Record Information |
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Version | 1.0 |
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Created at | 2022-12-22 20:08:43 UTC |
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Updated at | 2024-04-19 09:37:34 UTC |
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NP-MRD ID | NP0331325 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Oxandrastin C |
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Description | Not Available |
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Structure | [H][C@]12CC[C@@]3(C)[C@@]([H])(C=C(C)[C@@]4(C)C(=O)C(C)=C(O)[C@@]34C(=O)OC)[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C2(C)C InChI=1S/C28H40O7/c1-14-12-19-25(6)13-17(35-16(3)29)22(32)24(4,5)18(25)10-11-26(19,7)28(23(33)34-9)21(31)15(2)20(30)27(14,28)8/h12,17-19,22,31-32H,10-11,13H2,1-9H3/t17-,18+,19-,22-,25+,26-,27-,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H40O7 |
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Average Mass | 488.6210 Da |
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Monoisotopic Mass | 488.27740 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC[C@@]3(C)[C@@]([H])(C=C(C)[C@@]4(C)C(=O)C(C)=C(O)[C@@]34C(=O)OC)[C@]1(C)C[C@H](OC(C)=O)[C@H](O)C2(C)C |
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InChI Identifier | InChI=1S/C28H40O7/c1-14-12-19-25(6)13-17(35-16(3)29)22(32)24(4,5)18(25)10-11-26(19,7)28(23(33)34-9)21(31)15(2)20(30)27(14,28)8/h12,17-19,22,31-32H,10-11,13H2,1-9H3/t17-,18+,19-,22-,25+,26-,27-,28+/m0/s1 |
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InChI Key | PCJMUYJSISVGND-QCQJZTBVSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.08 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.91 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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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