Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:30:30 UTC |
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Updated at | 2021-07-15 16:47:54 UTC |
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NP-MRD ID | NP0003978 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cryphonectric acid |
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Provided By | NPAtlas |
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Description | Cryphonectric acid is found in Cryphonectria parasitica. It was first documented in 2002 (PMID: 11809063). Based on a literature review very few articles have been published on 4-(4,6-dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,5-dihydroxybenzoic acid. |
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Structure | [H]OC(=O)C1=C([H])C(O[H])=C(C(O[H])=C1[H])[C@@]1([H])OC(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C12 InChI=1S/C15H10O8/c16-6-3-7-11(10(19)4-6)15(22)23-13(7)12-8(17)1-5(14(20)21)2-9(12)18/h1-4,13,16-19H,(H,20,21)/t13-/m0/s1 |
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Synonyms | Value | Source |
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4-(4,6-Dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,5-dihydroxybenzoate | Generator | Cryphonectrate | Generator |
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Chemical Formula | C15H10O8 |
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Average Mass | 318.2370 Da |
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Monoisotopic Mass | 318.03757 Da |
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IUPAC Name | 4-[(1S)-4,6-dihydroxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid |
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Traditional Name | 4-[(1S)-4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC(O)=C(C2OC(=O)C3=C(O)C=C(O)C=C23)C(O)=C1 |
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InChI Identifier | InChI=1S/C15H10O8/c16-6-3-7-11(10(19)4-6)15(22)23-13(7)12-8(17)1-5(14(20)21)2-9(12)18/h1-4,13,16-19H,(H,20,21) |
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InChI Key | MYNCQCHJQQBWNF-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, 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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