| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:34:34 UTC |
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| Updated at | 2021-07-15 17:17:11 UTC |
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| NP-MRD ID | NP0014396 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Botryosphaerin A |
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| Provided By | NPAtlas |
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| Description | Botryosphaerin A is found in Botryosphaeria. Based on a literature review very few articles have been published on 7,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one. |
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| Structure | [H]OC1=C(O[H])C2=C(C([H])=C1OC([H])([H])[H])C([H])=C(OC2=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H] InChI=1S/C13H14O6/c1-6(14)3-8-4-7-5-9(18-2)11(15)12(16)10(7)13(17)19-8/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H14O6 |
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| Average Mass | 266.2490 Da |
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| Monoisotopic Mass | 266.07904 Da |
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| IUPAC Name | 7,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one |
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| Traditional Name | 7,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(O)C(O)=C2C(=O)OC(C[C@H](C)O)=CC2=C1 |
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| InChI Identifier | InChI=1S/C13H14O6/c1-6(14)3-8-4-7-5-9(18-2)11(15)12(16)10(7)13(17)19-8/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1 |
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| InChI Key | UTVGKXNRFZBOGA-LURJTMIESA-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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