Record Information |
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Version | 2.0 |
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Created at | 2021-01-06 06:07:39 UTC |
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Updated at | 2021-07-15 17:34:31 UTC |
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NP-MRD ID | NP0020755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Neoenterocins A |
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Provided By | NPAtlas |
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Description | Neoenterocins A is found in Streptomyces sp. SCSIO 11863. Neoenterocins A was first documented in 2019 (PMID: 31657934). Based on a literature review very few articles have been published on 1-[(6S)-6-hydroxy-3-[(1E)-2-methoxyprop-1-en-1-yl]-4-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-yl]-2-phenylethane-1,2-dione. |
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Structure | [H]O[C@@]1([H])C([H])([H])C2=C(OC(\C([H])=C(\OC([H])([H])[H])C([H])([H])[H])=C2C(=O)C1([H])[H])C(=O)C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C20H18O6/c1-11(25-2)8-16-17-14(9-13(21)10-15(17)22)20(26-16)19(24)18(23)12-6-4-3-5-7-12/h3-8,13,21H,9-10H2,1-2H3/b11-8+/t13-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H18O6 |
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Average Mass | 354.3580 Da |
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Monoisotopic Mass | 354.11034 Da |
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IUPAC Name | 1-[(6S)-6-hydroxy-3-[(1E)-2-methoxyprop-1-en-1-yl]-4-oxo-4,5,6,7-tetrahydro-2-benzofuran-1-yl]-2-phenylethane-1,2-dione |
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Traditional Name | 1-[(6S)-6-hydroxy-3-[(1E)-2-methoxyprop-1-en-1-yl]-4-oxo-6,7-dihydro-5H-2-benzofuran-1-yl]-2-phenylethane-1,2-dione |
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CAS Registry Number | Not Available |
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SMILES | CO\C(C)=C\C1=C2C(C[C@H](O)CC2=O)=C(O1)C(=O)C(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C20H18O6/c1-11(25-2)8-16-17-14(9-13(21)10-15(17)22)20(26-16)19(24)18(23)12-6-4-3-5-7-12/h3-8,13,21H,9-10H2,1-2H3/b11-8+/t13-/m0/s1 |
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InChI Key | JBIMWARAATZDME-YKWSONSWSA-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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