Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 00:44:33 UTC |
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Updated at | 2022-09-06 00:44:33 UTC |
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NP-MRD ID | NP0222812 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,6r)-6-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-methylhept-2-enedioic acid |
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Description | Applanatumol T 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. (2e,6r)-6-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-methylhept-2-enedioic acid is found in Ganoderma applanatum. Based on a literature review very few articles have been published on Applanatumol T. |
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Structure | C\C(=C/CC[C@H](CC(=O)C1=CC(O)=CC=C1O)C(O)=O)C(O)=O InChI=1S/C16H18O7/c1-9(15(20)21)3-2-4-10(16(22)23)7-14(19)12-8-11(17)5-6-13(12)18/h3,5-6,8,10,17-18H,2,4,7H2,1H3,(H,20,21)(H,22,23)/b9-3+/t10-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H18O7 |
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Average Mass | 322.3130 Da |
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Monoisotopic Mass | 322.10525 Da |
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IUPAC Name | (2E,6R)-6-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-methylhept-2-enedioic acid |
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Traditional Name | (2E,6R)-6-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-methylhept-2-enedioic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C(=C/CC[C@H](CC(=O)C1=CC(O)=CC=C1O)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C16H18O7/c1-9(15(20)21)3-2-4-10(16(22)23)7-14(19)12-8-11(17)5-6-13(12)18/h3,5-6,8,10,17-18H,2,4,7H2,1H3,(H,20,21)(H,22,23)/b9-3+/t10-/m1/s1 |
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InChI Key | AXGVFLQALSABLQ-OTVCUZDGSA-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
- Prenylbenzoquinol
- Butyrophenone
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- Medium-chain keto acid
- Aryl alkyl ketone
- Hydroquinone
- Gamma-keto acid
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Methyl-branched fatty acid
- Phenol
- Hydroxy fatty acid
- Branched fatty acid
- Fatty acyl
- Benzenoid
- Unsaturated fatty acid
- Keto acid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Vinylogous acid
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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