Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:34:11 UTC |
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Updated at | 2022-09-12 16:34:12 UTC |
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NP-MRD ID | NP0330828 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5-dihydroxy-4,4-dimethyl-2-(2-methylpropanoyl)-6-{[(2s,3r)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-3,4-dihydro-1-benzopyran-6-yl]methyl}cyclohexa-2,5-dien-1-one |
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Description | 3,5-dihydroxy-4,4-dimethyl-2-(2-methylpropanoyl)-6-{[(2s,3r)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-3,4-dihydro-1-benzopyran-6-yl]methyl}cyclohexa-2,5-dien-1-one is found in Hypericum japonicum. |
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Structure | CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C3=C(O[C@@](C)(CCC=C(C)C)[C@H](O)C3)C(C(=O)C(C)C)=C2O)C1=O InChI=1S/C33H44O9/c1-15(2)11-10-12-33(9)21(34)14-19-26(37)18(27(38)22(29(19)42-33)24(35)16(3)4)13-20-28(39)23(25(36)17(5)6)31(41)32(7,8)30(20)40/h11,16-17,21,34,37-38,40-41H,10,12-14H2,1-9H3/t21-,33+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H44O9 |
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Average Mass | 584.7060 Da |
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Monoisotopic Mass | 584.29853 Da |
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IUPAC Name | 3,5-dihydroxy-4,4-dimethyl-2-(2-methylpropanoyl)-6-{[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}cyclohexa-2,5-dien-1-one |
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Traditional Name | 3,5-dihydroxy-4,4-dimethyl-2-(2-methylpropanoyl)-6-{[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-3,4-dihydro-1-benzopyran-6-yl]methyl}cyclohexa-2,5-dien-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C3=C(O[C@@](C)(CCC=C(C)C)[C@H](O)C3)C(C(=O)C(C)C)=C2O)C1=O |
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InChI Identifier | InChI=1S/C33H44O9/c1-15(2)11-10-12-33(9)21(34)14-19-26(37)18(27(38)22(29(19)42-33)24(35)16(3)4)13-20-28(39)23(25(36)17(5)6)31(41)32(7,8)30(20)40/h11,16-17,21,34,37-38,40-41H,10,12-14H2,1-9H3/t21-,33+/m1/s1 |
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InChI Key | WYBCAJMBZLDJBI-PPGPUPIYSA-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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