Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:29:16 UTC |
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Update Date | 2022-03-07 02:52:05 UTC |
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HMDB ID | HMDB0029262 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Quercetin 3,7,4'-O-triglucoside |
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Description | Quercetin 3,7,4'-O-triglucoside 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. Quercetin 3,7,4'-O-triglucoside has been detected, but not quantified in, garden onions (Allium cepa). This could make quercetin 3,7,4'-O-triglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3,7,4'-O-triglucoside. |
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Structure | OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2 |
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Synonyms | Value | Source |
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Quercetin 3,4',7-triglucoside | HMDB |
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Chemical Formula | C33H40O22 |
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Average Molecular Weight | 788.6575 |
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Monoisotopic Molecular Weight | 788.201122964 |
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IUPAC Name | 5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one |
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CAS Registry Number | 133563-23-2 |
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SMILES | OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2 |
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InChI Key | JWSWVKOHVSHWQA-UHFFFAOYSA-N |
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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-3-o-glycoside
- Flavonoid-7-o-glycoside
- Hydroxyflavonoid
- Flavone
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Benzopyran
- Phenol ether
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Monosaccharide
- Oxane
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- 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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Quercetin 3,7,4'-O-triglucoside GC-MS (TMS_1_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
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 3,7,4'-O-triglucoside 10V, Positive-QTOF | splash10-0bvi-0000409300-25b5bb55d304801e8606 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 20V, Positive-QTOF | splash10-08fr-0000905000-760292ef7053d097f579 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 40V, Positive-QTOF | splash10-03di-0100903100-3d39d40c9ea2adf4ff35 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 10V, Negative-QTOF | splash10-05r9-0100039600-19f6c2e291e90437fd34 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 20V, Negative-QTOF | splash10-0a6r-0000329300-b301c0909f9ef15897ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 40V, Negative-QTOF | splash10-03di-1100953000-df5de9bf7bad1647d898 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 10V, Negative-QTOF | splash10-000i-0000000900-bda3036cbd42fbc8f640 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 20V, Negative-QTOF | splash10-000i-0000005900-ac9797bcf4ccbbb81f6a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 40V, Negative-QTOF | splash10-004i-0000009100-b329d853004c072db449 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 10V, Positive-QTOF | splash10-004r-0000009400-d200633c86a9e41005a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 20V, Positive-QTOF | splash10-004i-0000009100-124e5176ef7533ade3e7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Quercetin 3,7,4'-O-triglucoside 40V, Positive-QTOF | splash10-004i-0000009000-ab1396fbffcfda32d16e | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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