precursor

Showing entry for Quercitrin

Identification

PhytoHub ID
PHUB000720
Name
Quercitrin
Systematic Name
Not Available
Synonyms
  • Quercetin 3-O-rhamnoside
  • Quercetrin
  • Quercitin
CAS Number
Not Available
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
OXGUCUVFOIWWQJ-VTYNJFMCSA-N
InChI Identifier
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m1/s1
SMILES
C[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.79e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
1.31
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
186.36999999999998
Refractivity
107.7318
Polarizability
42.60732233694075
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122004081725936
pKa (strongest acidic)
6.372405738137058
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", "Hexoses", "Hydrocarbon derivatives", "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", "Hexose monosaccharide", "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 TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(71.0504,0.168);(85.0284,0.219);(121.0277,0.01);(129.0536,0.081);(137.0225,0.03);(147.0634,0.014);(153.0172,0.043);(165.0169,0.027);(201.0532,0.019);(229.048,0.046);(257.0429,0.025);(285.0377,0.011);(287.0525,0.061);(303.047,0.999);(304.0508,0.027);(449.1084,0.012)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(151.0042,0.171);(178.999,0.082);(227.0368,0.266);(243.0318,0.16);(255.0316,0.523);(256.0378,0.057);(271.0269,0.611);(272.0316,0.055);(284.0353,0.193);(285.0426,0.083);(300.0295,0.856);(301.0376,0.685);(447.0927,0.999);(448.1033,0.103)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,1.026487716);(29.03912516,0.2849178931);(57.03403978,0.3018544811);(87.04460446,0.8797136554);(109.0289544,2.239973887);(111.0446045,0.5093196555);(117.0551691,0.4137437867);(129.0551691,0.3063900522);(143.0344337,0.2587127072);(145.0500838,0.3648509642);(147.0657338,3.478219725);(153.0187836,0.2859345611);(165.0762985,0.7410645318);(269.0449984,0.241457901);(273.039913,0.5401128526);(285.039913,12.16648519);(287.0555631,1.459026023);(301.0348276,0.6588018084);(303.0504777,35.92069504);(307.0817778,0.4682687375);(309.0974279,0.4682687375);(331.0453923,0.2825883906);(339.0716071,0.3295406696);(389.0508716,0.336211119);(389.0872571,0.2405364709);(391.0665217,0.3663823861);(413.0872571,0.5366830315);(431.0978218,0.5241794541);(431.0978218,11.9947991);(431.0978218,1.03692156);(449.1083865,21.33785792)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(57.03403978,0.3799768511);(109.0289544,4.160791928);(111.0446045,0.8079567825);(117.0551691,0.4242384699);(119.0708192,0.4530621562);(129.0551691,1.833387526);(131.0708192,0.3000110304);(137.023869,0.3449459034);(145.0500838,0.3459335742);(147.0657338,5.16544706);(153.0187836,0.5914034793);(195.0293483,0.5721630628);(219.0293483,0.2865489219);(245.0449984,0.5690833241);(247.0606485,0.3399970786);(259.0242629,0.4249028511);(261.039913,0.4938596971);(271.0242629,1.759705804);(273.039913,12.64609055);(285.039913,16.1408495);(287.0555631,1.141626492);(301.0348276,1.821898239);(303.0504777,41.77143572);(343.0453923,0.5513160028);(345.0610424,0.3475292323);(347.0766924,0.2813563719);(413.0872571,0.4467989968);(419.0978218,0.3391068339);(419.0978218,0.6708136602);(431.0978218,2.397649449);(449.1083865,2.190113449)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(55.01838972,1.254604439);(57.03403978,1.650691818);(69.03403978,1.212600883);(85.0289544,1.855470777);(87.00821896,2.237585211);(87.04460446,2.503566228);(89.06025453,1.625411817