Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 00:49:02 UTC |
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Updated at | 2022-09-09 00:49:02 UTC |
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NP-MRD ID | NP0276599 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s,5s)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one |
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Description | Applanatumol M belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1s,4s,5s)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one is found in Ganoderma applanatum. Based on a literature review very few articles have been published on Applanatumol M. |
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Structure | O[C@H]1C(=C)[C@@H]2CC[C@@]1(CC(=O)C1=CC(O)=CC=C1O)C(=O)O2 InChI=1S/C16H16O6/c1-8-13-4-5-16(14(8)20,15(21)22-13)7-12(19)10-6-9(17)2-3-11(10)18/h2-3,6,13-14,17-18,20H,1,4-5,7H2/t13-,14-,16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H16O6 |
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Average Mass | 304.2980 Da |
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Monoisotopic Mass | 304.09469 Da |
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IUPAC Name | (1S,4S,5S)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one |
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Traditional Name | (1S,4S,5S)-4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1C(=C)[C@@H]2CC[C@@]1(CC(=O)C1=CC(O)=CC=C1O)C(=O)O2 |
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InChI Identifier | InChI=1S/C16H16O6/c1-8-13-4-5-16(14(8)20,15(21)22-13)7-12(19)10-6-9(17)2-3-11(10)18/h2-3,6,13-14,17-18,20H,1,4-5,7H2/t13-,14-,16-/m0/s1 |
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InChI Key | NKSKUMZWMJJCOG-DZKIICNBSA-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Aryl alkyl ketone
- Hydroquinone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Delta_valerolactone
- Delta valerolactone
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Vinylogous acid
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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