| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:42:58 UTC |
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| Updated at | 2021-07-15 17:17:41 UTC |
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| NP-MRD ID | NP0014589 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Phomotone |
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| Provided By | NPAtlas |
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| Description | Phomotone is found in Phomopsis asparagi and Phomopsis sp. A123. Based on a literature review very few articles have been published on 3-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one. |
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| Structure | [H]OC([H])([H])C1=C([H])C(=C(OC([H])([H])[H])C2=C1[C@@]([H])(O[H])OC2=O)C([H])([H])[H] InChI=1S/C11H12O5/c1-5-3-6(4-12)7-8(9(5)15-2)11(14)16-10(7)13/h3,10,12-13H,4H2,1-2H3/t10-/m0/s1 |
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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 | (3S)-3-hydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one |
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| Traditional Name | (3S)-3-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=C(CO)C2=C1C(=O)OC2O |
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| InChI Identifier | InChI=1S/C11H12O5/c1-5-3-6(4-12)7-8(9(5)15-2)11(14)16-10(7)13/h3,10,12-13H,4H2,1-2H3 |
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| InChI Key | CJGNVGGNKORTNX-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Benzofuranones |
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| Direct Parent | Benzofuranones |
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| Alternative Parents | |
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| Substituents | - Isobenzofuranone
- Benzofuranone
- Phthalide
- Isocoumaran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- 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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