Quercetin 3-O-xyloside
precursor
Showing entry for Quercetin 3-O-xyloside
Identification
- PhytoHub ID
- PHUB000716
- Name
- Quercetin 3-O-xyloside
- Systematic Name
- Not Available
- Synonyms
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-xylopyranoside
- Quercetin 3-glycosides; Monoglycosides, 3-O-β-D-Xylopyranoside
- quercetin-3-O-β-D-xylopyranoside
- Reynoutrin
- CAS Number
- 549-32-6
- Average Mass
- 434.353
- Monoisotopic Mass
- 434.0849114
- Chemical Formula
- C20H18O11
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- PZZRDJXEMZMZFD-NLUOOAQGSA-N
- InChI Identifier
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m0/s1
- SMILES
O[C@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O
- Structure
Structure for Quercetin 3-O-xyloside
Calculated Properties
- Solubility (ALOGPS)
- 1.38e+00 g/l
- LogS (ALOGPS)
- -2.50
- LogP (ALOGPS)
- 0.70
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 186.37
- Refractivity
- 103.313
- Polarizability
- 40.580506135117076
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.526598553289411
- pKa (strongest acidic)
- 6.372406805937166
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "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", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (73.0302,0.094);(111.0092,0.01);(115.0418,0.011);(121.0309,0.013);(137.0252,0.039);(153.0204,0.053);(155.0515,0.01);(165.0214,0.027);(173.0628,0.01);(201.0572,0.023);(229.0525,0.057);(257.0483,0.029);(285.0425,0.014);(303.0519,0.999);(304.0591,0.016);(435.0927,0.01) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (151.0056,0.119);(179.0009,0.059);(199.0434,0.051);(227.0377,0.08);(243.0329,0.232);(255.0331,0.368);(271.0276,0.766);(300.03,0.999);(301.0391,0.589);(433.0771,0.703) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,0.3926437468);(57.03403978,0.265939729);(73.0289544,0.984300998);(103.0395191,0.3149905292);(109.0289544,2.103324839);(111.0446045,0.4769546555);(115.0395191,0.4287272419);(117.0551691,0.290960996);(131.0344337,0.3392755345);(133.0500838,3.430287432);(151.0606485,0.5758990442);(153.0187836,0.2689299967);(273.039913,0.5055787515);(285.039913,11.82300561);(287.0555631,1.365327246);(301.0348276,0.6447674637);(303.0504777,34.74315805);(307.0817778,0.4391141082);(325.055957,0.3087571642);(331.0453923,0.2647548162);(345.0610424,0.2710531361);(373.055957,0.7403540149);(375.0716071,0.2899295613);(399.0716071,1.155077321);(399.0716071,0.4348643277);(403.0665217,0.3466663343);(405.0821717,0.413009549);(417.0821717,15.15115859);(417.0821717,1.45778385);(419.0614363,0.2796784236);(435.0927364,19.49372694) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (85.0289544,0.2996498414);(105.0551691,0.341791497);(109.0289544,4.033081928);(111.0446045,0.7793490104);(115.0395191,1.821635591);(117.0551691,0.3731568471);(131.0344337,0.3338054539);(133.0500838,5.560025503);(137.023869,0.3348849028);(153.0187836,0.574079564);(195.0293483,0.5431018316);(219.0293483,0.2782915961);(245.0449984,0.552344777);(247.0606485,0.3302688125);(259.0242629,0.4128673717);(261.039913,0.4798709979);(271.0242629,1.709711361);(273.039913,12.17974869);(285.039913,15.68034211);(287.0555631,1.113750392);(301.0348276,1.828558803);(303.0504777,41.97337779);(343.0453923,0.3784936673);(345.0610424,0.238621076);(399.0716071,1.04769243);(403.0665217,0.2742274607);(405.0821717,0.8663231859);(405.0821717,0.3187213954);(417.0821717,2.948246523);(417.0821717,0.2945975687);(435.0927364,2.099382017) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