Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 19:59:22 UTC |
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Updated at | 2022-09-09 19:59:22 UTC |
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NP-MRD ID | NP0289680 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,5r,7s,9r,10r,12r)-7-(acetyloxy)-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.0¹,¹⁰.0⁴,⁹]pentadecan-5-yl acetate |
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Description | (1r,4r,5r,7s,9r,10r,12r)-7-(acetyloxy)-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.0¹,¹⁰.0⁴,⁹]pentadecan-5-yl acetate is found in Zea mays. |
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Structure | CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)CC[C@@]34C[C@@](C[C@]3(C)[C@H]2C1=O)(OC4=O)C1=CC=CO1 InChI=1S/C24H28O8/c1-13(25)30-15-10-17(31-14(2)26)21(3)7-8-23-12-24(32-20(23)28,16-6-5-9-29-16)11-22(23,4)19(21)18(15)27/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+,19-,21-,22+,23-,24-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H28O8 |
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Average Mass | 444.4800 Da |
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Monoisotopic Mass | 444.17842 Da |
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IUPAC Name | (1R,4R,5R,7S,9R,10R,12R)-7-(acetyloxy)-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.0^{1,10}.0^{4,9}]pentadecan-5-yl acetate |
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Traditional Name | (1R,4R,5R,7S,9R,10R,12R)-7-(acetyloxy)-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.0^{1,10}.0^{4,9}]pentadecan-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(C)CC[C@@]34C[C@@](C[C@]3(C)[C@H]2C1=O)(OC4=O)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C24H28O8/c1-13(25)30-15-10-17(31-14(2)26)21(3)7-8-23-12-24(32-20(23)28,16-6-5-9-29-16)11-22(23,4)19(21)18(15)27/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3/t15-,17+,19-,21-,22+,23-,24-/m0/s1 |
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InChI Key | IQXUYSXCJCVVPA-ZBZPHHAUSA-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 | Species Name | Source | Reference |
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Zea mays | LOTUS Database | |
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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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