Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 13:36:56 UTC |
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Updated at | 2022-09-02 13:36:56 UTC |
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NP-MRD ID | NP0156410 |
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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-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate |
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Description | {3,4,5-Trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate 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. Based on a literature review very few articles have been published on {3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate. |
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Structure | CC1CC2=C(C(=O)O1)C(O)=CC=C2OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C18H22O10/c1-7-5-9-11(4-3-10(20)13(9)17(24)26-7)27-18-16(23)15(22)14(21)12(28-18)6-25-8(2)19/h3-4,7,12,14-16,18,20-23H,5-6H2,1-2H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C18H22O10 |
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Average Mass | 398.3640 Da |
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Monoisotopic Mass | 398.12130 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate |
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Traditional Name | {3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-yl)oxy]oxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC2=C(C(=O)O1)C(O)=CC=C2OC1OC(COC(C)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C18H22O10/c1-7-5-9-11(4-3-10(20)13(9)17(24)26-7)27-18-16(23)15(22)14(21)12(28-18)6-25-8(2)19/h3-4,7,12,14-16,18,20-23H,5-6H2,1-2H3 |
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InChI Key | WMCJBKAMWFRRDO-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 | 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
- O-glycosyl compound
- Benzopyran
- Isochromane
- 2-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- 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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