);(109.0289544,8.509583905);(111.0446045,2.760816599);(123.0446045,3.569283535);(127.0395191,1.174682646);(129.0551691,1.899254013);(131.0708192,2.423487703);(133.0289544,1.289354764);(137.023869,8.041449481);(139.0395191,1.506919977);(147.0657338,2.090045857);(153.0187836,7.267120503);(155.0344337,0.9575658685);(193.0136983,0.9503438735);(195.0293483,1.49315769);(207.0293483,1.17425859);(219.0293483,1.120024448);(245.0449984,4.323683977);(247.0606485,1.864254903);(269.0449984,1.041693565);(271.0242629,1.060210104);(273.039913,4.053409098);(285.039913,18.18539498);(287.0555631,1.89086776);(303.0504777,9.013204985)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(56.99765427,1.186853183);(57.03403978,1.543406033);(59.01330434,0.5789731599);(73.0289544,2.512090148);(87.00821896,1.105300638);(87.04460446,2.623250721);(89.02386902,0.8206769566);(103.0395191,0.5436532283);(109.0289544,1.292049473);(117.0551691,1.469524314);(133.0500838,0.9286070663);(145.0500838,2.142384073);(147.008219,0.5867725647);(163.0606485,3.511073233);(283.0242629,3.829414557);(301.0348276,23.58312504);(309.0610424,1.538298658);(311.0766924,0.8896277635);(325.0348276,0.5203952499);(329.0297422,0.5155783666);(337.055957,0.6157903105);(339.0716071,0.6121288608);(343.0453923,1.675387326);(359.0403069,1.914261804);(361.055957,1.027488605);(373.055957,0.7292658355);(389.0508716,0.6964673822);(391.0665217,0.4271213296);(417.0821717,0.5023910692);(429.0821717,5.270178551);(447.0927364,34.8084645)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.332290301);(57.03403978,0.6951145702);(59.01330434,1.743556248);(75.00821896,0.5864243207);(87.00821896,1.466791608);(87.04460446,0.7155702784);(89.02386902,2.982208653);(91.03951908,0.5911216487);(109.0289544,1.540838995);(125.023869,0.6459037693);(145.0500838,6.941297892);(151.0031336,1.347183108);(163.0606485,5.888148192);(193.0136983,0.7446548358);(245.0449984,1.66555917);(259.0242629,2.890567038);(283.0242629,11.08605389);(285.039913,2.024577653);(299.0191776,1.112581825);(301.0348276,37.56540352);(313.0348276,1.532574446);(327.0504777,0.5908258851);(339.0716071,0.6655298069);(343.0453923,1.245013687);(373.055957,0.7527844269);(387.0716071,0.7473897733);(405.0821717,0.7346862985);(429.0821717,1.291702076);(429.0821717,3.3367156);(431.0614363,0.6018374394);(447.0927364,4.935093046)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.696036442);(43.01838972,3.624306831);(55.01838972,2.124881291);(56.99765427,1.664301779);(57.03403978,3.189783055);(59.01330434,3.4636881);(71.01330434,0.9911199806);(73.0289544,4.260789592);(107.0133043,1.360075864);(109.0289544,6.705169321);(125.023869,2.630669532);(135.008219,8.472244318);(137.023869,2.245346763);(145.0500838,2.423904612);(147.0293483,1.418842296);(149.023869,2.300374691);(151.0031336,3.726600568);(163.0606485,1.954443303);(193.0136983,1.960005247);(203.0344337,1.293363343);(217.0136983,1.140569769);(229.0136983,1.719387014);(245.0449984,2.928961039);(257.0086129,1.345182146);(259.0242629,0.9831234056);(259.0242629,4.56659239);(271.0242629,4.500613322);(271.0242629,1.16809773);(283.0242629,6.570887724);(299.0191776,2.857724225);(301.0348276,14.71291431)

Food Sources

NameGroup
American cranberryFruit, Berries PublicationsShow
AppleFruit, Pomes PublicationsShow
Apple juiceBeverages, Non-alcoholic PublicationsShow
Black teaTeas and herbal teas PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Rooibos teaBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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