Quercetin 7-O-sulfate
Showing entry for Quercetin 7-O-sulfate
Identification
- PhytoHub ID
- PHUB001580
- Name
- Quercetin 7-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 382.3
- Monoisotopic Mass
- 381.999467696
- Chemical Formula
- C15H10O10S
- IUPAC Name
- [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
- InChI Key
- JBZKUBCDMZUWNG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
- SMILES
OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1
- Structure
Structure for Quercetin 7-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 5.01e-01 g/l
- LogS (ALOGPS)
- -2.88
- LogP (ALOGPS)
- 0.64
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 170.82
- Refractivity
- 86.85399999999998
- Polarizability
- 33.94422246360373
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.116860606105872
- pKa (strongest acidic)
- -2.6066821209238245
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
- Flavones
- Direct Parent Name
- Flavonols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Arylsulfates", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "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 | (80.96409131,1.112321206);(109.0284058,3.282675145);(285.0393644,6.20964551);(355.0118294,1.984126866);(364.9961793,19.28935424);(383.006744,55.62424866) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,3.582198826);(109.0284058,3.931796477);(111.0440559,1.177819734);(257.0444498,2.543080006);(272.9699645,1.201432504);(273.0393644,5.300678053);(275.0550145,3.208801073);(285.0393644,13.17879399);(301.034279,1.85348318);(303.0499291,11.07113157);(337.0012647,3.826498551);(346.9856146,2.793189997);(352.9961793,2.213323088);(355.0118294,2.353488614);(364.9961793,13.51842941);(383.006744,8.336341137) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.138613538);(49.00727645,1.46865803);(51.02292652,1.700489884);(53.03857658,1.003816712);(65.03857658,2.112805313);(67.01784114,1.90982222);(79.01784114,3.516403759);(81.0334912,1.186368621);(91.01784114,1.260078378);(93.0334912,2.887010857);(105.0334912,1.204210855);(109.0284058,5.49985687);(121.0284058,9.147505692);(123.0440559,3.16563343);(135.0076704,1.535776173);(137.0233204,2.568402876);(146.974656,1.068009412);(162.9695706,1.689117291);(188.9852207,2.03875228);(200.9852207,1.185746459);(204.9801353,1.594204234);(214.9644852,1.99867244);(216.9801353,1.788556612);(227.0338851,1.547566927);(230.9593999,1.296970254);(257.0444498,1.573912431);(269.0444498,1.5513897);(285.0393644,1.647193666);(337.0012647,1.144819005);(364.9961793,1.703999068);(366.9754438,1.152228675) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (109.029503,1.760903155);(283.0248115,1.553056714);(301.0353762,4.930016915);(325.0023618,1.43613352);(362.9816264,4.249027363);(380.9921911,70.05865716) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (80.96518847,1.389484861);(96.96010309,1.647227132);(109.029503,2.516877978);(149.0244176,1.338536481);(259.0248115,3.360594425);(273.0404616,1.292289481);(283.0248115,6.756518139);(285.0404616,2.061664317);(299.0197261,4.535709824);(301.0353762,32.46934093);(325.0023618,2.665719614);(352.9972764,3.001666943);(362.9816264,2.650856993);(380.9921911,15.4006975) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (80.96518847,7.442871065);(83.01385292,0.970446532);(109.029503,4.413061914);(121.029503,2.442060936);(125.0244176,4.878780373);(135.0087675,6.303733905);(137.0244176,1.324376227);(149.0244176,4.753646718);(151.0036822,2.668748928);(162.9706678,3.399992746);(188.9863178,2.387842351);(193.0142468,1.756986301);(204.9812325,8.416041739);(217.0142468,1.398117248);(231.0298969,2.50225156);(245.045547,1.136584954);(257.0091615,1.457018514);(259.0248115,4.463080485);(271.0248115,1.859102797);(273.0404616,2.446131161);(283.0248115,3.954396721);(299.0197261,1.628967572);(301.0353762,4.52222322);(325.0023618,1.158117443);(350.9816264,0.8898097084);(352.9972764,0.8791889812);(362.9816264,1.403214779) |
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-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C15H10O10S | 381.999467696 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|