Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 21:58:19 UTC |
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Updated at | 2022-09-09 21:58:19 UTC |
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NP-MRD ID | NP0291032 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3r,5r,6s,8s,9r,10s,11r)-9-(acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradecan-10-yl (2r)-2-methylbutanoate |
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Description | (1r,2s,3r,5r,6s,8s,9r,10s,11r)-9-(acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradecan-10-yl (2r)-2-methylbutanoate is found in Pentanema indicum. |
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Structure | CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](O)C[C@H](C)[C@H]1OC(C)=O InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13+,14+,15-,16+,17-,18+,19-,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32O9 |
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Average Mass | 440.4890 Da |
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Monoisotopic Mass | 440.20463 Da |
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IUPAC Name | (1R,2S,3R,5R,6S,8S,9R,10S,11R)-9-(acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradecan-10-yl (2R)-2-methylbutanoate |
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Traditional Name | (1R,2S,3R,5R,6S,8S,9R,10S,11R)-9-(acetyloxy)-2,6-dihydroxy-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradecan-10-yl (2R)-2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](O)C[C@H](C)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C22H32O9/c1-7-9(2)20(26)29-16-14-11(4)21(27)30-17(14)18(25)22(6)19(31-22)13(24)8-10(3)15(16)28-12(5)23/h9-10,13-19,24-25H,4,7-8H2,1-3,5-6H3/t9-,10+,13+,14+,15-,16+,17-,18+,19-,22-/m1/s1 |
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InChI Key | JBZUUXNUAXEKGK-PVQCLHCPSA-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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