Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:05:25 UTC |
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Updated at | 2022-09-04 00:05:26 UTC |
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NP-MRD ID | NP0184855 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,5e,6r,7r,8s)-7,8-dihydroxy-5-[(4-hydroxyphenyl)methylidene]-3,9,11-trioxatricyclo[5.3.1.0²,⁶]undecan-4-one |
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Description | Plagiogyrin A belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1r,2s,5e,6r,7r,8s)-7,8-dihydroxy-5-[(4-hydroxyphenyl)methylidene]-3,9,11-trioxatricyclo[5.3.1.0²,⁶]undecan-4-one is found in Plagiogyria adnata. Based on a literature review very few articles have been published on Plagiogyrin A. |
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Structure | O[C@H]1OC[C@H]2O[C@]1(O)[C@H]1[C@@H]2OC(=O)\C1=C\C1=CC=C(O)C=C1 InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2/b9-5+/t10-,11-,12-,14+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H14O7 |
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Average Mass | 306.2700 Da |
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Monoisotopic Mass | 306.07395 Da |
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IUPAC Name | (1R,2S,5E,6R,7R,8S)-7,8-dihydroxy-5-[(4-hydroxyphenyl)methylidene]-3,9,11-trioxatricyclo[5.3.1.0^{2,6}]undecan-4-one |
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Traditional Name | (1R,2S,5E,6R,7R,8S)-7,8-dihydroxy-5-[(4-hydroxyphenyl)methylidene]-3,9,11-trioxatricyclo[5.3.1.0^{2,6}]undecan-4-one |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1OC[C@H]2O[C@]1(O)[C@H]1[C@@H]2OC(=O)\C1=C\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2/b9-5+/t10-,11-,12-,14+,15-/m1/s1 |
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InChI Key | PWQBEBGUDFGPIQ-CUAVJKANSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Oxepane
- Phenol
- Para-dioxane
- Monocyclic benzene moiety
- Gamma butyrolactone
- Monosaccharide
- Benzenoid
- Oxolane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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