Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 18:32:09 UTC |
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Updated at | 2022-09-07 18:32:09 UTC |
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NP-MRD ID | NP0254384 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate |
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Description | {6-[(2,5-Dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate is found in Hypoxis obtusa. {6-[(2,5-Dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(O)C(OC)=C1C(=O)OCC1OC(OCC2=CC(O)=CC=C2O)C(O)C(O)C1O InChI=1S/C22H26O12/c1-30-14-6-5-13(25)20(31-2)16(14)21(29)32-9-15-17(26)18(27)19(28)22(34-15)33-8-10-7-11(23)3-4-12(10)24/h3-7,15,17-19,22-28H,8-9H2,1-2H3 |
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Synonyms | Value | Source |
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{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoic acid | Generator |
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Chemical Formula | C22H26O12 |
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Average Mass | 482.4380 Da |
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Monoisotopic Mass | 482.14243 Da |
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IUPAC Name | {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate |
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Traditional Name | {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(O)C(OC)=C1C(=O)OCC1OC(OCC2=CC(O)=CC=C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C22H26O12/c1-30-14-6-5-13(25)20(31-2)16(14)21(29)32-9-15-17(26)18(27)19(28)22(34-15)33-8-10-7-11(23)3-4-12(10)24/h3-7,15,17-19,22-28H,8-9H2,1-2H3 |
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InChI Key | AUOJHTOJMYHMLV-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - O-glycosyl compound
- M-hydroxybenzoic acid ester
- O-methoxybenzoic acid or derivatives
- Benzoate ester
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- 4-alkoxyphenol
- Benzoic acid or derivatives
- Methoxybenzene
- Anisole
- Hydroquinone
- Benzoyl
- Phenol ether
- Phenoxy compound
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Acetal
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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