Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 02:01:03 UTC |
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Updated at | 2022-09-09 02:01:03 UTC |
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NP-MRD ID | NP0277395 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4s,5r,6s)-5-(acetyloxy)-2-({[(2s,3r,4r,5r,6s)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}methyl)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxyoxan-3-yl acetate |
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Description | (2S,3R,4R,5R,6S)-5-(acetyloxy)-2-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}-4-hydroxy-6-methyloxan-3-yl 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. (2r,3r,4s,5r,6s)-5-(acetyloxy)-2-({[(2s,3r,4r,5r,6s)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}methyl)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxyoxan-3-yl acetate is found in Schenkia spicata. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-5-(acetyloxy)-2-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}-4-hydroxy-6-methyloxan-3-yl acetate. |
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Structure | C[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(O)=C3)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O InChI=1S/C35H38O20/c1-12-28(49-13(2)36)26(45)32(51-15(4)38)34(48-12)47-11-23-30(50-14(3)37)27(46)33(52-16(5)39)35(54-23)55-31-25(44)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,26-28,30,32-35,40-43,45-46H,11H2,1-5H3/t12-,23+,26+,27-,28-,30-,32+,33+,34-,35-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R,4R,5R,6S)-5-(Acetyloxy)-2-{[(2R,3R,4S,5R,6S)-3,5-bis(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}-4-hydroxy-6-methyloxan-3-yl acetic acid | Generator |
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Chemical Formula | C35H38O20 |
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Average Mass | 778.6690 Da |
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Monoisotopic Mass | 778.19564 Da |
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IUPAC Name | (2R,3R,4S,5R,6S)-5-(acetyloxy)-2-({[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}methyl)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxyoxan-3-yl acetate |
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Traditional Name | (2R,3R,4S,5R,6S)-5-(acetyloxy)-2-({[(2S,3R,4R,5R,6S)-3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}methyl)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxyoxan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[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(O)=C3)[C@H](OC(C)=O)[C@@H](O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C35H38O20/c1-12-28(49-13(2)36)26(45)32(51-15(4)38)34(48-12)47-11-23-30(50-14(3)37)27(46)33(52-16(5)39)35(54-23)55-31-25(44)24-21(43)9-18(40)10-22(24)53-29(31)17-6-7-19(41)20(42)8-17/h6-10,12,23,26-28,30,32-35,40-43,45-46H,11H2,1-5H3/t12-,23+,26+,27-,28-,30-,32+,33+,34-,35-/m0/s1 |
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InChI Key | IXKDUTMAIVYGKX-LEHUKIQKSA-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, 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 |
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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
- 3'-hydroxyflavonoid
- Tetracarboxylic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Chromone
- 1-benzopyran
- Benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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