| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:02:12 UTC |
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| Updated at | 2021-07-15 17:21:15 UTC |
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| NP-MRD ID | NP0015902 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Phomopsichin D |
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| Provided By | NPAtlas |
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| Description | Phomopsichin D is found in Phomopsis. Based on a literature review very few articles have been published on Phomopsichin D. |
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| Structure | [H]OC1=C([H])C2=C(C(=O)C(=C(O2)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C(=C1[H])C(=O)OC([H])([H])[H] InChI=1S/C15H16O7/c1-7(17)3-11-10(6-16)14(19)13-9(15(20)21-2)4-8(18)5-12(13)22-11/h4-5,7,16-18H,3,6H2,1-2H3/t7-/m0/s1 |
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| Synonyms | | Value | Source |
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| Methyl 7-hydroxy-3-(hydroxymethyl)-2-[(2S)-2-hydroxypropyl]-4-oxo-4H-chromene-5-carboxylic acid | Generator |
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| Chemical Formula | C15H16O7 |
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| Average Mass | 308.2860 Da |
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| Monoisotopic Mass | 308.08960 Da |
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| IUPAC Name | methyl 7-hydroxy-3-(hydroxymethyl)-2-[(2S)-2-hydroxypropyl]-4-oxo-4H-chromene-5-carboxylate |
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| Traditional Name | methyl 7-hydroxy-3-(hydroxymethyl)-2-[(2S)-2-hydroxypropyl]-4-oxochromene-5-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1=CC(O)=CC2=C1C(=O)C(CO)=C(C[C@H](C)O)O2 |
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| InChI Identifier | InChI=1S/C15H16O7/c1-7(17)3-11-10(6-16)14(19)13-9(15(20)21-2)4-8(18)5-12(13)22-11/h4-5,7,16-18H,3,6H2,1-2H3/t7-/m0/s1 |
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| InChI Key | AJFJHVAIVJZVEW-ZETCQYMHSA-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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