Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:58:54 UTC |
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Updated at | 2022-09-12 07:58:55 UTC |
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NP-MRD ID | NP0326436 |
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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-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl acetate |
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Description | {3,4,5-Trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl acetate belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. {3,4,5-trihydroxy-6-[(8-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl acetate is found in Cruciata taurica. {3,4,5-Trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1OC(OC2=CC=C3C=CC(=O)OC3=C2O)C(O)C(O)C1O InChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H18O10 |
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Average Mass | 382.3210 Da |
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Monoisotopic Mass | 382.09000 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl acetate |
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Traditional Name | {3,4,5-trihydroxy-6-[(8-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1OC(OC2=CC=C3C=CC(=O)OC3=C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C17H18O10/c1-7(18)24-6-10-12(20)14(22)15(23)17(26-10)25-9-4-2-8-3-5-11(19)27-16(8)13(9)21/h2-5,10,12,14-15,17,20-23H,6H2,1H3 |
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InChI Key | WIRNBNRLSVWXQO-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 coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Coumarin glycosides |
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Direct Parent | Coumarin glycosides |
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Alternative Parents | |
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Substituents | - Coumarin-7-o-glycoside
- Coumarin o-glycoside
- Phenolic glycoside
- Hydroxycoumarin
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Monosaccharide
- Oxane
- Benzenoid
- Pyran
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Acetal
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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