| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 06:30:59 UTC |
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| Updated at | 2022-09-10 06:30:59 UTC |
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| NP-MRD ID | NP0296747 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3s)-2-[(1e)-4-hydroxy-3-oxopent-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl (2e)-2-methylbut-2-enoate |
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| Description | 6,7-(E)-phomopsolide A belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on 6,7-(E)-phomopsolide A. |
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| Structure | C\C=C(/C)C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\C(=O)C(C)O InChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5+,9-4+/t10?,12-,13-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H18O6 |
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| Average Mass | 294.3030 Da |
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| Monoisotopic Mass | 294.11034 Da |
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| IUPAC Name | (2S,3S)-2-[(1E)-4-hydroxy-3-oxopent-1-en-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate |
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| Traditional Name | (2S,3S)-2-[(1E)-4-hydroxy-3-oxopent-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl (2E)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C(/C)C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\C(=O)C(C)O |
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| InChI Identifier | InChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5+,9-4+/t10?,12-,13-/m0/s1 |
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| InChI Key | LJWPJGJLPBFTPH-BQQCSXKUSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrans |
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| Sub Class | Pyranones and derivatives |
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| Direct Parent | Dihydropyranones |
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| Alternative Parents | |
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| Substituents | - Dihydropyranone
- Fatty acid ester
- Acyloin
- Dicarboxylic acid or derivatives
- Fatty acyl
- Acryloyl-group
- Alpha-hydroxy ketone
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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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