Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 00:23:52 UTC |
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Updated at | 2022-04-28 00:23:52 UTC |
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NP-MRD ID | NP0053874 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside |
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Description | [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate 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. Kaempferol 3-[2''',3''',5'''-triacetyl-alpha-L-arabinofuranosyl-(1->6)-glucoside is found in Calluna vulgaris . Based on a literature review very few articles have been published on [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate. |
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Structure | CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C32H34O18/c1-12(33)43-11-21-28(45-13(2)34)30(46-14(3)35)32(49-21)44-10-20-23(39)25(41)26(42)31(48-20)50-29-24(40)22-18(38)8-17(37)9-19(22)47-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23+,25+,26-,28-,30+,31-,32+/m0/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4R,5R)-3,4-Bis(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C32H34O18 |
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Average Mass | 706.6060 Da |
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Monoisotopic Mass | 706.17451 Da |
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IUPAC Name | [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate |
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Traditional Name | [(2R,3S,4R,5R)-3,4-bis(acetyloxy)-5-{[(2S,3S,4R,5S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}oxolan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C32H34O18/c1-12(33)43-11-21-28(45-13(2)34)30(46-14(3)35)32(49-21)44-10-20-23(39)25(41)26(42)31(48-20)50-29-24(40)22-18(38)8-17(37)9-19(22)47-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23+,25+,26-,28-,30+,31-,32+/m0/s1 |
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InChI Key | GNUSJIOAQXUIRK-XCVWSCADSA-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, 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-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
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Tricarboxylic acid or derivatives
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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