Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:57:15 UTC |
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Updated at | 2022-09-06 22:57:15 UTC |
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NP-MRD ID | NP0239372 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid |
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Description | 3-(2-O-Galloyl-beta-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on 3-(2-O-Galloyl-beta-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one. |
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Structure | O[C@H]1[C@H](O)[C@H](O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C28H22O16/c29-11-3-1-9(2-4-11)22-23(19(35)17-13(31)7-12(30)8-16(17)41-22)43-28-25(21(37)20(36)24(44-28)26(38)39)42-27(40)10-5-14(32)18(34)15(33)6-10/h1-8,20-21,24-25,28-34,36-37H,(H,38,39)/t20-,21-,24-,25+,28+/m0/s1 |
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Synonyms | Value | Source |
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3-(2-O-Galloyl-b-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one | Generator | 3-(2-O-Galloyl-β-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one | Generator |
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Chemical Formula | C28H22O16 |
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Average Mass | 614.4680 Da |
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Monoisotopic Mass | 614.09078 Da |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1[C@H](O)[C@H](O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C28H22O16/c29-11-3-1-9(2-4-11)22-23(19(35)17-13(31)7-12(30)8-16(17)41-22)43-28-25(21(37)20(36)24(44-28)26(38)39)42-27(40)10-5-14(32)18(34)15(33)6-10/h1-8,20-21,24-25,28-34,36-37H,(H,38,39)/t20-,21-,24-,25+,28+/m0/s1 |
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InChI Key | OYBKGCKIYYHOJN-DTCGYDHASA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid 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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glucuronide
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- 1-o-glucuronide
- O-glucuronide
- Galloyl ester
- Glucuronic acid or derivatives
- Gallic acid or derivatives
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Chromone
- Glycosyl compound
- P-hydroxybenzoic acid alkyl ester
- O-glycosyl compound
- Benzoate ester
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Pyranone
- Phenol
- Beta-hydroxy acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy acid
- Monocyclic benzene moiety
- Pyran
- Benzenoid
- Oxane
- Dicarboxylic acid or derivatives
- Monosaccharide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Carboxylic acid
- Acetal
- Polyol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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