| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:25:40 UTC |
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| Updated at | 2021-06-29 23:50:05 UTC |
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| NP-MRD ID | NP0025256 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | gelomulide P |
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| Provided By | JEOL Database |
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| Description | gelomulide P is found in Gelonium aequoreum. gelomulide P was first documented in 2008 (Lee, C.-L., et al.). Based on a literature review very few articles have been published on (1S,3R,8R,10S,11R,12R,14R,16R)-14-hydroxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0¹,³.0⁴,⁸.0¹¹,¹⁶]Octadec-4-en-12-yl acetate. |
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| Structure | [H]O[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C4[C@@]4([H])O[C@@]34C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C22H30O6/c1-10-17-12(27-19(10)25)8-14-21(5)13(6-7-22(14)18(17)28-22)20(3,4)15(24)9-16(21)26-11(2)23/h12-16,18,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16-,18-,21-,22+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,3R,8R,10S,11R,12R,14R,16R)-14-Hydroxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0,.0,.0,]octadec-4-en-12-yl acetic acid | Generator |
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| Chemical Formula | C22H30O6 |
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| Average Mass | 390.4760 Da |
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| Monoisotopic Mass | 390.20424 Da |
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| IUPAC Name | (1S,3R,8R,10S,11R,12R,14R,16R)-14-hydroxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate |
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| Traditional Name | (1S,3R,8R,10S,11R,12R,14R,16R)-14-hydroxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-12-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC(=O)C(=C4[C@@]4([H])O[C@@]34C([H])([H])C([H])([H])[C@]2([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C22H30O6/c1-10-17-12(27-19(10)25)8-14-21(5)13(6-7-22(14)18(17)28-22)20(3,4)15(24)9-16(21)26-11(2)23/h12-16,18,24H,6-9H2,1-5H3/t12-,13-,14+,15-,16-,18-,21-,22+/m1/s1 |
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| InChI Key | SXAXJWWFFVVXHY-XAYTXTDRSA-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, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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 | | Species Name | Source | Reference |
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| Suregada aequorea | JEOL database | - Lee, C.-L., et al, Phytochem. 69, 276 (2008)
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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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