| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 01:05:57 UTC |
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| Updated at | 2022-09-07 01:05:57 UTC |
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| NP-MRD ID | NP0241111 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [(2s,3s,4as,6s,7s,8s,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate |
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| Description | [(2S,3S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. [(2s,3s,4as,6s,7s,8s,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate is found in Xylosma longifolia. Based on a literature review very few articles have been published on [(2S,3S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate. |
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| Structure | COC1=CC(=CC=C1O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](COC(=O)C3=CC=CC=C3)O[C@H]2O[C@H]1CO InChI=1S/C23H26O10/c1-29-15-9-13(7-8-14(15)25)20-16(10-24)31-23-21(33-20)19(27)18(26)17(32-23)11-30-22(28)12-5-3-2-4-6-12/h2-9,16-21,23-27H,10-11H2,1H3/t16-,17-,18+,19-,20-,21+,23+/m0/s1 |
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| Synonyms | | Value | Source |
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| [(2S,3S,4AS,6S,7S,8S,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoic acid | Generator |
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| Chemical Formula | C23H26O10 |
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| Average Mass | 462.4510 Da |
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| Monoisotopic Mass | 462.15260 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC=C1O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](COC(=O)C3=CC=CC=C3)O[C@H]2O[C@H]1CO |
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| InChI Identifier | InChI=1S/C23H26O10/c1-29-15-9-13(7-8-14(15)25)20-16(10-24)31-23-21(33-20)19(27)18(26)17(32-23)11-30-22(28)12-5-3-2-4-6-12/h2-9,16-21,23-27H,10-11H2,1H3/t16-,17-,18+,19-,20-,21+,23+/m0/s1 |
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| InChI Key | VQLLJHPLWCCOPM-SKHOWBNPSA-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 pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyranodioxins |
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| Sub Class | Not Available |
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| Direct Parent | Pyranodioxins |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Methoxyphenol
- Pyranodioxin
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Benzoyl
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Para-dioxane
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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