Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 04:12:48 UTC |
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Updated at | 2021-07-15 16:57:29 UTC |
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NP-MRD ID | NP0007399 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Inonoblin C |
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Provided By | NPAtlas |
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Description | Inonoblin C is found in Inonotus obliquus. It was first documented in 2007 (PMID: 17980585). Based on a literature review very few articles have been published on 3-[4,5-dihydroxy-2-(6-methyl-4-oxo-4H-pyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one. |
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Structure | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C(C(=O)O2)C2=C([H])C(O[H])=C(O[H])C([H])=C2C2=C([H])C(=O)C([H])=C(O2)C([H])([H])[H])C([H])=C1O[H] InChI=1S/C25H18O9/c1-12-6-14(26)8-23(33-12)16-10-20(29)21(30)11-17(16)24-22(31)9-15(34-25(24)32)4-2-13-3-5-18(27)19(28)7-13/h2-11,27-31H,1H3/b4-2+ |
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Synonyms | Not Available |
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Chemical Formula | C25H18O9 |
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Average Mass | 462.4100 Da |
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Monoisotopic Mass | 462.09508 Da |
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IUPAC Name | 3-[4,5-dihydroxy-2-(6-methyl-4-oxo-4H-pyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one |
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Traditional Name | 3-[4,5-dihydroxy-2-(6-methyl-4-oxopyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(=O)C=C(O1)C1=CC(O)=C(O)C=C1C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C25H18O9/c1-12-6-14(26)8-23(33-12)16-10-20(29)21(30)11-17(16)24-22(31)9-15(34-25(24)32)4-2-13-3-5-18(27)19(28)7-13/h2-11,27-31H,1H3/b4-2+ |
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InChI Key | WJHRLIAIIVRKTD-DUXPYHPUSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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