.01838972,1.299278145);(56.99765427,1.675920906);(73.0289544,6.407277555);(75.04460446,1.066033808);(85.0289544,0.9120238981);(109.0289544,8.753331476);(111.0446045,2.487277169);(115.0395191,2.407827528);(117.0551691,1.831718499);(123.0446045,2.503302569);(133.0289544,1.291222373);(133.0500838,2.489692);(137.023869,8.06345248);(139.0395191,1.510682576);(153.0187836,7.284095122);(155.0344337,0.9603725338);(193.0136983,0.953514812);(195.0293483,1.140226347);(219.0293483,1.123185877);(229.0500838,0.8997564311);(245.0449984,4.332614551);(247.0606485,1.870035865);(267.0293483,0.8985951996);(269.0449984,1.041605043);(271.0242629,1.063268626);(273.039913,3.972494914);(285.039913,19.66924151);(287.0555631,1.991483669);(301.0348276,1.033077331);(303.0504777,8.074824919);(373.055957,0.9925662674) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,2.162591471);(59.01330434,2.020570701);(71.01330434,0.4385605602);(73.0289544,2.855008151);(84.99256889,0.5222183961);(87.00821896,0.708272612);(103.0395191,1.553837739);(109.0289544,1.267102836);(119.0344337,0.7992357438);(131.0344337,3.550582638);(135.008219,0.3505970658);(147.008219,0.5735218348);(149.0449984,4.203192805);(151.0031336,0.350134332);(281.0661278,0.3560851404);(283.0242629,3.744247445);(295.0453923,1.517801125);(297.0610424,0.8723539771);(299.0191776,0.3347028056);(301.0348276,23.10646542);(323.0403069,0.9016785914);(325.055957,0.6002432344);(329.0297422,0.5055889663);(343.0453923,0.3544082728);(359.0403069,1.897031236);(361.055957,1.008144927);(389.0508716,0.4034005386);(403.0665217,0.5633541974);(415.0665217,7.758897272);(415.0665217,0.3941234024);(433.0770864,34.32604657) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.127184087);(56.99765427,0.6330936289);(59.01330434,2.005728165);(61.0289544,0.6323991094);(71.01330434,0.6267274807);(73.0289544,1.050409676);(75.00821896,0.6264469683);(87.00821896,1.04203355);(101.023869,0.6331624721);(109.0289544,1.524847361);(119.0344337,0.8161602532);(125.023869,0.6513917919);(131.0344337,10.00972857);(149.0449984,6.289497124);(151.0031336,1.318161661);(193.0136983,0.731802671);(243.0293483,0.5601583471);(245.0449984,1.635545972);(259.0242629,3.329563561);(283.0242629,10.82503643);(285.039913,1.993149016);(299.0191776,1.015496802);(301.0348276,36.09151455);(325.055957,0.6555510491);(343.0453923,1.022583289);(359.0403069,0.6072880411);(371.0403069,0.5578835286);(373.055957,0.5909844563);(403.0665217,0.772331084);(415.0665217,5.613241108);(433.0770864,5.010898198) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,5.646997432);(43.01838972,13.6888151);(45.03403978,1.078329968);(56.99765427,0.8855685538);(59.01330434,4.845196303);(71.01330434,1.325577064);(73.0289544,1.429648128);(107.0133043,1.395065907);(109.0289544,6.472569725);(125.023869,1.910940885);(131.0344337,3.378002187);(135.008219,8.229818898);(137.023869,2.300214463);(149.023869,2.354694226);(149.0449984,1.684574321);(151.0031336,3.818397293);(153.0187836,1.05426862);(193.0136983,2.135720587);(203.0344337,1.327628398);(217.0136983,1.168037249);(229.0136983,1.761572847);(231.0293483,0.9707392566);(245.0449984,3.000541964);(257.0086129,1.376946392);(259.0242629,1.006338235);(259.0242629,5.276176763);(271.0242629,3.208007336);(271.0242629,1.195680421);(283.0242629,6.721689416);(299.0191776,1.081047151);(301.0348276,8.271194913) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Blackberry | Fruit, Berries | Publications | Show |
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