Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 05:21:59 UTC |
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Updated at | 2022-04-28 05:21:59 UTC |
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NP-MRD ID | NP0060284 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[[5-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinofuranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one |
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Description | 3-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-({[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 3-[[5-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinofuranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one is found in Lysimachia congestiflora. Based on a literature review very few articles have been published on 3-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-({[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one. |
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Structure | COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(31)22(35)24(37)27(41-9)40-8-16-20(33)23(36)28(43-16)44-26-21(34)17-12(30)6-11(29)7-13(17)42-25(26)10-4-14(38-2)19(32)15(5-10)39-3/h4-7,9,16,18,20,22-24,27-33,35-37H,8H2,1-3H3/t9-,16-,18+,20+,22-,23+,24+,27-,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O16 |
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Average Mass | 624.5480 Da |
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Monoisotopic Mass | 624.16903 Da |
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IUPAC Name | 3-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-({[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 3-{[(2S,3S,4R,5R)-3,4-dihydroxy-5-({[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C28H32O16/c1-9-18(31)22(35)24(37)27(41-9)40-8-16-20(33)23(36)28(43-16)44-26-21(34)17-12(30)6-11(29)7-13(17)42-25(26)10-4-14(38-2)19(32)15(5-10)39-3/h4-7,9,16,18,20,22-24,27-33,35-37H,8H2,1-3H3/t9-,16-,18+,20+,22-,23+,24+,27-,28+/m1/s1 |
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InChI Key | DUDOAFBUHCTQHF-IFTVIQGUSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- M-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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