Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 02:45:29 UTC |
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Updated at | 2022-09-04 02:45:29 UTC |
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NP-MRD ID | NP0186788 |
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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-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoate 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-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1OC1OC(COC(=O)C2=CC=C(O)C=C2)C(O)C(O)C1O)C(O)C(O)CO InChI=1S/C23H28O12/c1-32-16-8-12(18(27)14(26)9-24)4-7-15(16)34-23-21(30)20(29)19(28)17(35-23)10-33-22(31)11-2-5-13(25)6-3-11/h2-8,14,17-21,23-30H,9-10H2,1H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoic acid | Generator |
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Chemical Formula | C23H28O12 |
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Average Mass | 496.4650 Da |
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Monoisotopic Mass | 496.15808 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]oxan-2-yl}methyl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1OC1OC(COC(=O)C2=CC=C(O)C=C2)C(O)C(O)C1O)C(O)C(O)CO |
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InChI Identifier | InChI=1S/C23H28O12/c1-32-16-8-12(18(27)14(26)9-24)4-7-15(16)34-23-21(30)20(29)19(28)17(35-23)10-33-22(31)11-2-5-13(25)6-3-11/h2-8,14,17-21,23-30H,9-10H2,1H3 |
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InChI Key | ONGDXTXBZXMGHD-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 |
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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 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
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Aromatic alcohol
- Organic oxide
- Primary alcohol
- Alcohol
- 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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