Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:25:43 UTC |
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Updated at | 2021-06-30 00:18:13 UTC |
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NP-MRD ID | NP0042871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | astrophthalide |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | astrophthalide is found in Astrocystis sp. BCC 22166. It was first documented in 2014 (Kornsakulkarn, J., et al.). Based on a literature review very few articles have been published on methyl (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylate. |
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Structure | [H]OC1=C([H])C([H])=C(C(=O)OC([H])([H])[H])C2=C1C(=O)O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[H] InChI=1S/C12H12O6/c1-5(13)10-8-6(11(15)17-2)3-4-7(14)9(8)12(16)18-10/h3-5,10,13-14H,1-2H3/t5-,10+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid | Generator |
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Chemical Formula | C12H12O6 |
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Average Mass | 252.2220 Da |
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Monoisotopic Mass | 252.06339 Da |
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IUPAC Name | methyl (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylate |
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Traditional Name | methyl (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-3H-2-benzofuran-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C([H])=C(C(=O)OC([H])([H])[H])C2=C1C(=O)O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C12H12O6/c1-5(13)10-8-6(11(15)17-2)3-4-7(14)9(8)12(16)18-10/h3-5,10,13-14H,1-2H3/t5-,10+/m1/s1 |
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InChI Key | BKNNTSDIJDLCKH-FWOIEVBISA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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