Record Information |
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Version | 1.0 |
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Created at | 2023-11-02 12:00:52 UTC |
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Updated at | 2024-05-04 05:44:24 UTC |
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NP-MRD ID | NP0332094 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | maydistacin E |
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Description | Not Available |
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Structure | [H][C@]12C[C@H]3O[C@]3(C)[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O InChI=1S/C27H40O6/c1-16-8-7-9-17(2)12-13-26(5)20(14-22-27(6,33-22)21(29)11-10-16)23(24(30)25(26)31)18(3)15-32-19(4)28/h8,12,18,20-22,29-30H,7,9-11,13-15H2,1-6H3/b16-8+,17-12+/t18-,20-,21+,22-,26+,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H40O6 |
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Average Mass | 460.6110 Da |
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Monoisotopic Mass | 460.28249 Da |
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IUPAC Name | (2S)-2-[(1R,3R,5R,6S,9E,13E,16S)-6,18-dihydroxy-5,9,13,16-tetramethyl-17-oxo-4-oxatricyclo[14.3.0.0^{3,5}]nonadeca-9,13,18-trien-19-yl]propyl acetate |
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Traditional Name | (2S)-2-[(1R,3R,5R,6S,9E,13E,16S)-6,18-dihydroxy-5,9,13,16-tetramethyl-17-oxo-4-oxatricyclo[14.3.0.0^{3,5}]nonadeca-9,13,18-trien-19-yl]propyl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@H]3O[C@]3(C)[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O |
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InChI Identifier | InChI=1S/C27H40O6/c1-16-8-7-9-17(2)12-13-26(5)20(14-22-27(6,33-22)21(29)11-10-16)23(24(30)25(26)31)18(3)15-32-19(4)28/h8,12,18,20-22,29-30H,7,9-11,13-15H2,1-6H3/b16-8+,17-12+/t18-,20-,21+,22-,26+,27-/m1/s1 |
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InChI Key | BKCXIWLUVFCLKG-DXNIQAHZSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400, CDCl3, simulated) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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maydis | | |
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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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