Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 03:38:15 UTC |
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Updated at | 2022-09-05 03:38:15 UTC |
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NP-MRD ID | NP0207144 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (11s)-5-methoxy-11-methyl-12,16-dioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,4,7,9(17),13-pentaene-3,6,15-trione |
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Description | (11S)-5-methoxy-11-methyl-12,16-dioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),4,8,13-pentaene-3,6,15-trione belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. (11s)-5-methoxy-11-methyl-12,16-dioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1,4,7,9(17),13-pentaene-3,6,15-trione is found in Ventilago denticulata. Based on a literature review very few articles have been published on (11S)-5-methoxy-11-methyl-12,16-dioxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),4,8,13-pentaene-3,6,15-trione. |
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Structure | COC1=CC(=O)C2=C3OC(=O)C=C4O[C@@H](C)CC(C=C2C1=O)=C34 InChI=1S/C17H12O6/c1-7-3-8-4-9-15(10(18)5-12(21-2)16(9)20)17-14(8)11(22-7)6-13(19)23-17/h4-7H,3H2,1-2H3/t7-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H12O6 |
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Average Mass | 312.2770 Da |
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Monoisotopic Mass | 312.06339 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C2=C3OC(=O)C=C4O[C@@H](C)CC(C=C2C1=O)=C34 |
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InChI Identifier | InChI=1S/C17H12O6/c1-7-3-8-4-9-15(10(18)5-12(21-2)16(9)20)17-14(8)11(22-7)6-13(19)23-17/h4-7H,3H2,1-2H3/t7-/m0/s1 |
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InChI Key | MGSFENSACNTJGR-ZETCQYMHSA-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isochromanequinones |
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Sub Class | Not Available |
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Direct Parent | Isochromanequinones |
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Alternative Parents | |
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Substituents | - Isochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Coumarin
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- 1-benzopyran
- Aryl ketone
- Quinone
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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