| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 14:56:13 UTC |
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| Updated at | 2022-09-02 14:56:14 UTC |
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| NP-MRD ID | NP0157529 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxyfuran-2-one |
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| Description | 3-Hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxy-furan-2-one belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxy-furan-2-one. |
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| Structure | COC1(CC2=CC=C(O)C=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1 InChI=1S/C18H16O6/c1-23-18(10-11-2-6-13(19)7-3-11)15(16(21)17(22)24-18)12-4-8-14(20)9-5-12/h2-9,19-21H,10H2,1H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H16O6 |
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| Average Mass | 328.3200 Da |
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| Monoisotopic Mass | 328.09469 Da |
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| IUPAC Name | 3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxy-2,5-dihydrofuran-2-one |
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| Traditional Name | 3-hydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5-methoxyfuran-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1(CC2=CC=C(O)C=C2)OC(=O)C(O)=C1C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C18H16O6/c1-23-18(10-11-2-6-13(19)7-3-11)15(16(21)17(22)24-18)12-4-8-14(20)9-5-12/h2-9,19-21H,10H2,1H3 |
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| InChI Key | NIRMZWVJIJSJIF-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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| Alternative Parents | |
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| Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Monocyclic benzene moiety
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Enol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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