Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 04:46:38 UTC |
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Updated at | 2022-09-07 04:46:38 UTC |
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NP-MRD ID | NP0244077 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate |
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Description | 4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate is found in Calluna vulgaris. 4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1COC(OCC2OC(OC3=CC(O)=CC4=C3C(=O)C(O)=C(O4)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C32H34O19/c1-11(33)46-21-10-45-32(30(48-13(3)35)29(21)47-12(2)34)44-9-20-23(39)25(41)27(43)31(51-20)50-19-8-15(36)7-18-22(19)24(40)26(42)28(49-18)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25,27,29-32,36-39,41-43H,9-10H2,1-3H3 |
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Synonyms | Value | Source |
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4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetic acid | Generator |
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Chemical Formula | C32H34O19 |
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Average Mass | 722.6050 Da |
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Monoisotopic Mass | 722.16943 Da |
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IUPAC Name | 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate |
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Traditional Name | 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]oxan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1COC(OCC2OC(OC3=CC(O)=CC4=C3C(=O)C(O)=C(O4)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C32H34O19/c1-11(33)46-21-10-45-32(30(48-13(3)35)29(21)47-12(2)34)44-9-20-23(39)25(41)27(43)31(51-20)50-19-8-15(36)7-18-22(19)24(40)26(42)28(49-18)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25,27,29-32,36-39,41-43H,9-10H2,1-3H3 |
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InChI Key | LJAFQUOAMBUHRC-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 flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- Flavonoid-5-o-glycoside
- 3-hydroxyflavone
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Tricarboxylic acid or derivatives
- Catechol
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Vinylogous ester
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Polyol
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen 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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