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 17:41:38 UTC |
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Update Date | 2023-02-21 17:20:03 UTC |
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HMDB ID | HMDB0031210 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Zymonic acid |
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Description | Zymonic acid, also known as zymonate, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review a significant number of articles have been published on Zymonic acid. |
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Structure | InChI=1S/C6H6O5/c1-6(5(9)10)2-3(7)4(8)11-6/h2,7H,1H3,(H,9,10) |
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Synonyms | Value | Source |
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Zymonate | Generator | 2,5-Dihydro-4-hydroxy-2-methyl-5-oxo-2-furancarboxylic acid, 9ci | HMDB | 4-Hydroxy-2-methyl-5-oxo-2,5-dihydrofuran-2-carboxylate | HMDB |
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Chemical Formula | C6H6O5 |
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Average Molecular Weight | 158.1088 |
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Monoisotopic Molecular Weight | 158.021523302 |
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IUPAC Name | 4-hydroxy-2-methyl-5-oxo-2,5-dihydrofuran-2-carboxylic acid |
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Traditional Name | 4-hydroxy-2-methyl-5-oxofuran-2-carboxylic acid |
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CAS Registry Number | 24891-71-2 |
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SMILES | CC1(OC(=O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C6H6O5/c1-6(5(9)10)2-3(7)4(8)11-6/h2,7H,1H3,(H,9,10) |
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InChI Key | FMOWGHRAYUFXIG-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
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- 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 | 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 | 1000000 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Zymonic acid,1TMS,isomer #1 | CC1(C(=O)O)C=C(O[Si](C)(C)C)C(=O)O1 | 1525.9 | Semi standard non polar | 33892256 | Zymonic acid,1TMS,isomer #2 | CC1(C(=O)O[Si](C)(C)C)C=C(O)C(=O)O1 | 1439.9 | Semi standard non polar | 33892256 | Zymonic acid,2TMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(=O)O1 | 1558.3 | Semi standard non polar | 33892256 | Zymonic acid,1TBDMS,isomer #1 | CC1(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O1 | 1757.4 | Semi standard non polar | 33892256 | Zymonic acid,1TBDMS,isomer #2 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O)C(=O)O1 | 1699.1 | Semi standard non polar | 33892256 | Zymonic acid,2TBDMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O1 | 2031.2 | 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 - Zymonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-99ce59d2dc0b9609bd61 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Zymonic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0079-9230000000-199448f0dce0e996438b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Zymonic 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 - Zymonic acid 10V, Positive-QTOF | splash10-0a4i-0900000000-e3ba3daa7717edaeecdc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 20V, Positive-QTOF | splash10-0bt9-1900000000-4137f9e8b332dfc37060 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 40V, Positive-QTOF | splash10-014i-9100000000-4e6d25067d7a85cb6f6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 10V, Negative-QTOF | splash10-0a4i-0900000000-c9f106e43e2c89e76ba2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 20V, Negative-QTOF | splash10-03di-2900000000-036b9e6418ee120f3ced | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 40V, Negative-QTOF | splash10-014i-9100000000-a9400e863033fbc75a9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 10V, Negative-QTOF | splash10-0bt9-0900000000-cca7de38ad4fdc46860d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 20V, Negative-QTOF | splash10-03dr-9800000000-b5168c3727f59c505c93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 40V, Negative-QTOF | splash10-0006-9000000000-08a73041ea66e3640bfb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 10V, Positive-QTOF | splash10-08fr-1900000000-3ba441d48793205fa285 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 20V, Positive-QTOF | splash10-0007-9100000000-6be47c44a5b972738a84 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Zymonic acid 40V, Positive-QTOF | splash10-0006-9000000000-c2a21df0c633f0536779 | 2021-09-22 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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