Record Information |
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Version | 1.0 |
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Created at | 2022-12-23 00:21:27 UTC |
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Updated at | 2024-04-19 09:38:17 UTC |
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NP-MRD ID | NP0331347 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Expansolide A |
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Description | Not Available |
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Structure | C[C@H]1C[C@@]2(CC3(CO2)C2CC3C(=C)C(C2)OC(C)=O)OC1=O InChI=1S/C17H22O5/c1-9-6-17(22-15(9)19)7-16(8-20-17)12-4-13(16)10(2)14(5-12)21-11(3)18/h9,12-14H,2,4-8H2,1,3H3/t9-,12?,13?,14?,16?,17-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H22O5 |
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Average Mass | 306.3580 Da |
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Monoisotopic Mass | 306.14672 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 | C[C@H]1C[C@@]2(CC3(CO2)C2CC3C(=C)C(C2)OC(C)=O)OC1=O |
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InChI Identifier | InChI=1S/C17H22O5/c1-9-6-17(22-15(9)19)7-16(8-20-17)12-4-13(16)10(2)14(5-12)21-11(3)18/h9,12-14H,2,4-8H2,1,3H3/t9-,12?,13?,14?,16?,17-/m0/s1 |
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InChI Key | HCLJMOPTDZVPLC-OHOJTIOQSA-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 NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | wenhuiling1984_whl@163.com | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | wenhuiling1984_whl@163.com | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | wenhuiling1984_whl@163.com | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.18 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.64 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.63 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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