Quercetin 3-O-glucosyl-xyloside
precursor
Showing entry for Quercetin 3-O-glucosyl-xyloside
Identification
- PhytoHub ID
- PHUB000711
- Name
- Quercetin 3-O-glucosyl-xyloside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 596.494
- Monoisotopic Mass
- 596.137734822
- Chemical Formula
- C26H28O16
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- ZFGBNYDDAJMWAZ-QVIYDXLUSA-N
- InChI Identifier
InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m0/s1
- SMILES
OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-glucosyl-xyloside
Calculated Properties
- Solubility (ALOGPS)
- 3.65e+00 g/l
- LogS (ALOGPS)
- -2.21
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 7
- Polar Surface Area
- 265.52
- Refractivity
- 135.7263
- Polarizability
- 55.784251073501146
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6789566937011435
- pKa (strongest acidic)
- 6.372405085874529
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Tetrahydrofurans", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Tetrahydrofuran", "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 | (43.01838972,0.7156486734);(55.01838972,0.8685458559);(71.01330434,0.5629376017);(73.0289544,2.205037531);(75.04460446,0.4741064798);(85.0289544,0.3918521688);(103.0395191,0.7157846376);(105.0551691,0.4307581961);(109.0289544,1.705193734);(115.0395191,0.4318491785);(133.0500838,2.955075612);(147.0657338,0.5214017354);(151.0606485,0.5126642211);(163.0606485,0.9972943102);(175.0606485,0.4393999303);(205.0712131,0.6404177763);(235.0817778,0.99783578);(265.0923425,0.3953146121);(285.039913,9.760115554);(287.0555631,1.104133576);(295.1029072,1.707202442);(301.0348276,0.5145822363);(303.0504777,31.18864587);(313.1134719,0.7871878839);(429.0821717,0.4426977377);(447.0927364,3.906175382);(465.1033011,2.431451918);(561.1244305,1.451360535);(579.1349952,11.71545523);(579.1349952,5.867789217);(597.1455598,13.16208439) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.7495321465);(45.03403978,1.246550338);(75.04460446,0.360305278);(109.0289544,3.042368383);(111.0446045,0.5435787101);(115.0395191,2.366441599);(133.0500838,3.777449421);(147.0657338,0.5317588648);(153.0187836,0.414125537);(163.0606485,1.822554962);(165.0762985,0.7134988286);(271.0242629,1.176914423);(273.039913,8.229767516);(277.0923425,1.021435451);(285.039913,11.51318512);(287.0555631,0.5643046099);(295.1029072,1.158635777);(301.0348276,1.481256099);(303.0504777,41.34343572);(343.0453923,0.361001189);(435.0927364,0.6727975939);(447.0927364,4.678593261);(447.0927364,0.4267531108);(449.1083865,0.4491778147);(465.1033011,4.29653291);(487.1087804,0.4120956502);(561.1244305,0.8827863198);(567.1349952,1.409978892);(579.1349952,2.094975157);(579.1349952,1.250296407);(597.1455598,1.007912915) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.043797653);(45.03403978,3.132315823);(56.99765427,1.404820855);(75.04460446,1.538407691);(109.0289544,5.943790581);(111.0446045,2.008728572);(115.0395191,1.212136966);(117.0551691,1.507541343);(123.0446045,1.146092987);(133.0289544,1.055950409);(133.0500838,3.965698827);(137.023869,5.384079431);(145.0500838,2.173766717);(147.0657338,2.944222185);(153.0187836,6.198936611);(161.0449984,1.384269975);(163.0606485,6.040569007);(245.0449984,2.593637523);(247.0606485,1.360776913);(269.0449984,1.104061811);(273.039913,3.092552022);(285.039913,13.7906985);(287.0555631,1.269754943);(303.0504777,18.91087787);(313.1134719,1.000352649);(313.128728,0.9902233324);(315.1443781,0.9902233324);(317.1600281,0.9902233324);(447.0927364,1.066324908);(579.1349952,1.446705701);(579.1349952,1.308461528) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.8962563053);(45.03403978,0.7899670096);(56.99765427,5.288810107);(73.0289544,0.807219763);(87.00821896,0.8035710288);(89.02386902,0.8187857407);(101.023869,1.120923364);(109.0289544,0.931342082);(131.0344337,5.93574363);(149.0449984,6.387917197);(205.0712131,0.7849907264);(217.0712131,0.7581147884);(219.0504777,0.881932333);(221.0661278,1.552526582);(235.0817778,2.039128956);(265.0923425,1.806230709);(281.0872571,1.041496707);(283.0242629,2.955028156);(293.0872571,1.365455216);(301.0348276,18.82803693);(311.0978218,1.944343205);(343.0453923,1.282683314);(359.0403069,0.7357234595);(445.0770864,2.098503825);(463.087651,5.059667135);(487.087651,1.964984588);(505.0982157,1.646550729);(565.1193451,1.335819935);(577.1193451,3.184602869);(577.1193451,3.952870801);(595.1299098,21.00077281) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.432425604);(59.01330434,1.235501763);(73.0289544,1.006237812);(89.02386902,1.263256969);(101.023869,1.040308038);(109.0289544,0.9372524925);(113.023869,0.9687319024);(119.0344337,0.9171558503);(131.0344337,14.56921727);(147.0293483,1.381416191);(149.0449984,10.08130109);(151.0031336,0.8900134283);(161.0449984,1.033597151);(191.0555631,0.8568986395);(245.0449984,1.079058964);(259.0242629,1.941544772);(263.0766924,0.7546431988);(265.0923425,1.159806073);(283.0242629,7.229645806);(285.039913,1.155240113);(293.0872571,3.418844369);(301.0348276,29.45944058);(311.0978218,2.372906071);(313.0348276,0.931883022);(343.0453923,1.016652651);(445.0770864,1.323065259);(463.087651,1.5207669);(565.1193451,1.192420297);(577.1193451,2.918857539);(577.1193451,2.832295914);(595.1299098,2.079614269) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.71367838);(43.01838972,4.258198818);(45.03403978,1.104297697);(59.01330434,2.771736927);(73.0289544,1.490652377);(83.01330434,0.9723673249);(101.023869,2.336534536);(103.0395191,1.27123974);(109.0289544,5.092839183);(117.0187836,1.085756744);(125.023869,1.906039587);(131.0344337,4.288939212);(135.008219,7.664470443);(137.023869,1.66314464);(149.023869,1.866727744);(149.0449984,8.90581632);(151.0031336,3.056584299);(173.0449984,1.077811405);(193.0136983,1.297661998);(203.0344337,1.180130508);(221.0661278,1.796694396);(229.0136983,1.071531025);(245.0449984,2.371699784);(257.0086129,1.091599922);(259.0242629,3.705737478);(271.0242629,3.842637131);(283.0242629,5.350340788);(293.0872571,1.525220503);(299.0191776,1.935550456);(301.0348276,21.04263832);(311.0978218,1.261722318) |
Food Sources
No food source information available
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