| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 04:16:02 UTC |
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| Updated at | 2022-09-10 04:16:02 UTC |
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| NP-MRD ID | NP0295340 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3h-2-benzofuran-1-one |
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| Description | 5-Hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. 5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3h-2-benzofuran-1-one is found in Aspergillus duricaulis. 5-Hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C(C)C(O)=C(CO)C2=C1C(=O)OC2 InChI=1S/C11H12O5/c1-5-9(13)6(3-12)7-4-16-11(14)8(7)10(5)15-2/h12-13H,3-4H2,1-2H3 |
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| Synonyms | Not Available |
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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 | 5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one |
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| Traditional Name | 5-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(C)C(O)=C(CO)C2=C1C(=O)OC2 |
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| InChI Identifier | InChI=1S/C11H12O5/c1-5-9(13)6(3-12)7-4-16-11(14)8(7)10(5)15-2/h12-13H,3-4H2,1-2H3 |
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| InChI Key | JXHHNBXXNMCCNK-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 phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isocoumarans |
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| Sub Class | Isobenzofuranones |
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| Direct Parent | Phthalides |
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| Alternative Parents | |
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| Substituents | - Phthalide
- Anisole
- Phenol ether
- Alkyl aryl ether
- Phenol
- Benzenoid
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Ether
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Aromatic alcohol
- Primary 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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