Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 07:22:26 UTC |
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Updated at | 2022-09-02 07:22:27 UTC |
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NP-MRD ID | NP0151111 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4,5-dimethoxy-7-methyl-2-oxo-5h,7h,8h-pyrano[3,2-c]pyran-3-yl}methyl acetate |
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Description | {4,5-Dimethoxy-7-methyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-3-yl}methyl acetate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. {4,5-dimethoxy-7-methyl-2-oxo-5h,7h,8h-pyrano[3,2-c]pyran-3-yl}methyl acetate is found in Gelasinospora heterospora. {4,5-Dimethoxy-7-methyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-3-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1OC(C)CC2=C1C(OC)=C(COC(C)=O)C(=O)O2 InChI=1S/C14H18O7/c1-7-5-10-11(14(18-4)20-7)12(17-3)9(13(16)21-10)6-19-8(2)15/h7,14H,5-6H2,1-4H3 |
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Synonyms | Value | Source |
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{4,5-dimethoxy-7-methyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C14H18O7 |
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Average Mass | 298.2910 Da |
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Monoisotopic Mass | 298.10525 Da |
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IUPAC Name | {4,5-dimethoxy-7-methyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-3-yl}methyl acetate |
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Traditional Name | {4,5-dimethoxy-7-methyl-2-oxo-5H,7H,8H-pyrano[3,2-c]pyran-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1OC(C)CC2=C1C(OC)=C(COC(C)=O)C(=O)O2 |
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InChI Identifier | InChI=1S/C14H18O7/c1-7-5-10-11(14(18-4)20-7)12(17-3)9(13(16)21-10)6-19-8(2)15/h7,14H,5-6H2,1-4H3 |
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InChI Key | JWDVWAUYGXBPCU-UHFFFAOYSA-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 pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Pyranones and derivatives |
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Alternative Parents | |
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Substituents | - Alkyl aryl ether
- Pyranone
- Heteroaromatic compound
- Vinylogous ester
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen 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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