| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 02:31:47 UTC |
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| Updated at | 2021-07-15 16:51:23 UTC |
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| NP-MRD ID | NP0005222 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Periconicin B |
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| Provided By | NPAtlas |
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| Description | Periconicin B is found in Periconia atropurpurea, Periconia sp. and Taxus cuspidata . Based on a literature review very few articles have been published on (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.0³,⁷]Tetradeca-8,11-diene-8-carbaldehyde. |
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| Structure | [H]OC([H])([H])[C@]([H])(C1=C2C([H])([H])\C([H])=C(C([H])=O)/[C@@]3([H])C(=O)[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H] InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11-,12-,15+,17-,18-,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H28O4 |
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| Average Mass | 332.4400 Da |
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| Monoisotopic Mass | 332.19876 Da |
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| IUPAC Name | (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-8,11-diene-8-carbaldehyde |
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| Traditional Name | (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.0^{3,7}]tetradeca-8,11-diene-8-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CO)C1=C2C\C=C(C=O)/[C@@H]3[C@@H](C[C@@]2(C)CC1)[C@@H](C)[C@@H](O)C3=O |
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| InChI Identifier | InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11?,12-,15+,17-,18-,20-/m1/s1 |
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| InChI Key | NDSSXIGJWWQDCU-XWTNHUPPSA-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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