| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:57:22 UTC |
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| Updated at | 2021-06-29 23:51:14 UTC |
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| NP-MRD ID | NP0025975 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Tubipolide E |
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| Provided By | JEOL Database |
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| Description | Tubipolide E is found in Smyrnium cordifolium and Tubipora musica. Tubipolide E was first documented in 2001 (Duh, C.-Y., et al.). Based on a literature review very few articles have been published on (1S,3S,9R)-3-hydroxy-1,6,10-trimethyl-4,12-dioxatricyclo[7.5.0.0³,⁷]Tetradeca-6,10,13-trien-5-one. |
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| Structure | [H]O[C@@]12OC(=O)C(=C1C([H])([H])[C@@]1([H])C(=C([H])OC([H])=C([H])[C@@]1(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H18O4/c1-9-7-18-5-4-14(3)8-15(17)12(6-11(9)14)10(2)13(16)19-15/h4-5,7,11,17H,6,8H2,1-3H3/t11-,14-,15-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H18O4 |
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| Average Mass | 262.3050 Da |
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| Monoisotopic Mass | 262.12051 Da |
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| IUPAC Name | (1S,3S,9R)-3-hydroxy-1,6,10-trimethyl-4,12-dioxatricyclo[7.5.0.0^{3,7}]tetradeca-6,10,13-trien-5-one |
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| Traditional Name | (1S,3S,9R)-3-hydroxy-1,6,10-trimethyl-4,12-dioxatricyclo[7.5.0.0^{3,7}]tetradeca-6,10,13-trien-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@@]12OC(=O)C(=C1C([H])([H])[C@@]1([H])C(=C([H])OC([H])=C([H])[C@@]1(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C15H18O4/c1-9-7-18-5-4-14(3)8-15(17)12(6-11(9)14)10(2)13(16)19-15/h4-5,7,11,17H,6,8H2,1-3H3/t11-,14-,15-/m0/s1 |
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| InChI Key | SZJXRAIUCVONEM-CQDKDKBSSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | 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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