Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:05:42 UTC |
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Updated at | 2022-09-10 00:05:42 UTC |
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NP-MRD ID | NP0292524 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,7s,8r)-8-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-4-hydroxy-8-methyl-7-(3-methylbut-2-en-1-yl)-1-[(2r)-2-methylbutanoyl]bicyclo[3.3.1]non-3-ene-2,9-dione |
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Description | (1r,5r,7s,8r)-8-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-4-hydroxy-8-methyl-7-(3-methylbut-2-en-1-yl)-1-[(2r)-2-methylbutanoyl]bicyclo[3.3.1]non-3-ene-2,9-dione is found in Hypericum prolificum. |
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Structure | CC[C@@H](C)C(=O)[C@@]12C(=O)C=C(O)[C@@H](C[C@H](CC=C(C)C)[C@@]1(C)CC\C=C(/C)CCC=C(C)C)C2=O InChI=1S/C31H46O4/c1-9-23(7)28(34)31-27(33)19-26(32)25(29(31)35)18-24(16-15-21(4)5)30(31,8)17-11-14-22(6)13-10-12-20(2)3/h12,14-15,19,23-25,32H,9-11,13,16-18H2,1-8H3/b22-14+/t23-,24+,25-,30-,31-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H46O4 |
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Average Mass | 482.7050 Da |
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Monoisotopic Mass | 482.33961 Da |
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IUPAC Name | (1R,5R,7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-4-hydroxy-8-methyl-7-(3-methylbut-2-en-1-yl)-1-[(2R)-2-methylbutanoyl]bicyclo[3.3.1]non-3-ene-2,9-dione |
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Traditional Name | (1R,5R,7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-4-hydroxy-8-methyl-7-(3-methylbut-2-en-1-yl)-1-[(2R)-2-methylbutanoyl]bicyclo[3.3.1]non-3-ene-2,9-dione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)[C@@]12C(=O)C=C(O)[C@@H](C[C@H](CC=C(C)C)[C@@]1(C)CC\C=C(/C)CCC=C(C)C)C2=O |
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InChI Identifier | InChI=1S/C31H46O4/c1-9-23(7)28(34)31-27(33)19-26(32)25(29(31)35)18-24(16-15-21(4)5)30(31,8)17-11-14-22(6)13-10-12-20(2)3/h12,14-15,19,23-25,32H,9-11,13,16-18H2,1-8H3/b22-14+/t23-,24+,25-,30-,31-/m1/s1 |
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InChI Key | PBOGLNZYQKLFOG-LWLPUQLBSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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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