Record Information |
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Version | 1.0 |
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Created at | 2022-04-27 23:44:22 UTC |
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Updated at | 2022-04-27 23:44:22 UTC |
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NP-MRD ID | NP0052818 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-Hydroxyluteolin 3'-methyl ether 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside] |
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Description | (3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6-Hydroxyluteolin 3'-methyl ether 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside] is found in Frullania polysticta. Based on a literature review very few articles have been published on (3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid. |
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Structure | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(O)=C(O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 InChI=1S/C28H30O16/c1-28(39,8-19(31)32)9-20(33)41-10-18-23(35)25(37)26(38)27(44-18)43-17-7-16-21(24(36)22(17)34)13(30)6-14(42-16)11-3-4-12(29)15(5-11)40-2/h3-7,18,23,25-27,29,34-39H,8-10H2,1-2H3,(H,31,32)/t18-,23-,25+,26-,27-,28+/m1/s1 |
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Synonyms | Value | Source |
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(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoate | 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 | (3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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Traditional Name | (3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(O)=C(O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 |
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InChI Identifier | InChI=1S/C28H30O16/c1-28(39,8-19(31)32)9-20(33)41-10-18-23(35)25(37)26(38)27(44-18)43-17-7-16-21(24(36)22(17)34)13(30)6-14(42-16)11-3-4-12(29)15(5-11)40-2/h3-7,18,23,25-27,29,34-39H,8-10H2,1-2H3,(H,31,32)/t18-,23-,25+,26-,27-,28+/m1/s1 |
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InChI Key | UIKVEVPMKBTFAC-OVWGFMHBSA-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-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety 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-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glycoside
- Saccharolipid
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 6-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Phenolic glycoside
- Chromone
- O-glycosyl compound
- Glycosyl compound
- Methoxyphenol
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Phenol
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Pyran
- Monosaccharide
- Monocyclic benzene moiety
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- 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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