Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 12:00:28 UTC |
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Updated at | 2022-09-08 12:00:29 UTC |
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NP-MRD ID | NP0267274 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2e,6z,10e)-1,12-dihydroxy-2,8,10-trimethyldodeca-2,6,10-trien-6-yl]oxy}oxan-3-yl (2e)-2-methylbut-2-enoate |
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Description | 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2e,6z,10e)-1,12-dihydroxy-2,8,10-trimethyldodeca-2,6,10-trien-6-yl]oxy}oxan-3-yl (2e)-2-methylbut-2-enoate is found in Pallenis hierochuntica. |
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Structure | C\C=C(/C)C(=O)OC1C(COC(C)=O)OC(O\C(CC\C=C(/C)CO)=C/C(C)C\C(C)=C\CO)C(OC(C)=O)C1OC(C)=O InChI=1S/C32H48O12/c1-9-22(5)31(38)44-28-27(18-39-23(6)35)43-32(30(41-25(8)37)29(28)40-24(7)36)42-26(12-10-11-20(3)17-34)16-21(4)15-19(2)13-14-33/h9,11,13,16,21,27-30,32-34H,10,12,14-15,17-18H2,1-8H3/b19-13+,20-11+,22-9+,26-16- |
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Synonyms | Not Available |
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Chemical Formula | C32H48O12 |
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Average Mass | 624.7240 Da |
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Monoisotopic Mass | 624.31458 Da |
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IUPAC Name | 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2E,6Z,10E)-1,12-dihydroxy-2,8,10-trimethyldodeca-2,6,10-trien-6-yl]oxy}oxan-3-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | 4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2E,6Z,10E)-1,12-dihydroxy-2,8,10-trimethyldodeca-2,6,10-trien-6-yl]oxy}oxan-3-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)OC1C(COC(C)=O)OC(O\C(CC\C=C(/C)CO)=C/C(C)C\C(C)=C\CO)C(OC(C)=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C32H48O12/c1-9-22(5)31(38)44-28-27(18-39-23(6)35)43-32(30(41-25(8)37)29(28)40-24(7)36)42-26(12-10-11-20(3)17-34)16-21(4)15-19(2)13-14-33/h9,11,13,16,21,27-30,32-34H,10,12,14-15,17-18H2,1-8H3/b19-13+,20-11+,22-9+,26-16- |
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InChI Key | KAOBVTQISHZBLY-GYLQRSQTSA-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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