| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 20:28:52 UTC |
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| Updated at | 2022-09-05 20:28:52 UTC |
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| NP-MRD ID | NP0219478 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-{[3,5-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| Description | 6-{[3,5-Dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6-{[3,5-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate is found in Actinidia kolomikta. 6-{[3,5-Dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C=C2O1 InChI=1S/C24H24O11/c1-10-22(33-11(2)25)20(29)21(30)24(32-10)34-14-8-15(26)17-16(9-14)35-23(19(28)18(17)27)12-4-6-13(31-3)7-5-12/h4-10,20-22,24,26,28-30H,1-3H3 |
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| Synonyms | | Value | Source |
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| 6-{[3,5-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid | Generator |
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| Chemical Formula | C24H24O11 |
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| Average Mass | 488.4450 Da |
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| Monoisotopic Mass | 488.13186 Da |
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| IUPAC Name | 6-{[3,5-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| Traditional Name | 6-{[3,5-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C)C(OC(C)=O)C(O)C3O)C=C2O1 |
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| InChI Identifier | InChI=1S/C24H24O11/c1-10-22(33-11(2)25)20(29)21(30)24(32-10)34-14-8-15(26)17-16(9-14)35-23(19(28)18(17)27)12-4-6-13(31-3)7-5-12/h4-10,20-22,24,26,28-30H,1-3H3 |
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| InChI Key | YSJHWLBXTXCGBS-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-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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-7-O-glycosides |
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| Alternative Parents | |
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| Substituents | - Flavonoid-7-o-glycoside
- 3-hydroxyflavone
- 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- 3-hydroxyflavonoid
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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