Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:20:55 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040766 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Anethofuran |
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Description | Anethofuran belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Anethofuran is a dill tasting compound. Anethofuran has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make anethofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anethofuran. |
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Structure | InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3 |
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Synonyms | Value | Source |
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2,3,3a,4,5,7a-hexahydro-3,6-Dimethylbenzofuran, 9ci | HMDB | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran | HMDB | 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran | HMDB | 3,7-Dimethyl-4,5,6,9-tetrahydrocoumaran | HMDB | 3,9-Epoxy-1-P-menthene | HMDB | Dill ether | HMDB |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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IUPAC Name | 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran |
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Traditional Name | 1,5-dimethyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran |
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CAS Registry Number | 70786-44-6 |
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SMILES | CC1OCC2C=C(C)CCC12 |
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InChI Identifier | InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3 |
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InChI Key | DBDSRLQPJKTGQF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isobenzofurans |
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Sub Class | Not Available |
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Direct Parent | Isobenzofurans |
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Alternative Parents | |
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Substituents | - Isobenzofuran
- 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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Physiological effect | |
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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 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Anethofuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ox-9700000000-73bee477974d31c8dd6d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anethofuran GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anethofuran 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 - Anethofuran 10V, Positive-QTOF | splash10-0udi-0900000000-ee45d7b0c89f3a812d71 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 20V, Positive-QTOF | splash10-0udi-3900000000-afbae20abe9a3bf67887 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 40V, Positive-QTOF | splash10-0pvi-9100000000-011eafd0d4a01053591f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 10V, Negative-QTOF | splash10-0udi-0900000000-6ebf424524bdac5e1ffe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 20V, Negative-QTOF | splash10-0udi-0900000000-09de5ab77a0a8e1df453 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 40V, Negative-QTOF | splash10-05tf-4900000000-ccb71622a804193ac25e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 20V, Negative-QTOF | splash10-0udi-0900000000-ef9d0a438bc0672b1a39 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 40V, Negative-QTOF | splash10-0006-7900000000-366b79432d93e18b4133 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 10V, Positive-QTOF | splash10-0udi-0900000000-0250a390f927b022dd08 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 20V, Positive-QTOF | splash10-0pbi-6900000000-4ed0414891e9d698330c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethofuran 40V, Positive-QTOF | splash10-05n3-9300000000-fcef5d498e3e40db2621 | 2021-09-23 | Wishart Lab | View Spectrum |
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