Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 18:59:43 UTC |
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Updated at | 2022-09-08 18:59:43 UTC |
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NP-MRD ID | NP0272391 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate |
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Description | {3,4,5-Trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. {3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate is found in Protea rubropilosa. {3,4,5-Trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)=C1 InChI=1S/C20H22O9/c21-9-11-6-7-14(13(22)8-11)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoic acid | Generator |
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Chemical Formula | C20H22O9 |
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Average Mass | 406.3870 Da |
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Monoisotopic Mass | 406.12638 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | OCC1=CC=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)=C1 |
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InChI Identifier | InChI=1S/C20H22O9/c21-9-11-6-7-14(13(22)8-11)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2 |
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InChI Key | KEEVEMYXIXMZSC-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Benzyl alcohol
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monosaccharide
- Oxane
- Monocyclic benzene moiety
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Aromatic alcohol
- Alcohol
- Organic oxide
- Primary alcohol
- 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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