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 18:47:10 UTC |
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Update Date | 2022-03-07 02:53:57 UTC |
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HMDB ID | HMDB0034011 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran |
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Description | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Thus, 2-(2,4-dihydroxyphenyl)-5,6-dimethoxybenzofuran is considered to be a flavonoid. Based on a literature review very few articles have been published on 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran. |
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Structure | COC1=C(OC)C=C2C=C(OC2=C1)C1=C(O)C=C(O)C=C1 InChI=1S/C16H14O5/c1-19-15-6-9-5-14(21-13(9)8-16(15)20-2)11-4-3-10(17)7-12(11)18/h3-8,17-18H,1-2H3 |
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Synonyms | Value | Source |
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2',4'-Dihydroxy-5,6-dimethoxy-2-phenylbenzofuran | HMDB |
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Chemical Formula | C16H14O5 |
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Average Molecular Weight | 286.2794 |
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Monoisotopic Molecular Weight | 286.084123558 |
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IUPAC Name | 4-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol |
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Traditional Name | 4-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol |
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CAS Registry Number | 67492-33-5 |
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SMILES | COC1=C(OC)C=C2C=C(OC2=C1)C1=C(O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H14O5/c1-19-15-6-9-5-14(21-13(9)8-16(15)20-2)11-4-3-10(17)7-12(11)18/h3-8,17-18H,1-2H3 |
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InChI Key | TTWXNRBRBJPLQH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- 2-phenylbenzofuran
- Phenylbenzofuran
- Benzofuran
- Resorcinol
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 178 - 180 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O)C=C1O[Si](C)(C)C)=C2 | 2724.7 | Semi standard non polar | 33892256 | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,1TMS,isomer #2 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O[Si](C)(C)C)C=C1O)=C2 | 2765.0 | Semi standard non polar | 33892256 | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)=C2 | 2690.6 | Semi standard non polar | 33892256 | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)=C2 | 3002.9 | Semi standard non polar | 33892256 | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,1TBDMS,isomer #2 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)=C2 | 3046.5 | Semi standard non polar | 33892256 | 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)OC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)=C2 | 3222.3 | Semi standard non polar | 33892256 |
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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 - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-059f-0190000000-36909f2ffae9bb495868 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran GC-MS (2 TMS) - 70eV, Positive | splash10-066r-4019500000-1e73f626629de1a5530c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 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 - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 10V, Positive-QTOF | splash10-000i-0090000000-311e886347c48abcb538 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 20V, Positive-QTOF | splash10-000i-0090000000-2e2a510530c4adb4737f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 40V, Positive-QTOF | splash10-0rtm-1190000000-1e94b57524d83b6c431e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 10V, Negative-QTOF | splash10-000i-0090000000-3a3c90bf60fb1f394fa9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 20V, Negative-QTOF | splash10-000i-0090000000-5b6af597f794d3d672aa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 40V, Negative-QTOF | splash10-054k-2790000000-8fa5b0ab51652c28a596 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 10V, Negative-QTOF | splash10-000i-0090000000-14912e1703be5edd027d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 20V, Negative-QTOF | splash10-000i-0090000000-e904378bd2fa90f0b2ff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 40V, Negative-QTOF | splash10-029g-0490000000-e218cb95f077e028ffe9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 10V, Positive-QTOF | splash10-000i-0090000000-b239d41c6032c85540b2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 20V, Positive-QTOF | splash10-000i-0090000000-304c62b49056b89e807f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(2,4-Dihydroxyphenyl)-5,6-dimethoxybenzofuran 40V, Positive-QTOF | splash10-0uxu-0290000000-38a5beae28701dd3415b | 2021-09-24 | Wishart Lab | View Spectrum |
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