Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 23:21:28 UTC |
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Updated at | 2022-09-09 23:21:28 UTC |
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NP-MRD ID | NP0292020 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate |
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Description | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate 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. 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate is found in Carthamus tinctorius. 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2=C(OC3=CC(OC(=O)C4OC(O)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H28O17/c1-7-15(31)17(33)21(37)27(40-7)44-23-16(32)14-12(30)5-9(41-26(39)24-19(35)18(34)20(36)25(38)43-24)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24-25,27-31,33-38H,1H3 |
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Synonyms | Value | Source |
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2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid | Generator |
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Chemical Formula | C27H28O17 |
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Average Mass | 624.5040 Da |
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Monoisotopic Mass | 624.13265 Da |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-7-yl 3,4,5,6-tetrahydroxyoxane-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2=C(OC3=CC(OC(=O)C4OC(O)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C27H28O17/c1-7-15(31)17(33)21(37)27(40-7)44-23-16(32)14-12(30)5-9(41-26(39)24-19(35)18(34)20(36)25(38)43-24)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24-25,27-31,33-38H,1H3 |
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InChI Key | REQXKEDYIDVWGQ-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-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
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Beta-hydroxy acid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Hemiacetal
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Polyol
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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