Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:52 UTC |
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Update date | 2019-11-26 03:11:40 UTC |
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Primary ID | FDB015488 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5,8-Epoxydaucane |
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Description | 5,8-Epoxydaucane belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 5,8-Epoxydaucane is found, on average, in the highest concentration within wild carrots (Daucus carota) and carrots (Daucus carota ssp. sativus). 5,8-Epoxydaucane has also been detected, but not quantified in, root vegetables. This could make 5,8-epoxydaucane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,8-Epoxydaucane. |
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CAS Number | 56484-24-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H26O |
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IUPAC name | 5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.0¹,⁵]undecane |
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InChI Identifier | InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3 |
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InChI Key | WABYSPBNXHXFIQ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1CCC2(C)CCC3(C)CCC12O3 |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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Classification |
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Description | Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 | 5,8-Epoxydaucane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-7930000000-94c979163bc6a747074a | Spectrum | Predicted GC-MS | 5,8-Epoxydaucane, 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 | splash10-00di-0090000000-dcd4090dfa046f3d3743 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-4490000000-9c24c079178379239db8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9000000000-e7ae6652a9170fd0da67 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-3d81acc2c608095b3daa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-4a38475e5d82ec852276 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pkd-1920000000-fc1408708b1a6e00a034 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0090000000-ce648cbb61b847da51df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-dbb0d51fd2fbfb2bcede | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-9410000000-daf178778382d8c89d2c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-9010000000-115ca0b6311268cc6bfe | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 286914 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 323964 |
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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 | HMDB36580 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCS35-R:KCS34-Q |
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EAFUS ID | Not Available |
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Dr. Duke ID | CAROTA-1,4-BETA-OXIDE|DEHYDROXYDAUCOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00021417 |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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