| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:32:50 UTC |
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| Updated at | 2021-07-15 17:17:04 UTC |
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| NP-MRD ID | NP0014355 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Epoxyroussoedione |
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| Provided By | NPAtlas |
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| Description | Epoxyroussoedione is found in Roussoella and Roussoella japanensis. Epoxyroussoedione was first documented in 2015 (PMID: 26110600). Based on a literature review very few articles have been published on (1S,2R,10R)-2,4-dihydroxy-6-methoxy-12-methyl-11,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6,12-tetraene-9,14-dione. |
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| Structure | [H]OC1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])C(=O)[C@]13O[C@]1(C(=O)C([H])=C(O3)C([H])([H])[H])[C@]2([H])O[H] InChI=1S/C15H12O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,13,16,19H,1-2H3/t13-,14-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H12O7 |
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| Average Mass | 304.2540 Da |
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| Monoisotopic Mass | 304.05830 Da |
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| IUPAC Name | (1S,2R,10R)-2,4-dihydroxy-6-methoxy-12-methyl-11,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7,12-tetraene-9,14-dione |
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| Traditional Name | (1S,2R,10R)-2,4-dihydroxy-6-methoxy-12-methyl-11,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7,12-tetraene-9,14-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(O)=C2[C@@H](O)[C@@]34O[C@@]3(OC(C)=CC4=O)C(=O)C2=C1 |
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| InChI Identifier | InChI=1S/C15H12O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,13,16,19H,1-2H3/t13-,14-,15+/m1/s1 |
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| InChI Key | KEIJFRPZODFUBZ-KFWWJZLASA-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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