Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:25:46 UTC |
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Updated at | 2021-06-30 00:18:13 UTC |
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NP-MRD ID | NP0042872 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dihydroxy-O-methylmellein |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | 3Beta-Methyl-5,7-dihydroxy-8-methoxy-3,4-dihydro-1H-2-benzopyran-1-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 5,7-dihydroxy-O-methylmellein is found in Astrocystis sp. BCC 22166. It was first documented in 2014 (Kornsakulkarn, J., et al.). Based on a literature review very few articles have been published on 3beta-Methyl-5,7-dihydroxy-8-methoxy-3,4-dihydro-1H-2-benzopyran-1-one. |
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Structure | [H]OC1=C([H])C(O[H])=C(OC([H])([H])[H])C2=C1C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[H] InChI=1S/C11H12O5/c1-5-3-6-7(12)4-8(13)10(15-2)9(6)11(14)16-5/h4-5,12-13H,3H2,1-2H3/t5-/m0/s1 |
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Synonyms | Value | Source |
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3b-Methyl-5,7-dihydroxy-8-methoxy-3,4-dihydro-1H-2-benzopyran-1-one | Generator | 3Β-methyl-5,7-dihydroxy-8-methoxy-3,4-dihydro-1H-2-benzopyran-1-one | Generator |
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Chemical Formula | C11H12O5 |
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Average Mass | 224.2120 Da |
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Monoisotopic Mass | 224.06847 Da |
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IUPAC Name | (3S)-5,7-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one |
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Traditional Name | (3S)-5,7-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-2-benzopyran-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(O[H])=C(OC([H])([H])[H])C2=C1C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[H] |
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InChI Identifier | InChI=1S/C11H12O5/c1-5-3-6-7(12)4-8(13)10(15-2)9(6)11(14)16-5/h4-5,12-13H,3H2,1-2H3/t5-/m0/s1 |
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InChI Key | QRBHHBZDQMUFJV-YFKPBYRVSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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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 | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- Anisole
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Carboxylic acid ester
- Lactone
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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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