PhytoHub: Showing entry for Quercetin 3'-O-sulfate

Quercetin 3'-O-sulfate

Identification

PhytoHub ID

PHUB001316

Name

Quercetin 3'-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-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

InChI Key

OSCLBBUATYLBQA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

SMILES

OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.16e-01 g/l
LogS (ALOGPS): -2.87
LogP (ALOGPS): 0.65
Hydrogen Acceptors: 9
Hydrogen Donors: 5
Rotatable Bond Count: 3
Polar Surface Area: 170.82
Refractivity: 86.85399999999998
Polarizability: 33.72629775926198
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -4.099795737806822
pKa (strongest acidic): -2.633347173143474
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 21676162
KNApSAcK: C00004958
Phenol-Explorer: 820
FooDB (Compounds): FDB029941
PeakForestCompound: 000809

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
Quercetin 3,4'-O-diglucoside	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Quercetin 4'-O-glucoside	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Onion flavonols	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", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Phenylsulfates", "Polyols", "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-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-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", "Polyol", "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 GC-MS	GC-MS	Positive	Not Available	View Spectrum	(80.96408832,0.904930046);(121.0284026,0.8265018754);(136.0154921,3.643461572);(137.0233167,2.401088463);(138.0311413,2.224143793);(139.0389659,0.7565800896);(152.0104062,1.020336195);(153.0182308,0.8005713385);(164.0104062,0.9467850439);(165.0182308,2.169027265);(166.0260554,1.711432694);(167.03388,0.7734879285);(168.0417046,0.7578635115);(200.9852149,0.9707608634);(216.980129,0.8256670582);(229.9879536,0.8342592271);(273.0393574,1.592129602);(300.0264469,1.2459852);(301.0342715,1.20399057);(302.0420961,3.724889806);(311.993431,0.904705102);(326.0090802,1.382601757);(337.9726959,1.220207296);(339.9883451,0.8790120641);(350.9805205,0.9241144714);(351.9883451,2.822104443);(352.9961697,3.913186285);(354.0039943,4.325966775);(363.9883451,2.172985706);(364.9961697,2.510861273);(381.9989084,2.021369341)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.024502595);(265.0710659,2.170595444);(280.0945397,1.550066281);(281.1023643,3.641759879);(282.1042326,0.9143172327);(289.0196528,4.322420406);(290.0217746,0.7549809166);(359.0435274,2.525860425);(367.121153,2.613871592);(368.122838,0.8797134872);(374.0670012,0.7987598918);(375.0748258,2.42830887);(382.1446268,1.019500309);(575.1767175,2.781673302);(576.1785836,1.396550683);(577.1770909,0.745501176);(589.1923667,1.353682942);(590.2001913,1.268575921);(596.1018306,0.7271680141);(597.1096552,2.935994079);(598.1116634,1.283468944);(598.1174798,3.204861167);(599.1094953,0.7507889812);(599.1194894,1.401484913);(599.1253044,1.448875246);(600.1173221,0.8197535413);(642.1620895,0.9696848777);(654.1257052,0.793528433);(655.1335298,5.576985872);(656.1353628,2.850241081);(657.1333696,1.801201973)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(80.96408832,0.904930046);(121.0284026,0.8265018754);(136.0154921,3.643461572);(137.0233167,2.401088463);(138.0311413,2.224143793);(139.0389659,0.7565800896);(152.0104062,1.020336195);(153.0182308,0.8005713385);(164.0104062,0.9467850439);(165.0182308,2.169027265);(166.0260554,1.711432694);(167.03388,0.7734879285);(168.0417046,0.7578635115);(200.9852149,0.9707608634);(216.980129,0.8256670582);(229.9879536,0.8342592271);(273.0393574,1.592129602);(300.0264469,1.2459852);(301.0342715,1.20399057);(302.0420961,3.724889806);(311.993431,0.904705102);(326.0090802,1.382601757);(337.9726959,1.220207296);(339.9883451,0.8790120641);(350.9805205,0.9241144714);(351.9883451,2.822104443);(352.9961697,3.913186285);(354.0039943,4.325966775);(363.9883451,2.172985706);(364.9961697,2.510861273);(381.9989084,2.021369341)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.2128412901);(57.03403978,0.0927412378);(80.96463989,1.396111963);(82.98028996,0.1174460343);(98.97520458,0.8055634482);(137.023869,0.0847823388);(153.0187836,0.3557810581);(207.0293483,0.2238677771);(219.0293483,0.2665374468);(245.0449984,0.0834510107);(246.9912486,0.1952093148);(257.0086129,0.1071771961);(259.0242629,0.1928547288);(261.039913,0.1324225186);(285.039913,3.658412894);(301.0348276,0.1006679172);(303.0504777,1.005351798);(326.9810778,0.2343841883);(328.9967279,0.3367809172);(334.9861632,0.1109693152);(340.9967279,0.136864331);(346.9861632,0.0949829866);(350.9810778,0.5791857532);(352.9967279,1.265658989);(352.9967279,0.4430462414);(354.9759924,0.2307085272);(364.9967279,13.4417411);(364.9967279,8.915681765);(366.9759924,0.2013162784);(366.9759924,0.201326219);(383.0072926,64.77613341)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96463989,5.514331596);(82.98028996,0.2605541223);(98.97520458,0.6625887982);(109.0289544,1.179171797);(137.023869,0.5800833631);(153.0187836,1.060272629);(167.0344337,0.3724687697);(219.0293483,0.2929705278);(231