Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 08:52:57 UTC |
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Updated at | 2021-07-15 17:42:51 UTC |
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NP-MRD ID | NP0023847 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Halawanone D |
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Provided By | NPAtlas |
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Description | Halawanone D is found in Streptomyces sp. It was first documented in 1998 (PMID: 9784158). Based on a literature review very few articles have been published on 3-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-ethyl-8-hydroxy-9,10-dihydroanthracene-9,10-dione. |
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Structure | [H]OC1=C2C(=O)C3=C(C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C([H])=C3C([H])([H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H] InChI=1S/C22H22O7/c1-3-11-7-12(29-17-9-16(24)20(25)10(2)28-17)8-14-18(11)22(27)19-13(21(14)26)5-4-6-15(19)23/h4-8,10,16-17,20,23-25H,3,9H2,1-2H3/t10-,16-,17+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H22O7 |
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Average Mass | 398.4110 Da |
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Monoisotopic Mass | 398.13655 Da |
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IUPAC Name | 3-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-ethyl-8-hydroxy-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 3-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-ethyl-8-hydroxyanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC1=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=CC(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)=C1 |
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InChI Identifier | InChI=1S/C22H22O7/c1-3-11-7-12(29-17-9-16(24)20(25)10(2)28-17)8-14-18(11)22(27)19-13(21(14)26)5-4-6-15(19)23/h4-8,10,16-17,20,23-25H,3,9H2,1-2H3/t10-,16-,17+,20-/m1/s1 |
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InChI Key | XAPCBICNZSELEW-OKZQZZHASA-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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