Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 07:07:37 UTC |
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Updated at | 2022-09-05 07:07:37 UTC |
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NP-MRD ID | NP0209637 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-2-{2-[8-hydroxy-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.0¹,⁵]dodecan-4-yl]ethyl}but-2-ene-1,4-diol |
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Description | (2e)-2-{2-[8-hydroxy-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.0¹,⁵]dodecan-4-yl]ethyl}but-2-ene-1,4-diol is found in Portulaca grandiflora. |
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Structure | CC1CC23COC(C)(C2)C(O)CCC3C1(CO)CC\C(CO)=C/CO InChI=1S/C20H34O5/c1-14-9-19-11-18(2,25-13-19)17(24)4-3-16(19)20(14,12-23)7-5-15(10-22)6-8-21/h6,14,16-17,21-24H,3-5,7-13H2,1-2H3/b15-6+ |
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Synonyms | Not Available |
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Chemical Formula | C20H34O5 |
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Average Mass | 354.4870 Da |
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Monoisotopic Mass | 354.24062 Da |
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IUPAC Name | (2E)-2-{2-[8-hydroxy-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-yl]ethyl}but-2-ene-1,4-diol |
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Traditional Name | (2E)-2-{2-[8-hydroxy-4-(hydroxymethyl)-3,9-dimethyl-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-yl]ethyl}but-2-ene-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1CC23COC(C)(C2)C(O)CCC3C1(CO)CC\C(CO)=C/CO |
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InChI Identifier | InChI=1S/C20H34O5/c1-14-9-19-11-18(2,25-13-19)17(24)4-3-16(19)20(14,12-23)7-5-15(10-22)6-8-21/h6,14,16-17,21-24H,3-5,7-13H2,1-2H3/b15-6+ |
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InChI Key | PZJHKWPDHIXZDA-GIDUJCDVSA-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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