a491 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 10V, Negative-QTOF | splash10-000j-5900000000-34a6a177544dbc512389 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 20V, Negative-QTOF | splash10-0072-9600000000-42a684d27e1e540b3b12 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 40V, Negative-QTOF | splash10-0f95-9000000000-ff8b053604593c0325bb | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 10V, Positive-QTOF | splash10-0002-9400000000-32ec3f966c201e73e6b7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 20V, Positive-QTOF | splash10-0002-9100000000-acf0d7874c4fc167d1fa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 40V, Positive-QTOF | splash10-0udi-9000000000-f749d27c9aea80365dab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 10V, Negative-QTOF | splash10-000b-9400000000-b7f9b56049121a6c58e7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 20V, Negative-QTOF | splash10-0002-9000000000-bb74108b75d88d650746 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - trans-4-Carboxymethylenebut-2-en-4-olide 40V, Negative-QTOF | splash10-0uxu-9000000000-3ae3dd5a3949ebdd590f | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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