Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:57:29 UTC |
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Updated at | 2022-09-12 00:57:29 UTC |
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NP-MRD ID | NP0322273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one |
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Description | 6-Hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one is found in Penicillium citrinum. Based on a literature review very few articles have been published on 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one. |
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Structure | CC1OC=C2C(=O)C(CC3=C(O)C(C)=C(C)OC3=O)=C(O)C(C)=C2C1C InChI=1S/C20H22O6/c1-8-11(4)25-7-15-16(8)10(3)18(22)13(19(15)23)6-14-17(21)9(2)12(5)26-20(14)24/h7-8,11,21-22H,6H2,1-5H3 |
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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 | 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-3,4,5-trimethyl-4,8-dihydro-3H-2-benzopyran-8-one |
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Traditional Name | 6-hydroxy-7-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC1OC=C2C(=O)C(CC3=C(O)C(C)=C(C)OC3=O)=C(O)C(C)=C2C1C |
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InChI Identifier | InChI=1S/C20H22O6/c1-8-11(4)25-7-15-16(8)10(3)18(22)13(19(15)23)6-14-17(21)9(2)12(5)26-20(14)24/h7-8,11,21-22H,6H2,1-5H3 |
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InChI Key | QVWPVQXEWODGHP-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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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 | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Benzopyran
- Pyranone
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Vinylogous acid
- Lactone
- Ketone
- Oxacycle
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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