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 17:41:39 UTC |
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Update Date | 2023-02-21 17:20:04 UTC |
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HMDB ID | HMDB0031214 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Ethoxy-4,5-dihydro-2(3H)furanone |
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Description | 5-Ethoxy-4,5-dihydro-2(3H)furanone, also known as 4-ethoxy-4-hydroxybutyric acid g-lactone or 4-ethoxy-g-butyrolactone, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5-Ethoxy-4,5-dihydro-2(3H)furanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 5-Ethoxy-4,5-dihydro-2(3H)furanone. |
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Structure | InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3 |
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Synonyms | Value | Source |
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4-Ethoxy-4-hydroxybutyric acid g-lactone | HMDB | 4-Ethoxy-g-butyrolactone | HMDB | 4-Ethoxy-laquo gammaraquo -butyrolactone | HMDB | 5-Ethoxydihydro-2(3H)-furanone | HMDB | Laquo gammaraquo -ethoxybutyrolactone | HMDB | 4-Ethoxy-γ-butyrolactone | HMDB |
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Chemical Formula | C6H10O3 |
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Average Molecular Weight | 130.1418 |
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Monoisotopic Molecular Weight | 130.062994186 |
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IUPAC Name | 5-ethoxyoxolan-2-one |
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Traditional Name | 5-ethoxyoxolan-2-one |
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CAS Registry Number | 932-85-4 |
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SMILES | CCOC1CCC(=O)O1 |
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InChI Identifier | InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3 |
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InChI Key | RGFKJRWDZOGFEG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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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 | |
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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 IndicesUnderivatized |
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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 - 5-Ethoxy-4,5-dihydro-2(3H)furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004r-9000000000-035e8e302ffefe9e22e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 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 - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Positive-QTOF | splash10-001i-4900000000-03530927137b9029da0e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Positive-QTOF | splash10-000b-9100000000-78a4905d0f2724a8f5d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Positive-QTOF | splash10-0a73-9000000000-1eb9f15614cb8a3c4e69 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Negative-QTOF | splash10-004i-7900000000-3cb113b723ed1954798f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Negative-QTOF | splash10-0569-9300000000-9c095e2a002a66f91194 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Negative-QTOF | splash10-0a4l-9000000000-3b62311a82c729ae946e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Negative-QTOF | splash10-0f89-9500000000-6cf8486ce38137492fdb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Negative-QTOF | splash10-053u-9000000000-026adbaebdb4d0ae437c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Negative-QTOF | splash10-0a4l-9000000000-274aa86134cc018c6a91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Positive-QTOF | splash10-000i-9000000000-ef314f8d01345d08f65e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Positive-QTOF | splash10-000f-9000000000-377dcb518f0c7d65aefe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Positive-QTOF | splash10-052o-9000000000-14ba7418946a49c9c776 | 2021-09-24 | 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+Na]+) | 2023-02-03 | FELIX 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 | FDB003237 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 316083 |
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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 | 356063 |
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PDB ID | Not Available |
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ChEBI ID | 87307 |
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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 | rw1627101 |
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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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