| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 06:29:01 UTC |
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| Updated at | 2022-09-07 06:29:01 UTC |
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| NP-MRD ID | NP0245410 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3s,4s,5r)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)oxolan-2-one |
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| Description | 3Beta-(3-Methoxy-4-hydroxyphenyl)-4alpha-hydroxy-5beta-(4-hydroxyphenyl)-4,5-dihydrofuran-2(3H)-one belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3beta-(3-Methoxy-4-hydroxyphenyl)-4alpha-hydroxy-5beta-(4-hydroxyphenyl)-4,5-dihydrofuran-2(3H)-one. |
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| Structure | COC1=CC(=CC=C1O)[C@H]1[C@H](O)[C@H](OC1=O)C1=CC=C(O)C=C1 InChI=1S/C17H16O6/c1-22-13-8-10(4-7-12(13)19)14-15(20)16(23-17(14)21)9-2-5-11(18)6-3-9/h2-8,14-16,18-20H,1H3/t14-,15-,16+/m0/s1 |
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| Synonyms | | Value | Source |
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| 3b-(3-Methoxy-4-hydroxyphenyl)-4a-hydroxy-5b-(4-hydroxyphenyl)-4,5-dihydrofuran-2(3H)-one | Generator | | 3Β-(3-methoxy-4-hydroxyphenyl)-4α-hydroxy-5β-(4-hydroxyphenyl)-4,5-dihydrofuran-2(3H)-one | Generator |
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| Chemical Formula | C17H16O6 |
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| Average Mass | 316.3090 Da |
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| Monoisotopic Mass | 316.09469 Da |
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| IUPAC Name | (3S,4S,5R)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)oxolan-2-one |
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| Traditional Name | (3S,4S,5R)-4-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)oxolan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC=C1O)[C@H]1[C@H](O)[C@H](OC1=O)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C17H16O6/c1-22-13-8-10(4-7-12(13)19)14-15(20)16(23-17(14)21)9-2-5-11(18)6-3-9/h2-8,14-16,18-20H,1H3/t14-,15-,16+/m0/s1 |
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| InChI Key | IURPCPWDIFQANJ-HRCADAONSA-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 methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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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 | Methoxyphenols |
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| Direct Parent | Methoxyphenols |
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| Alternative Parents | |
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| Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Gamma butyrolactone
- Oxolane
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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