| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 19:25:06 UTC |
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| Updated at | 2022-04-28 19:25:07 UTC |
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| NP-MRD ID | NP0074264 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Khayalactone |
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| Description | (+)-Khayalactone is found in Khaya anthotheca. |
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| Structure | COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)O[C@]4(CC(=O)[C@H]2O)[C@H](CC[C@]2(C)[C@@H]4CC(=O)O[C@H]2C2=COC=C2)[C@]13C InChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3/t16-,17?,18+,21-,22+,23-,24-,25-,26-,27+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H34O9 |
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| Average Mass | 502.5600 Da |
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| Monoisotopic Mass | 502.22028 Da |
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| IUPAC Name | methyl 2-[(1S,2S,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.1^{11,14}.0^{1,10}.0^{2,7}]nonadecan-19-yl]acetate |
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| Traditional Name | methyl [(1S,2S,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.1^{11,14}.0^{1,10}.0^{2,7}]nonadecan-19-yl]acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)O[C@]4(CC(=O)[C@H]2O)[C@H](CC[C@]2(C)[C@@H]4CC(=O)O[C@H]2C2=COC=C2)[C@]13C |
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| InChI Identifier | InChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3/t16-,17?,18+,21-,22+,23-,24-,25-,26-,27+/m1/s1 |
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| InChI Key | FGRMZTOWXXCZRL-HLIYUQHISA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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