Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 23:31:24 UTC |
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Updated at | 2022-09-10 23:31:24 UTC |
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NP-MRD ID | NP0306807 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2e)-3-hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid |
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Description | [(2e)-3-hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid is found in Xerocomus badius. |
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Structure | COC1=CC(=O)C2=CC(=CC=C2C1=O)C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C23H14O9/c1-31-16-9-15(25)14-8-11(4-7-13(14)19(16)26)17-20(27)21(32-23(17)30)18(22(28)29)10-2-5-12(24)6-3-10/h2-9,24,27H,1H3,(H,28,29)/b21-18+ |
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Synonyms | Not Available |
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Chemical Formula | C23H14O9 |
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Average Mass | 434.3560 Da |
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Monoisotopic Mass | 434.06378 Da |
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IUPAC Name | 2-[(2E)-3-hydroxy-4-(6-methoxy-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |
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Traditional Name | [(2E)-3-hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C2=CC(=CC=C2C1=O)C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C23H14O9/c1-31-16-9-15(25)14-8-11(4-7-13(14)19(16)26)17-20(27)21(32-23(17)30)18(22(28)29)10-2-5-12(24)6-3-10/h2-9,24,27H,1H3,(H,28,29)/b21-18+ |
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InChI Key | KCIVFFGRDAOYNR-DYTRJAOYSA-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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Classification | Not classified |
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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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