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 19:36:09 UTC |
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Update Date | 2022-03-07 02:54:12 UTC |
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HMDB ID | HMDB0034701 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran |
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Description | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,2,4,7-tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran has been detected, but not quantified in, mushrooms. This could make 1,2,4,7-tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran a potential biomarker for the consumption of these foods. |
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Structure | CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 InChI=1S/C26H20O11/c1-11(27)33-20-10-19-17(9-18(20)32)22-25(36-14(4)30)23(34-12(2)28)21(15-5-7-16(31)8-6-15)24(26(22)37-19)35-13(3)29/h5-10,31-32H,1-4H3 |
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Synonyms | Value | Source |
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10,12,13-Tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetic acid | Generator |
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Chemical Formula | C26H20O11 |
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Average Molecular Weight | 508.4304 |
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Monoisotopic Molecular Weight | 508.100561482 |
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IUPAC Name | 10,12,13-tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetate |
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Traditional Name | 10,12,13-tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetate |
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CAS Registry Number | 112209-52-6 |
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SMILES | CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 |
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InChI Identifier | InChI=1S/C26H20O11/c1-11(27)33-20-10-19-17(9-18(20)32)22-25(36-14(4)30)23(34-12(2)28)21(15-5-7-16(31)8-6-15)24(26(22)37-19)35-13(3)29/h5-10,31-32H,1-4H3 |
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InChI Key | AXELIAYKPOXUSU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. |
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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 | Phenylbenzofurans |
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Direct Parent | Phenylbenzofurans |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #1 | CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O)C=C3)C(OC(C)=O)=C1O2 | 3789.1 | Semi standard non polar | 33892256 | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #2 | CC(=O)OC1=CC2=C(C=C1O)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(OC(C)=O)=C1O2 | 3844.9 | Semi standard non polar | 33892256 | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TMS,isomer #1 | CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(OC(C)=O)=C1O2 | 3872.7 | Semi standard non polar | 33892256 | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #1 | CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O)C=C3)C(OC(C)=O)=C1O2 | 3969.2 | Semi standard non polar | 33892256 | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #2 | CC(=O)OC1=CC2=C(C=C1O)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC(C)=O)=C1O2 | 4026.2 | Semi standard non polar | 33892256 | 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TBDMS,isomer #1 | CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC(C)=O)=C1O2 | 4221.3 | 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 - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1000900000-af3bddf65483ea8e5043 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (2 TMS) - 70eV, Positive | splash10-00kb-2000093000-ce75c54452c2d7e36c91 | 2017-10-06 | 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 - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF | splash10-066r-0000930000-8612ace1fafbec95d221 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF | splash10-016r-0000900000-2d23381ffb59b71853f7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF | splash10-00di-0000900000-33b3f395da228d81cce9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF | splash10-014i-0000930000-b598c5aa61b4b5771d37 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF | splash10-066r-0000900000-8d49f465d17365f96f1d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF | splash10-00di-2000900000-34ba2f731784d306e6d0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF | splash10-066r-0000920000-84f425fa0104e45ed459 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF | splash10-00di-0000900000-7dfdf77363091e3f69e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF | splash10-00di-1000900000-2b11dcf2464d885aa887 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF | splash10-01di-0000910000-0fb8135d3f94b95a7bb3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF | splash10-00fr-0000900000-311dee524abc1929d041 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF | splash10-05fr-0000900000-e429c533571042322488 | 2021-09-22 | Wishart Lab | View Spectrum |
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