Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:48:57 UTC |
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Updated at | 2022-09-09 21:48:57 UTC |
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NP-MRD ID | NP0290921 |
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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-(4-hydroxy-2-isopropyl-5-methylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. [3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Quercus glauca. {3,4,5-Trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1=CC(O)=C(C)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C23H28O11/c1-9(2)12-7-13(24)10(3)4-16(12)33-23-21(30)20(29)19(28)17(34-23)8-32-22(31)11-5-14(25)18(27)15(26)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid | Generator | Querglanin | MeSH |
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Chemical Formula | C23H28O11 |
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Average Mass | 480.4660 Da |
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Monoisotopic Mass | 480.16316 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[4-hydroxy-5-methyl-2-(propan-2-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | [3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC(O)=C(C)C=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C23H28O11/c1-9(2)12-7-13(24)10(3)4-16(12)33-23-21(30)20(29)19(28)17(34-23)8-32-22(31)11-5-14(25)18(27)15(26)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3 |
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InChI Key | HIQCPXXJKQKGEJ-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Phenolic glycoside
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Glycosyl compound
- O-glycosyl compound
- Benzoate ester
- P-cymene
- Monoterpenoid
- Monocyclic monoterpenoid
- Aromatic monoterpenoid
- 4-alkoxyphenol
- Pyrogallol derivative
- Cumene
- Benzoic acid or derivatives
- Benzenetriol
- Phenylpropane
- Phenol ether
- Phenoxy compound
- O-cresol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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