Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 01:09:23 UTC |
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Updated at | 2021-07-15 17:21:42 UTC |
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NP-MRD ID | NP0016075 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Simamycin |
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Provided By | NPAtlas |
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Description | Simamycin is found in Streptomyces sp. It was first documented in 2017 (PMID: 28096544). Based on a literature review very few articles have been published on 1-[(2R,3R,4S,5R)-5-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one. |
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Structure | [H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=O)N([H])C1=O InChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H28N2O6 |
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Average Mass | 380.4410 Da |
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Monoisotopic Mass | 380.19474 Da |
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IUPAC Name | 1-[(2R,3R,4S,5R)-5-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | 1-[(2R,3R,4S,5R)-5-({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3H-pyrimidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(C)=C\COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O |
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InChI Identifier | InChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1 |
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InChI Key | AXWLJQKHNCEKHK-ZGFVZBPKSA-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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