Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:34:48 UTC |
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Updated at | 2022-09-07 19:34:49 UTC |
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NP-MRD ID | NP0255178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-hydroxy-5-(3-hydroxybutan-2-yl)-6-methyl-3-(6-methyl-4-oxo-5,6-dihydropyran-2-yl)chromen-2-one |
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Description | 7-Hydroxy-5-(3-hydroxybutan-2-yl)-6-methyl-3-(2-methyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)-2H-chromen-2-one belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Based on a literature review very few articles have been published on 7-hydroxy-5-(3-hydroxybutan-2-yl)-6-methyl-3-(2-methyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)-2H-chromen-2-one. |
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Structure | CC(O)C(C)C1=C2C=C(C(=O)OC2=CC(O)=C1C)C1=CC(=O)CC(C)O1 InChI=1S/C20H22O6/c1-9-5-13(22)6-17(25-9)15-7-14-18(26-20(15)24)8-16(23)11(3)19(14)10(2)12(4)21/h6-10,12,21,23H,5H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C(C)C1=C2C=C(C(=O)OC2=CC(O)=C1C)C1=CC(=O)CC(C)O1 |
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InChI Identifier | InChI=1S/C20H22O6/c1-9-5-13(22)6-17(25-9)15-7-14-18(26-20(15)24)8-16(23)11(3)19(14)10(2)12(4)21/h6-10,12,21,23H,5H2,1-4H3 |
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InChI Key | GLPFFVIGRLDBSW-UHFFFAOYSA-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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Dihydropyranone
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Ketone
- Lactone
- Secondary alcohol
- Cyclic ketone
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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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