Quercetin 7-O-glucuronide
Showing entry for Quercetin 7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001144
- Name
- Quercetin 7-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 38934-20-2
- Average Mass
- 478.362
- Monoisotopic Mass
- 478.07474064
- Chemical Formula
- C21H18O13
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- JXWGCVLNCGCZRU-JENRNSKYSA-N
- InChI Identifier
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O
- Structure
Structure for Quercetin 7-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.71e+00 g/l
- LogS (ALOGPS)
- -2.45
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 223.67
- Refractivity
- 108.874
- Polarizability
- 44.08549001176963
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.7319986498043396
- pKa (strongest acidic)
- 2.720219149452481
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 25165714
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavonols (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-7-O-glucuronides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Chromones", "Flavonoid-7-O-glycosides", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Chromone", "Flavone", "Flavonoid-7-o-glucuronide", "Flavonoid-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (177.0393644,2.246524249);(285.0393644,10.93314701);(303.0499291,29.61728855);(443.0608877,3.36657041);(461.0714524,21.6106251);(479.0820171,14.24369153) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (109.0284058,2.463692441);(159.0287997,2.022861806);(177.0393644,2.980924094);(257.0444498,2.389668768);(271.0237144,2.199968927);(273.0393644,8.823481337);(275.0550145,8.884448915);(285.0393644,15.53246345);(303.0499291,29.01292251);(443.0608877,1.391529442);(461.0714524,3.399326746);(479.0820171,1.291624961) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219107,0.787091751);(43.01784114,0.9674630593);(87.00767038,2.115407662);(93.0334912,0.982835751);(105.0182351,0.6857921132);(109.0284058,3.181523725);(117.0182351,1.098959231);(121.0284058,3.841155705);(123.0440559,4.972737574);(135.0076704,1.683904815);(137.0233204,5.864268486);(139.0389705,1.060401477);(147.0076704,0.7029317816);(153.0182351,2.160252922);(157.0131497,0.651584788);(159.0287997,1.149798255);(161.0444498,1.519926536);(195.0287997,1.099180151);(243.0287997,1.040708956);(245.0444498,2.793971429);(271.0237144,0.8112433656);(273.0393644,2.794753484);(281.0291937,0.789785911);(283.0448437,0.9206900864);(285.0393644,8.536548256);(287.0550145,1.249974424);(303.0499291,7.225957163);(307.0812292,0.8724214066);(327.0135436,0.9072700772);(419.0608877,0.6561872751);(461.0714524,1.064805384) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00328823,0.6911885092);(59.01385292,0.6977864585);(71.01385292,1.659409729);(87.00876754,1.185810869);(89.0244176,2.00975647);(99.00876754,0.7638744934);(103.0036822,1.26858049);(109.029503,0.7803591134);(117.0193322,1.925450718);(147.0298969,1.487033523);(163.0248115,0.9633969149);(175.0248115,1.225417095);(193.0353762,0.873862266);(283.0248115,3.473421712);(301.0353762,18.27289174);(339.0357701,0.6314465837);(343.0459409,1.207517494);(359.0408555,0.7236595336);(415.0670703,2.110094274);(419.0619849,0.9860043032);(431.0619849,2.737506943);(433.0776349,5.914916703);(449.0725496,0.7240824088);(459.0568995,6.513704044);(477.0674642,21.47964537) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00328823,1.085020373);(43.0189383,1.08016925);(59.01385292,1.946462493);(72.99311747,0.7079993244);(73.02950298,1.221931536);(87.00876754,1.537425283);(89.0244176,1.511809289);(103.0400677,1.857245879);(109.029503,0.9092869825);(119.0349823,0.7626011562);(131.0349823,1.404894028);(145.0142468,0.7835579815);(147.0298969,1.323813513);(149.0244176,0.7104689015);(149.045547,0.6929175608);(175.0248115,1.673363296);(193.0353762,1.162672666);(259.0248115,2.042167318);(273.0404616,1.191789331);(283.0248115,5.022310573);(299.0197261,0.7777943965);(301.0353762,30.30697073);(313.0353762,0.9652488943);(343.0459409,0.9941789741);(359.0408555,0.8095338283);(415.0670703,2.938773977);(431.0619849,1.715644842);(433.0776349,3.091502478);(449.0725496,1.647307155);(459.0568995,4.648766851);(477.0674642,2.608933595) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.38560576);(43.0189383,2.974558917);(59.01385292,3.424180129);(61.02950298,3.389845499);(71.01385292,0.8542841707);(73.02950298,1.497970308);(83.01385292,0.7099732043);(89.0244176,0.7935426738);(103.0400677,0.9554282473);(109.029503,0.9413966012);(119.0349823,0.8404346662);(125.0244176,2.88032006);(131.0349823,2.993507164);(137.0244176,0.912473138);(147.0298969,0.8447217927);(149.0244176,3.736321549);(165.0193322,0.8230012581);(167.0349823,1.217712227);(193.0142468,1.152083064);(217.0142468,0.693984129);(229.0142468,0.6743960226);(231.0298969,4.307098224);(245.045547,0.7858127667);(255.0510263,1.046569817);(257.0091615,1.323828144);(259.0248115,4.039818338);(271.0248115,1.129951066);(273.0404616,2.535723529);(283.0248115,4.167327242);(299.0197261,2.25434671);(301.0353762,19.51532291) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Quercetin | Acerola | Fruit, Tropical fruits | Publications | Show | |
| Quercetin | American cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Angelica | Herbs and Spices | Publications | Show | |
| Quercetin | Apple | Fruit, Pomes | Publications | Show | |
| Quercetin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Black tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Blackberry | Fruit, Berries | Publications | Show | |
| Quercetin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Quercetin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Quercetin | European cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Green tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Quercetin | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Parsnip | Vegetables, Root vegetables | Publications | Show | |
| Quercetin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Quercetin | Quercetin 7-O-glucuronide | human in vitro (rat) | hepatocytes, plasma, urine | host metabolism | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|