Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:06:49 UTC |
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Update Date | 2022-03-07 02:55:54 UTC |
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HMDB ID | HMDB0038769 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kaempferol 3-sophoroside 7-glucuronide |
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Description | Kaempferol 3-sophoroside 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Kaempferol 3-sophoroside 7-glucuronide has been detected, but not quantified in, several different foods, such as green onion, onion-family vegetables, garden onion (var.), red onion, and garden onions (Allium cepa). This could make kaempferol 3-sophoroside 7-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-sophoroside 7-glucuronide. |
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Structure | OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48) |
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Synonyms | Value | Source |
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3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid | HMDB | Kaempferol 3-sophoroside-7-glucuronide | HMDB | 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
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Chemical Formula | C33H38O22 |
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Average Molecular Weight | 786.6416 |
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Monoisotopic Molecular Weight | 786.1854729 |
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IUPAC Name | 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 140163-56-0 |
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SMILES | OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48) |
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InChI Key | BMGVSLWMOUPXTF-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-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid 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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Pyranone
- Phenol
- Beta-hydroxy acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Hydroxy acid
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Organooxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- 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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Not Available | 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 - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide GC-MS (TMS_1_13) - 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 - Kaempferol 3-sophoroside 7-glucuronide 10V, Positive-QTOF | splash10-03y1-0220936500-f320ac75b07923d16955 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Positive-QTOF | splash10-01pa-0250913000-7a773b7efe8cfc55afd6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Positive-QTOF | splash10-01pa-1670901100-b41dffaf67c09dc50d4c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Negative-QTOF | splash10-07y0-1501426900-fceff6f601b5e724a231 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Negative-QTOF | splash10-03fr-1900724200-1ee1bb3b47758d1b527b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Negative-QTOF | splash10-004i-3920610000-6f2e2d44a962ab225b04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Positive-QTOF | splash10-03dr-0000009400-1f4cf2b91b5af0e963a8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Positive-QTOF | splash10-03di-0000009100-7afda23237c0ac1ffd0f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Positive-QTOF | splash10-03di-0000009000-5c4a382bca477bf51f4a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 10V, Negative-QTOF | splash10-000i-0000000900-55f778b32feb8f89402f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 20V, Negative-QTOF | splash10-052r-0000005900-e9b5e12759084e9c1f22 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-glucuronide 40V, Negative-QTOF | splash10-0a4i-0000009100-2120329df763e75a431a | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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