| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 23:58:59 UTC |
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| Updated at | 2022-09-09 23:58:59 UTC |
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| NP-MRD ID | NP0292447 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-2h-furo[2,3-c]xanthen-6-one |
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| Description | (2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-1H,2H,6H-furo[2,3-c]xanthen-6-one belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (2r)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-2h-furo[2,3-c]xanthen-6-one is found in Cratoxylum formosum. Based on a literature review very few articles have been published on (2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-1H,2H,6H-furo[2,3-c]xanthen-6-one. |
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| Structure | CC1(C)[C@H](CO)OC2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C12 InChI=1S/C18H16O6/c1-18(2)12(7-19)23-11-6-10(21)13-15(22)8-4-3-5-9(20)16(8)24-17(13)14(11)18/h3-6,12,19-21H,7H2,1-2H3/t12-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H16O6 |
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| Average Mass | 328.3200 Da |
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| Monoisotopic Mass | 328.09469 Da |
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| IUPAC Name | (2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-1H,2H,6H-furo[2,3-c]xanthen-6-one |
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| Traditional Name | (2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-2H-furo[2,3-c]xanthen-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)[C@H](CO)OC2=CC(O)=C3C(=O)C4=CC=CC(O)=C4OC3=C12 |
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| InChI Identifier | InChI=1S/C18H16O6/c1-18(2)12(7-19)23-11-6-10(21)13-15(22)8-4-3-5-9(20)16(8)24-17(13)14(11)18/h3-6,12,19-21H,7H2,1-2H3/t12-/m0/s1 |
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| InChI Key | WUWFQFXQCQBPCA-LBPRGKRZSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | Xanthones |
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| Alternative Parents | |
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| Substituents | - Xanthone
- Chromone
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Oxacycle
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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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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