| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:50:12 UTC |
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| Updated at | 2022-03-17 20:50:12 UTC |
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| NP-MRD ID | NP0048045 |
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| Secondary Accession Numbers | None |
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| Natural Product 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 Mass | 508.4304 Da |
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| Monoisotopic Mass | 508.10056 Da |
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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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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Agaricus bisporus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
| | Pleurotus ostreatus | FooDB | - Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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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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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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