Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 21:32:42 UTC |
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Updated at | 2021-07-15 17:10:41 UTC |
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NP-MRD ID | NP0012045 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Botryorhodine F |
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Provided By | NPAtlas |
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Description | Botryorhodine F is found in Pseudallescheria. It was first documented in 2013 (PMID: 23964677). Based on a literature review very few articles have been published on Botryorhodine F. |
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Structure | [H]OC1=C([H])C(=C2C(O[C@@]3([H])C(OC2=O)=C(C(=O)[C@@]([H])(O[H])[C@]3(O[H])C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])O[H])C([H])([H])[H] InChI=1S/C17H18O8/c1-6-4-9(19)8(5-18)13-10(6)16(22)25-12-7(2)11(20)14(21)17(3,23)15(12)24-13/h4,14-15,18-19,21,23H,5H2,1-3H3/t14-,15+,17-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O8 |
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Average Mass | 350.3230 Da |
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Monoisotopic Mass | 350.10017 Da |
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IUPAC Name | (3R,4R,5S)-4,5,14-trihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),7,12,14-tetraene-6,10-dione |
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Traditional Name | (3R,4R,5S)-4,5,14-trihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),7,12,14-tetraene-6,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=C(CO)C2=C1C(=O)OC1=C(C)C(=O)[C@@H](O)[C@@](C)(O)[C@H]1O2 |
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InChI Identifier | InChI=1S/C17H18O8/c1-6-4-9(19)8(5-18)13-10(6)16(22)25-12-7(2)11(20)14(21)17(3,23)15(12)24-13/h4,14-15,18-19,21,23H,5H2,1-3H3/t14-,15+,17-/m1/s1 |
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InChI Key | OCUOWDNBKMJDKW-HLLBOEOZSA-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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