Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:55 UTC |
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Update date | 2020-02-24 19:10:22 UTC |
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Primary ID | FDB001311 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 24582-91-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H12O5 |
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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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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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Isomeric SMILES | COC(=O)C1=COC(=O)CC1\C(=C\C)C=O |
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Average Molecular Weight | 224.21 |
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Monoisotopic Molecular Weight | 224.068473494 |
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Classification |
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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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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Elenolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0295-4910000000-1d7def926e07350bec0b | Spectrum | Predicted GC-MS | Elenolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1970000000-0bdf920eccfda4447209 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-2930000000-25f5aec57895a51d770c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0044-9600000000-1f15347333b42f915b2d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fr-2890000000-f3d7d7a46dfda42039a1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fu-6960000000-926e0c9bb82afc6e1394 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-9600000000-f6068b6afab8efea267a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1890000000-151b2572b166805c8345 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1910000000-d6e9510165532d98ada8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000j-7900000000-5e8cf1ca3b69eff02412 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0590000000-c5f1a56bc5c0041dd2e6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2930000000-d34e33114bd965a0ba4e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9600000000-b5c7c31373e8d90f11dd | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8189430 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09506 |
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Pubchem Compound ID | 10013857 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB30018 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZK37-P:BZK37-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | ELENOLIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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