Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:32:08 UTC |
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Updated at | 2022-09-12 15:32:08 UTC |
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NP-MRD ID | NP0330311 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4r,10s,11r,13s,16s)-11-hydroxy-11-methyl-4-(prop-1-en-2-yl)-14-oxatetracyclo[8.5.1.0²,⁸.0¹³,¹⁶]hexadec-7-ene-6,9,15-trione |
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Description | (1r,2s,4r,10s,11r,13s,16s)-11-hydroxy-11-methyl-4-(prop-1-en-2-yl)-14-oxatetracyclo[8.5.1.0²,⁸.0¹³,¹⁶]hexadec-7-ene-6,9,15-trione is found in Sinularia scabra. Based on a literature review very few articles have been published on (1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-(prop-1-en-2-yl)-14-oxatetracyclo[8.5.1.0²,⁸.0¹³,¹⁶]Hexadec-7-ene-6,9,15-trione. |
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Structure | CC(=C)[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H](C[C@@](C)(O)[C@H]4C(=O)C2=CC(=O)C1)OC3=O InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14+,15+,16+,19+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O5 |
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Average Mass | 330.3800 Da |
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Monoisotopic Mass | 330.14672 Da |
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IUPAC Name | (1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-(prop-1-en-2-yl)-14-oxatetracyclo[8.5.1.0^{2,8}.0^{13,16}]hexadec-7-ene-6,9,15-trione |
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Traditional Name | (1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-(prop-1-en-2-yl)-14-oxatetracyclo[8.5.1.0^{2,8}.0^{13,16}]hexadec-7-ene-6,9,15-trione |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H](C[C@@](C)(O)[C@H]4C(=O)C2=CC(=O)C1)OC3=O |
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InChI Identifier | InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14+,15+,16+,19+/m0/s1 |
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InChI Key | NBNQTBIRANPTTL-PWENJLEFSA-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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