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 00:30:11 UTC |
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Update Date | 2022-03-07 02:56:05 UTC |
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HMDB ID | HMDB0039136 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Elenaic acid |
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Description | Elenaic acid, also known as elenaate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Elenaic acid has been detected, but not quantified in, several different foods, such as fats and oils, fruits, herbs and spices, and olives (Olea europaea). This could make elenaic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Elenaic acid. |
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Structure | COC(=O)C1=COC(C)C(C=O)C1CC(O)=O InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14) |
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Synonyms | Value | Source |
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Elenaate | Generator | 3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9ci | HMDB | Elenolic acid | HMDB | 2-[3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetate | Generator |
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Chemical Formula | C11H14O6 |
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Average Molecular Weight | 242.2253 |
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Monoisotopic Molecular Weight | 242.07903818 |
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IUPAC Name | 2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid |
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Traditional Name | elenolic acid |
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CAS Registry Number | 34422-12-3 |
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SMILES | COC(=O)C1=COC(C)C(C=O)C1CC(O)=O |
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InChI Identifier | InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14) |
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InChI Key | MQFAJBBHEYTHKF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Carboxylic acid ester
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Elenaic acid,1TMS,isomer #1 | COC(=O)C1=COC(C)C(C=O)C1CC(=O)O[Si](C)(C)C | 1919.5 | Semi standard non polar | 33892256 | Elenaic acid,1TMS,isomer #2 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O | 2001.0 | Semi standard non polar | 33892256 | Elenaic acid,2TMS,isomer #1 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C | 2028.3 | Semi standard non polar | 33892256 | Elenaic acid,2TMS,isomer #1 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C | 1902.3 | Standard non polar | 33892256 | Elenaic acid,1TBDMS,isomer #1 | COC(=O)C1=COC(C)C(C=O)C1CC(=O)O[Si](C)(C)C(C)(C)C | 2140.8 | Semi standard non polar | 33892256 | Elenaic acid,1TBDMS,isomer #2 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O | 2242.8 | Semi standard non polar | 33892256 | Elenaic acid,2TBDMS,isomer #1 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C | 2445.7 | Semi standard non polar | 33892256 | Elenaic acid,2TBDMS,isomer #1 | COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C | 2298.0 | 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 - Elenaic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-03e9-4970000000-e12897fb6be173739da4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Elenaic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00a2-7290000000-b320027c89adc476ae71 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Elenaic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Elenaic 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 - Elenaic acid 10V, Positive-QTOF | splash10-004i-0690000000-d1c1eb469c3784b9de15 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 20V, Positive-QTOF | splash10-0bt9-1910000000-c9e55b458703a0dfecdf | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 40V, Positive-QTOF | splash10-016r-9400000000-0e16d6d80fa20e4409b5 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 10V, Negative-QTOF | splash10-0006-1490000000-4aeac376a04154369fa0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 20V, Negative-QTOF | splash10-05tg-1960000000-f24000a4600d5371d5fb | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 40V, Negative-QTOF | splash10-0udi-3900000000-91b50701ede3e63fc01a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 10V, Positive-QTOF | splash10-002f-0490000000-2c3209fbdf754896e615 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 20V, Positive-QTOF | splash10-00ov-1950000000-8f82d7411f346a515dca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 40V, Positive-QTOF | splash10-014i-5900000000-dd873a0a1817d45b800f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 10V, Negative-QTOF | splash10-0006-0190000000-54fe478162dcef99ba99 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 20V, Negative-QTOF | splash10-0l7u-1910000000-33b951837096bfd136d3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenaic acid 40V, Negative-QTOF | splash10-000l-5910000000-71e2707540333f2a54a1 | 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) | 2021-09-24 | 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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