Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 18:37:41 UTC |
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Update date | 2019-11-26 03:21:36 UTC |
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Primary ID | FDB030106 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone |
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Description | (2e)-2-ethylidene-4-hydroxy-5-methyl-3(2h)-furanone is soluble (in water) and a very weakly acidic compound (based on its pKa). (2e)-2-ethylidene-4-hydroxy-5-methyl-3(2h)-furanone can be found in a number of food items such as green vegetables, black cabbage, mammee apple, and mamey sapote, which makes (2e)-2-ethylidene-4-hydroxy-5-methyl-3(2h)-furanone a potential biomarker for the consumption of these food products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H7O3 |
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IUPAC name | 5-ethylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olate |
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InChI Identifier | InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/p-1 |
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InChI Key | CWXWDRXNERDGHE-UHFFFAOYSA-M |
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Isomeric SMILES | CC=C1OC(C)=C([O-])C1=O |
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Average Molecular Weight | 139.131 |
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Monoisotopic Molecular Weight | 139.040067665 |
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Classification |
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Description | Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. |
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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 | Furanones |
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Alternative Parents | |
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Substituents | - 3-furanone
- Vinylogous ester
- Cyclic ketone
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic anion
- 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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Ontology | No ontology term |
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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 | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-e568665f49522c4bb688 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-1900000000-c6f2b9e9052da25fcf0f | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mx-9000000000-569e31adbe934b822d69 | 2019-02-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | Not Available |
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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 | |
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