| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:33:18 UTC |
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| Updated at | 2022-09-12 15:33:18 UTC |
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| NP-MRD ID | NP0330321 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,3s,6r,8e,10r,13s,14s,16s)-3,6,14-trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0¹,¹⁰]hexadec-8-en-16-yl propanoate |
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| Description | (1r,3s,6r,8e,10r,13s,14s,16s)-3,6,14-trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0¹,¹⁰]hexadec-8-en-16-yl propanoate is found in Pieris formosa. Based on a literature review very few articles have been published on (1R,3S,6R,8Z,10R,13S,14S,16S)-3,6,14-trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0¹,¹⁰]Hexadec-8-en-16-yl propanoate. |
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| Structure | CCC(=O)O[C@H]1[C@@H]2CC[C@@H]3\C(C)=C\C[C@@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]13C[C@]2(C)O InChI=1S/C23H36O6/c1-6-18(26)29-20-15-9-8-14-13(2)7-10-17(25)21(3,4)19(27)16(24)11-23(14,20)12-22(15,5)28/h7,14-17,20,24-25,28H,6,8-12H2,1-5H3/b13-7+/t14-,15+,16+,17-,20+,22+,23-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,3S,6R,8Z,10R,13S,14S,16S)-3,6,14-Trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0,]hexadec-8-en-16-yl propanoic acid | Generator |
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| Chemical Formula | C23H36O6 |
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| Average Mass | 408.5350 Da |
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| Monoisotopic Mass | 408.25119 Da |
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| IUPAC Name | (1R,3S,6R,8E,10R,13S,14S,16S)-3,6,14-trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0^{1,10}]hexadec-8-en-16-yl propanoate |
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| Traditional Name | (1R,3S,6R,8E,10R,13S,14S,16S)-3,6,14-trihydroxy-5,5,9,14-tetramethyl-4-oxotricyclo[11.2.1.0^{1,10}]hexadec-8-en-16-yl propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(=O)O[C@H]1[C@@H]2CC[C@@H]3\C(C)=C\C[C@@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]13C[C@]2(C)O |
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| InChI Identifier | InChI=1S/C23H36O6/c1-6-18(26)29-20-15-9-8-14-13(2)7-10-17(25)21(3,4)19(27)16(24)11-23(14,20)12-22(15,5)28/h7,14-17,20,24-25,28H,6,8-12H2,1-5H3/b13-7+/t14-,15+,16+,17-,20+,22+,23-/m1/s1 |
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| InChI Key | JLLRIQKRZIZIFW-ZDYXKICTSA-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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