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 17:38:05 UTC |
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Update Date | 2022-03-07 02:52:38 UTC |
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HMDB ID | HMDB0030635 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Pyrufuran |
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Description | alpha-Pyrufuran, also known as α-pyrufuran, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. alpha-Pyrufuran has been detected, but not quantified in, pears (Pyrus communis) and pomes. This could make alpha-pyrufuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Pyrufuran. |
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Structure | COC1=C2OC3=CC=CC=C3C2=C(OC)C(O)=C1OC InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 |
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Synonyms | Value | Source |
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1,3,4-Trimethoxy-2-dibenzofuranol | Kegg | a-Pyrufuran | Generator | Α-pyrufuran | Generator | 1,3,4-Trimethoxy-2-dibenzofuranol, 9ci | HMDB | 1,3,4-Trimethoxydibenzofuran-2-ol | HMDB |
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Chemical Formula | C15H14O5 |
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Average Molecular Weight | 274.2687 |
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Monoisotopic Molecular Weight | 274.084123558 |
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IUPAC Name | 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-ol |
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Traditional Name | α-pyrufuran |
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CAS Registry Number | 88256-05-7 |
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SMILES | COC1=C2OC3=CC=CC=C3C2=C(OC)C(O)=C1OC |
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InChI Identifier | InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 |
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InChI Key | LZNMTWGKSPOPIR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Dibenzofurans |
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Direct Parent | Dibenzofurans |
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Alternative Parents | |
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Substituents | - Dibenzofuran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - alpha-Pyrufuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-0597-0090000000-44e1fb82ab9f1f669ac3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Pyrufuran GC-MS (1 TMS) - 70eV, Positive | splash10-0ff0-3049000000-4e7d62db511e58e64c4b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Pyrufuran 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 - alpha-Pyrufuran 10V, Positive-QTOF | splash10-004i-0090000000-0cb243d4765f56614cdb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 20V, Positive-QTOF | splash10-004i-0090000000-e1a382772a5d721312be | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 40V, Positive-QTOF | splash10-056r-0390000000-23f43d34e2704dbb2b01 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 10V, Negative-QTOF | splash10-00di-0090000000-e8e75c32b802d19a56a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 20V, Negative-QTOF | splash10-00di-0090000000-2f91a40165831372563f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 40V, Negative-QTOF | splash10-0a70-1970000000-89096d17164806fc7c25 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 10V, Positive-QTOF | splash10-004i-0090000000-369e429e4458b56edc5e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 20V, Positive-QTOF | splash10-004i-0090000000-369e429e4458b56edc5e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 40V, Positive-QTOF | splash10-0hg9-1940000000-51597c4995ce96941c0d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 10V, Negative-QTOF | splash10-00di-0090000000-7dbb1e549f6404042b70 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 20V, Negative-QTOF | splash10-00di-0090000000-9e077557cc523d7ec79d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Pyrufuran 40V, Negative-QTOF | splash10-000i-3960000000-ed7ad808e66099faf7a2 | 2021-09-25 | Wishart Lab | View Spectrum |
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