| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 21:31:20 UTC |
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| Updated at | 2022-09-06 21:31:20 UTC |
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| NP-MRD ID | NP0238175 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2e,5r,6e,8s,11s,12s)-8-isopropyl-1,5,11-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol |
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| Description | (1r,2e,5r,6e,8s,11s,12s)-8-isopropyl-1,5,11-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol is found in Sarcophyton glaucum. |
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| Structure | CC(C)[C@@H]1CC[C@]2(C)O[C@](C)(CC[C@@H]2O)\C=C/C[C@@](C)(O)\C=C/1 InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,22)10-6-11-19(4)13-9-17(21)20(5,23-19)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6-,12-7-/t16-,17-,18+,19-,20-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H34O3 |
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| Average Mass | 322.4890 Da |
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| Monoisotopic Mass | 322.25079 Da |
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| IUPAC Name | (1R,2E,5R,6E,8S,11S,12S)-1,5,11-trimethyl-8-(propan-2-yl)-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol |
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| Traditional Name | (1R,2E,5R,6E,8S,11S,12S)-8-isopropyl-1,5,11-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,6-diene-5,12-diol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@@H]1CC[C@]2(C)O[C@](C)(CC[C@@H]2O)\C=C/C[C@@](C)(O)\C=C/1 |
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| InChI Identifier | InChI=1S/C20H34O3/c1-15(2)16-7-12-18(3,22)10-6-11-19(4)13-9-17(21)20(5,23-19)14-8-16/h6-7,11-12,15-17,21-22H,8-10,13-14H2,1-5H3/b11-6-,12-7-/t16-,17-,18+,19-,20-/m0/s1 |
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| InChI Key | NCJHATPLORRZDC-RZQDKWIUSA-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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