Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 14:29:10 UTC |
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Updated at | 2022-09-06 14:29:11 UTC |
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NP-MRD ID | NP0233038 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,2s,3r)-2-(2,5-dihydroxybenzoyl)-3-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate |
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Description | (-)-Applanatumol W 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. methyl (1s,2s,3r)-2-(2,5-dihydroxybenzoyl)-3-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate is found in Ganoderma applanatum. It was first documented in 2022 (PMID: 35723435). Based on a literature review very few articles have been published on (-)-applanatumol W. |
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Structure | COC(=O)[C@H]1CC[C@H]([C@@H]1C(=O)C1=CC(O)=CC=C1O)C(=C)C=O InChI=1S/C17H18O6/c1-9(8-18)11-4-5-12(17(22)23-2)15(11)16(21)13-7-10(19)3-6-14(13)20/h3,6-8,11-12,15,19-20H,1,4-5H2,2H3/t11-,12-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O6 |
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Average Mass | 318.3250 Da |
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Monoisotopic Mass | 318.11034 Da |
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IUPAC Name | methyl (1S,2S,3R)-2-(2,5-dihydroxybenzoyl)-3-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate |
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Traditional Name | methyl (1S,2S,3R)-2-(2,5-dihydroxybenzoyl)-3-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H]1CC[C@H]([C@@H]1C(=O)C1=CC(O)=CC=C1O)C(=C)C=O |
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InChI Identifier | InChI=1S/C17H18O6/c1-9(8-18)11-4-5-12(17(22)23-2)15(11)16(21)13-7-10(19)3-6-14(13)20/h3,6-8,11-12,15,19-20H,1,4-5H2,2H3/t11-,12-,15-/m0/s1 |
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InChI Key | VOSMLEIXNQUDNH-HUBLWGQQSA-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
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- Aryl alkyl ketone
- Hydroquinone
- Gamma-keto acid
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Keto acid
- Monocyclic benzene moiety
- Vinylogous acid
- Methyl ester
- Enal
- Alpha,beta-unsaturated aldehyde
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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