| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:22:29 UTC |
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| Updated at | 2021-07-15 17:16:25 UTC |
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| NP-MRD ID | NP0014117 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spiromastol I |
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| Provided By | NPAtlas |
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| Description | Spiromastol I is found in Spiromastix. Based on a literature review very few articles have been published on Spiromastol I. |
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| Structure | [H]OC1=C([H])C(O[H])=C(OC2=C3C(=O)OC(=C([H])C3=C([H])C(O[H])=C2[H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H] InChI=1S/C21H22O6/c1-3-5-12-7-14(22)10-17(24)20(12)27-18-11-15(23)8-13-9-16(6-4-2)26-21(25)19(13)18/h7-11,22-24H,3-6H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H22O6 |
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| Average Mass | 370.4010 Da |
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| Monoisotopic Mass | 370.14164 Da |
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| IUPAC Name | 8-(2,4-dihydroxy-6-propylphenoxy)-6-hydroxy-3-propyl-1H-isochromen-1-one |
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| Traditional Name | 8-(2,4-dihydroxy-6-propylphenoxy)-6-hydroxy-3-propylisochromen-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC1=CC2=CC(O)=CC(OC3=C(O)C=C(O)C=C3CCC)=C2C(=O)O1 |
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| InChI Identifier | InChI=1S/C21H22O6/c1-3-5-12-7-14(22)10-17(24)20(12)27-18-11-15(23)8-13-9-16(6-4-2)26-21(25)19(13)18/h7-11,22-24H,3-6H2,1-2H3 |
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| InChI Key | DJGNDSKOUUDRIZ-UHFFFAOYSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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