Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 03:26:08 UTC |
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Update Date | 2021-09-24 03:26:08 UTC |
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HMDB ID | HMDB0303634 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Quercetin 3-rutinoside 4'-glucoside |
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Description | Quercetin 3-rutinoside 4'-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-rutinoside 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-rutinoside 4'-glucoside can be found in sweet cherry, which makes quercetin 3-rutinoside 4'-glucoside a potential biomarker for the consumption of this food product. |
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Structure | CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H40O21 |
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Average Molecular Weight | 772.6581 |
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Monoisotopic Molecular Weight | 772.206208342 |
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IUPAC Name | 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 |
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InChI Key | VLWGTVNAOQPEJO-UHFFFAOYSA-N |
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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
- 3'-hydroxyflavonoid
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Disaccharide
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxygen compound
- Organooxygen 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 10V, Positive-QTOF | splash10-0aov-0213954800-18a5f46bffe71a566176 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 20V, Positive-QTOF | splash10-0udi-0309822100-bb8b0e36faad677f621d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 40V, Positive-QTOF | splash10-0udi-1629311100-c160fe446fe379f17df2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 10V, Negative-QTOF | splash10-0mb9-4713415900-5386165859a2bd7f53bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 20V, Negative-QTOF | splash10-03dj-4934823300-a5d827194c32774bb8d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 40V, Negative-QTOF | splash10-03dm-5669401000-bb6f80dedee93416f512 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 10V, Positive-QTOF | splash10-014i-0000900200-6490cc53d75b11ebcf81 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 20V, Positive-QTOF | splash10-01i0-0000900900-19191d74d2ebf6d20e1e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 40V, Positive-QTOF | splash10-014i-0000900000-ab6c9730050acb7a41bb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 10V, Negative-QTOF | splash10-00di-0000000900-0dd3d7eb0a0579e613c9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 20V, Negative-QTOF | splash10-0229-0000500900-93d5412fed5fdb659bc7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3-rutinoside 4'-glucoside 40V, Negative-QTOF | splash10-03di-0010900100-f7f0f763693fffc2a1a2 | 2021-10-21 | Wishart Lab | View Spectrum |
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