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 17:34:12 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0030018 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Elenolide |
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Description | Elenolide belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on Elenolide. |
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Structure | COC(=O)C1=COC(=O)CC1\C(=C\C)C=O InChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+ |
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Synonyms | Value | Source |
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Michelenolide | HMDB | Methyl 2-oxo-4-[(2Z)-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyran-5-carboxylic acid | Generator |
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Chemical Formula | C11H12O5 |
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Average Molecular Weight | 224.21 |
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Monoisotopic Molecular Weight | 224.068473494 |
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IUPAC Name | methyl 2-oxo-4-[(2Z)-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyran-5-carboxylate |
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Traditional Name | methyl 6-oxo-4-[(2Z)-1-oxobut-2-en-2-yl]-4,5-dihydropyran-3-carboxylate |
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CAS Registry Number | 24582-91-0 |
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SMILES | COC(=O)C1=COC(=O)CC1\C(=C\C)C=O |
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InChI Identifier | InChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+ |
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InChI Key | TXTINTVPMBCGKO-XVNBXDOJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Dihydropyranones |
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Alternative Parents | |
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Substituents | - Dihydropyranone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated aldehyde
- Enal
- Enol ester
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Aldehyde
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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 | |
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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 | 155 - 156 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 47530 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - Elenolide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0295-4910000000-1d7def926e07350bec0b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Elenolide 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 - Elenolide 10V, Positive-QTOF | splash10-004i-1970000000-0bdf920eccfda4447209 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 20V, Positive-QTOF | splash10-056r-2930000000-25f5aec57895a51d770c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 40V, Positive-QTOF | splash10-0044-9600000000-1f15347333b42f915b2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 10V, Negative-QTOF | splash10-00fr-2890000000-f3d7d7a46dfda42039a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 20V, Negative-QTOF | splash10-00fu-6960000000-926e0c9bb82afc6e1394 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 40V, Negative-QTOF | splash10-053u-9600000000-f6068b6afab8efea267a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 10V, Negative-QTOF | splash10-00di-1890000000-151b2572b166805c8345 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 20V, Negative-QTOF | splash10-000i-1910000000-d6e9510165532d98ada8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 40V, Negative-QTOF | splash10-000j-7900000000-5e8cf1ca3b69eff02412 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 10V, Positive-QTOF | splash10-004i-0590000000-c5f1a56bc5c0041dd2e6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 20V, Positive-QTOF | splash10-004i-2930000000-d34e33114bd965a0ba4e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Elenolide 40V, Positive-QTOF | splash10-0002-9600000000-b5c7c31373e8d90f11dd | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | C00003327 |
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Chemspider ID | 16735791 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 20054903 |
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PDB ID | Not Available |
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ChEBI ID | 172461 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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