Record Information |
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Version | 2.0 |
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Created at | 2022-04-27 23:34:05 UTC |
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Updated at | 2022-04-27 23:34:05 UTC |
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NP-MRD ID | NP0052572 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Scutellarein 7-glucuronide-6-ferulate |
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Description | Scutellarein 7-glucuronide-6-ferulate belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Scutellarein 7-glucuronide-6-ferulate is found in Holmskioldia sanguinea. Based on a literature review very few articles have been published on Scutellarein 7-glucuronide-6-ferulate. |
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Structure | COC1=CC(\C=C\C(=O)OC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27+,29-,31+/m0/s1 |
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Synonyms | Value | Source |
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Scutellarein 7-glucuronide-6-ferulic acid | Generator |
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Chemical Formula | C31H26O15 |
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Average Mass | 638.5340 Da |
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Monoisotopic Mass | 638.12717 Da |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5-hydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)OC2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)=CC=C1O |
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InChI Identifier | InChI=1S/C31H26O15/c1-42-19-10-13(2-8-16(19)33)3-9-22(35)45-28-21(44-31-27(39)25(37)26(38)29(46-31)30(40)41)12-20-23(24(28)36)17(34)11-18(43-20)14-4-6-15(32)7-5-14/h2-12,25-27,29,31-33,36-39H,1H3,(H,40,41)/b9-3+/t25-,26-,27+,29-,31+/m0/s1 |
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InChI Key | XXRCMNSCVDUMPU-GIFPAMAMSA-N |
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Experimental Spectra |
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| Not Available |
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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, 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 |
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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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid 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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-7-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Anisole
- Styrene
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Phenol
- Oxane
- Fatty acyl
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Hydroxy acid
- Pyran
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Enoate ester
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Acetal
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- 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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