Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 07:07:56 UTC |
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Updated at | 2021-07-15 17:37:33 UTC |
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NP-MRD ID | NP0021884 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ascamycin |
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Provided By | NPAtlas |
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Description | Ascamycin is found in Streptomyces sp. It was first documented in 1984 (PMID: 6547710). Based on a literature review very few articles have been published on (2S)-2-amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidic acid. |
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Structure | [H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])O[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C(N=C(Cl)N=C12)N([H])[H] InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)propanimidate | Generator | (2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidate | Generator | (2S)-2-Amino-N-({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonyl)propanimidic acid | Generator |
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Chemical Formula | C13H18ClN7O7S |
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Average Mass | 451.8400 Da |
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Monoisotopic Mass | 451.06769 Da |
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IUPAC Name | (2S)-2-amino-1-[({[(2R,3S,4R,5S)-5-(6-amino-2-chloro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one |
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Traditional Name | (2S)-2-amino-1-({[(2R,3S,4R,5S)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(Cl)N=C2N |
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InChI Identifier | InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1 |
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InChI Key | LZMCAAGVMFMSKC-UJYPAJPOSA-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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