Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 22:02:21 UTC |
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Updated at | 2022-09-05 22:02:21 UTC |
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NP-MRD ID | NP0220661 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-6-hydroxy-2-[(3e,7e)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3h-1-benzopyran-2-carboxylic acid |
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Description | (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid. |
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Structure | C\C(CO)=C/CC\C(C)=C\CC[C@@]1(CC(=O)C2=CC(O)=CC=C2O1)C(O)=O InChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6+/t21-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-6-Hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate | Generator |
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Chemical Formula | C21H26O6 |
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Average Mass | 374.4330 Da |
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Monoisotopic Mass | 374.17294 Da |
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IUPAC Name | (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid |
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Traditional Name | (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-4-oxo-3H-1-benzopyran-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C(CO)=C/CC\C(C)=C\CC[C@@]1(CC(=O)C2=CC(O)=CC=C2O1)C(O)=O |
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InChI Identifier | InChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6+/t21-/m1/s1 |
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InChI Key | VLXRBLIWOFMVDW-YQERWRMHSA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- Monoterpenoid
- Bicyclic monoterpenoid
- Aromatic monoterpenoid
- Medium-chain hydroxy acid
- Fatty alcohol
- Aryl alkyl ketone
- Aryl ketone
- Medium-chain fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Ketone
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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