Record Information |
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Version | 1.0 |
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Created at | 2023-05-17 12:03:09 UTC |
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Updated at | 2024-04-19 09:47:56 UTC |
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NP-MRD ID | NP0331631 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (±)-Blestanol K |
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Description | Not Available |
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Structure | COC1=C2C(C3=CC=C(O)C=C3)C3=C(CCC2=C(CC2=CC=C(O)C=C2)C(O)=C1)C=C(O)C=C3 InChI=1S/C29H26O5/c1-34-27-16-26(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-15-22(32)11-13-23(19)28(29(24)27)18-4-9-21(31)10-5-18/h2-5,7-11,13,15-16,28,30-33H,6,12,14H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H26O5 |
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Average Mass | 454.5220 Da |
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Monoisotopic Mass | 454.17802 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 | COC1=C2C(C3=CC=C(O)C=C3)C3=C(CCC2=C(CC2=CC=C(O)C=C2)C(O)=C1)C=C(O)C=C3 |
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InChI Identifier | InChI=1S/C29H26O5/c1-34-27-16-26(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-15-22(32)11-13-23(19)28(29(24)27)18-4-9-21(31)10-5-18/h2-5,7-11,13,15-16,28,30-33H,6,12,14H2,1H3 |
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InChI Key | PCNQOIKGXUCERS-UHFFFAOYSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | opatz@uni-mainz.de | Not Available | Not Available | 2023-05-17 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.133706048 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.919408309 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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