Record Information |
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Version | 1.0 |
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Created at | 2022-12-22 20:01:19 UTC |
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Updated at | 2024-04-19 09:37:29 UTC |
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NP-MRD ID | NP0331323 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Oxandrastin A |
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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](OC(C)=O)C2(C)C InChI=1S/C30H42O8/c1-15-13-21-27(7)14-19(37-17(3)31)24(38-18(4)32)26(5,6)20(27)11-12-28(21,8)30(25(35)36-10)23(34)16(2)22(33)29(15,30)9/h13,19-21,24,34H,11-12,14H2,1-10H3/t19-,20+,21-,24-,27+,28-,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H42O8 |
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Average Mass | 530.6580 Da |
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Monoisotopic Mass | 530.28797 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](OC(C)=O)C2(C)C |
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InChI Identifier | InChI=1S/C30H42O8/c1-15-13-21-27(7)14-19(37-17(3)31)24(38-18(4)32)26(5,6)20(27)11-12-28(21,8)30(25(35)36-10)23(34)16(2)22(33)29(15,30)9/h13,19-21,24,34H,11-12,14H2,1-10H3/t19-,20+,21-,24-,27+,28-,29-,30+/m0/s1 |
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InChI Key | ADSMLNLFVFIIIP-AQYOGRKJSA-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, CDCl3, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, 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, CDCl3, 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, CDCl3, 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, CDCl3, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | ahmed.elbanna@pharma.cu.edu.eg | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.92 MHz, CDCl3, 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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