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 03:05:28 UTC |
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Update Date | 2021-09-24 03:05:29 UTC |
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HMDB ID | HMDB0303591 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Quercetin 3,3'-diglucoside |
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Description | Quercetin 3,3'-diglucoside 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 3,3'-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3,3'-diglucoside can be found in corn, which makes quercetin 3,3'-diglucoside a potential biomarker for the consumption of this food product. |
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Structure | OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 |
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Synonyms | Not Available |
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Chemical Formula | C27H30O17 |
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Average Molecular Weight | 626.5169 |
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Monoisotopic Molecular Weight | 626.148299534 |
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IUPAC Name | 5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 |
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InChI Key | VAFSBVRKSHSWHW-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
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Glycosyl compound
- Disaccharide
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Alcohol
- 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 3,3'-diglucoside 10V, Positive-QTOF | splash10-05mk-0011904000-57a091db779d86e9b740 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 20V, Positive-QTOF | splash10-0udj-0118900000-5b647586bd024070f032 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 40V, Positive-QTOF | splash10-0udi-1439400000-805995eed481f5189829 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 10V, Negative-QTOF | splash10-01t9-1303839000-0a43d0ad0b3d302b4ee1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 20V, Negative-QTOF | splash10-03dj-0222911000-ec80d66ab279caa96408 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 40V, Negative-QTOF | splash10-01r7-4669400000-f144a6f4163144d3ba6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 10V, Positive-QTOF | splash10-014i-0000902000-eabf540302c6d2302496 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 20V, Positive-QTOF | splash10-0190-0000909000-0960e18ac87c6fb19ef1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 40V, Positive-QTOF | splash10-014i-0000900000-ab6c9730050acb7a41bb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 10V, Negative-QTOF | splash10-004i-0000009000-1f8d504a98f308016336 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 20V, Negative-QTOF | splash10-01t9-0000509000-7a7b4a5307be90e787c3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,3'-diglucoside 40V, Negative-QTOF | splash10-03di-0000900000-8848a9ed8c481276aff5 | 2021-10-21 | Wishart Lab | View Spectrum |
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