Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 15:59:39 UTC |
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Updated at | 2022-09-02 15:59:39 UTC |
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NP-MRD ID | NP0158412 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5-dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
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Description | 4,5-Dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 4,5-dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is found in Stachys palustris. Based on a literature review very few articles have been published on 4,5-dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. |
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Structure | COC1=C(O)C(OC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C28H30O16/c1-39-14-8-13-16(11(30)7-12(40-13)10-5-3-2-4-6-10)23(18(14)32)42-28-22(36)20(34)24(25(44-28)26(37)38)43-27-21(35)19(33)17(31)15(9-29)41-27/h2-8,15,17,19-22,24-25,27-29,31-36H,9H2,1H3,(H,37,38) |
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Synonyms | Value | Source |
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4,5-Dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | Generator |
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Chemical Formula | C28H30O16 |
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Average Mass | 622.5320 Da |
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Monoisotopic Mass | 622.15338 Da |
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IUPAC Name | 4,5-dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
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Traditional Name | 4,5-dihydroxy-6-[(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C(OC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C28H30O16/c1-39-14-8-13-16(11(30)7-12(40-13)10-5-3-2-4-6-10)23(18(14)32)42-28-22(36)20(34)24(25(44-28)26(37)38)43-27-21(35)19(33)17(31)15(9-29)41-27/h2-8,15,17,19-22,24-25,27-29,31-36H,9H2,1H3,(H,37,38) |
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InChI Key | CJXHWGWCRRLZQB-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-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-5-o-glucuronide
- 7-methoxyflavonoid-skeleton
- 6-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Chromone
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Anisole
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Oxane
- Vinylogous ester
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Ether
- Monocarboxylic acid or derivatives
- Primary alcohol
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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