Quercetin disulfate
Showing entry for Quercetin disulfate
Identification
- PhytoHub ID
- PHUB001874
- Name
- Quercetin disulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 462.35
- Monoisotopic Mass
- 461.95628273
- Chemical Formula
- C15H10O13S2
- IUPAC Name
- {3,5-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-7-yl}oxidanesulfonic acid
- InChI Key
- QSVDYMPRHIGMGH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O13S2/c16-8-2-1-6(3-10(8)28-30(23,24)25)15-14(19)13(18)12-9(17)4-7(5-11(12)26-15)27-29(20,21)22/h1-5,16-17,19H,(H,20,21,22)(H,23,24,25)
- SMILES
OC1=C(OS(O)(=O)=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 disulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.22e-01 g/l
- LogS (ALOGPS)
- -3.32
- LogP (ALOGPS)
- -0.69
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 214.18999999999997
- Refractivity
- 96.84579999999998
- Polarizability
- 39.16512339909324
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -4.189635891745295
- pKa (strongest acidic)
- -2.975029848313068
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- 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)
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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Phenoxy compounds", "Phenylsulfates", "Pyranones and derivatives", "Sulfuric acid monoesters", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "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", "Phenoxy compound", "Phenylsulfate", "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 | (188.9852207,2.654921341);(362.9805292,3.570742839);(364.9961793,7.523097244);(434.9686442,2.430158065);(444.9529941,22.7425239);(462.9635588,41.99081456) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.96409131,2.853562597);(109.0284058,1.222551894);(188.9852207,1.55799943);(285.0393644,4.290057654);(301.034279,5.708480066);(303.0499291,2.349828704);(346.9856146,1.486242957);(349.0012647,1.250458337);(352.9961793,2.053094777);(355.0118294,1.48478679);(362.9805292,1.490582711);(364.9961793,20.80203797);(378.9754438,1.429594208);(380.9910939,1.182683445);(383.006744,8.83619756);(416.9580795,3.19909768);(426.9424295,3.189221615);(434.9686442,1.43827998);(444.9529941,11.04415381);(462.9635588,4.164078457) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02292652,1.85886522);(65.03857658,2.446317506);(67.01784114,1.000122066);(77.00219107,1.033513646);(79.01784114,4.322909817);(81.0334912,1.281451023);(93.0334912,1.205167034);(105.0334912,1.927480925);(121.0284058,1.329879112);(137.0233204,0.9476454031);(146.974656,1.279568162);(158.974656,2.176705634);(160.9903061,1.387336784);(162.9695706,1.556929782);(170.974656,1.072075881);(172.9903061,2.855048732);(188.9852207,4.112691806);(200.9852207,5.826403153);(203.0008707,1.517985889);(204.9801353,2.052338099);(214.9644852,3.060700436);(216.9801353,1.517464454);(227.0338851,2.842559722);(230.9593999,1.306198471);(269.0444498,1.165877413);(322.9856146,2.55626884);(334.9856146,1.570785038);(337.0012647,1.280756308);(349.0012647,1.541564214);(364.9961793,1.773075795);(434.9686442,1.082143225) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (188.9863178,1.880833442);(272.9710617,1.316281725);(362.9816264,2.187463894);(364.9972764,1.734706099);(380.9921911,9.208703425);(460.9490059,68.72142124) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (80.96518847,1.385360566);(96.96010309,2.238721413);(188.9863178,1.243042944);(259.0248115,2.566295236);(283.0248115,3.495413257);(285.0404616,1.915844822);(299.0197261,9.415077104);(301.0353762,4.732904781);(322.9867118,1.080872267);(338.9816264,1.870774666);(362.9816264,5.365469634);(364.9972764,1.750434891);(378.976541,4.16688274);(380.9921911,30.17398946);(432.9540913,1.525779692);(460.9490059,7.971555624) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (80.96518847,11.27612311);(96.96010309,2.226140393);(107.0138529,1.401919808);(109.029503,2.434152162);(125.0244176,2.865607072);(135.0087675,3.608498667);(149.0244176,2.235707233);(151.0036822,1.5773831);(162.9706678,2.442580475);(188.9863178,3.30073386);(204.9812325,10.92463817);(214.9655824,1.400070999);(228.9812325,1.43016972);(283.0248115,2.110071283);(285.0404616,1.216527995);(299.0197261,9.686315536);(301.0353762,5.801402988);(310.9867118,1.447806247);(325.0023618,1.121992745);(338.9816264,2.301573861);(352.9972764,1.272261779);(362.9816264,2.613401552);(380.9921911,3.895888515);(432.9540913,1.563788184) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available