.0293483,0.2584717901);(245.0449984,0.3007479727);(255.0293483,0.3567750584);(267.0293483,0.2879914716);(271.0242629,0.6290886555);(273.039913,3.542416714);(285.039913,15.96020955);(301.0348276,2.528803308);(303.0504777,18.96951904);(310.9861632,0.3390676376);(328.9967279,0.2508426375);(334.9861632,2.153747335);(334.9861632,0.3041899736);(338.9810778,0.3337987112);(340.9967279,0.3102952953);(340.9967279,0.4044879869);(346.9861632,0.7521765375);(350.9810778,0.7543917298);(352.9967279,1.316875268);(352.9967279,0.7091916053);(364.9967279,21.20312422);(364.9967279,4.973160131);(383.0072926,13.43818577)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,2.588454466);(55.01838972,2.830201583);(67.01838972,1.965077134);(68.99765427,2.347255797);(69.03403978,3.265139373);(80.96463989,5.418357567);(85.0289544,2.295159828);(95.01330434,1.674703684);(98.97520458,2.456094427);(109.0289544,1.651209014);(137.023869,9.182975171);(153.0187836,15.22289615);(186.9701192,2.581467862);(216.9806839,4.690981543);(227.0344337,2.502733212);(231.0293483,3.366487877);(243.0293483,1.375183492);(245.0449984,2.22527077);(255.0293483,2.739222361);(257.0086129,1.665506733);(267.0293483,1.784221371);(285.039913,6.5480322);(297.0068986,1.479534211);(298.9861632,1.323147554);(310.9861632,1.702166583);(322.9861632,1.465725972);(334.9861632,1.750352399);(334.9861632,3.414340194);(338.9810778,1.331904528);(364.9967279,1.742098559);(364.9967279,5.41409838)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.0682238993);(41.00273965,0.0770278065);(53.00273965,0.0570104095);(55.01838972,0.0585217262);(80.96463989,1.054522156);(96.95955451,1.398046149);(107.0133043,0.079680092);(135.008219,0.523777639);(147.008219,0.1202007048);(151.0031336,1.318864548);(153.0187836,0.2336773338);(165.0187836,0.430456398);(210.9701192,0.0716435147);(214.9650338,0.8840588794);(226.9650338,0.0644403248);(228.9806839,0.9814278984);(243.0293483,0.1018644535);(244.9755985,0.6519814564);(259.0242629,0.1772287964);(283.0242629,0.8998091785);(299.0191776,0.3450207145);(301.0348276,5.218699598);(310.9861632,0.2203237612);(325.0018132,1.451497047);(336.9654277,0.0508327669);(338.9810778,0.2828787558);(350.9810778,0.1544994149);(352.9603424,0.0560111805);(354.9759924,0.2063332589);(362.9810778,4.718595056);(380.9916425,78.04284508)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.4824783281);(41.00273965,0.3404016435);(55.01838972,0.3020316865);(80.96463989,1.593774507);(96.95955451,2.792769537);(107.0133043,0.6399714207);(135.008219,0.8990099112);(147.008219,0.4446256419);(149.023869,0.826781545);(151.0031336,3.058680428);(165.0187836,0.7222991734);(193.0136983,0.5130110709);(205.0136983,0.2349451685);(217.0136983,0.38441734);(228.9806839,0.847802735);(243.0293483,2.150349244);(245.0449984,0.3597255289);(254.9929628,0.5044020353);(257.0086129,1.894291919);(259.0242629,3.7569842);(259.0242629,0.4928784302);(271.0242629,0.4352473878);(283.0242629,8.666162051);(285.0035275,0.2732171748);(299.0191776,5.064560021);(301.0348276,37.84533337);(310.9861632,0.3958006382);(325.0018132,1.208435898);(338.9810778,0.9233489275);(362.9810778,3.030079875);(380.9916425,18.91618317)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.00273965,0.9667624537);(67.01838972,0.8539805832);(80.96463989,11.1690427);(83.01330434,2.485719034);(92.99765427,0.7445665434);(96.95955451,2.572761989);(107.0133043,2.594672904);(109.0289544,6.714647617);(135.008219,8.078059138);(137.023869,1.859837838);(147.008219,1.571845412);(149.023869,5.076059012);(151.0031336,4.230702988);(153.0187836,1.337560266);(165.0187836,3.198837849);(193.0136983,2.690830888);(217.0136983,1.992629052);(226.9650338,0.7418083463);(229.0136983,1.112341769);(231.0293483,2.63617903);(243.0293483,1.030914859);(245.0086129,0.7892515684);(245.0449984,1.781978602);(257.0086129,2.327178877);(259.0242629,9.625075241);(271.0242629,2.269337212);(283.0242629,7.013331104);(299.0191776,1.360090524);(301.0348276,7.983288799);(310.9861632,0.7523522238);(362.9810778,2.438355574)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(383.00674,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(153.01823,3.0);(229.04953,3.0);(352.99617,3.0);(383.00674,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(68.9971,32.0);(85.0284,7.0);(121.0284,23.0);(139.03897,26.0);(139.03897,26.0);(153.01823,100.0);(167.03388,25.0);(203.00087,6.0);(352.99617,20.0);(383.00674,52.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(151.00367,5.0);(178.99859,3.0);(380.99218,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.01384,5.0);(151.00367,39.0);(178.99859,24.0);(200.98631,7.0);(255.02989,17.0);(352.99727,4.0);(380.99218,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.00328,71.0);(107.01384,39.0);(133.02949,57.0);(137.02441,79.0);(143.05023,54.0);(151.00367,100.0);(171.04514,61.0);(178.99859,18.0);(188.98631,57.0);(255.02989,68.0);(306.99179,50.0);(350.98162,39.0);(380.99218,50.0)

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 3,4'-O-diglucoside	Onion	Vegetables, Onion-family	Publications	Show
Quercetin 4'-O-glucoside	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
Quercetin 3,4'-O-diglucoside	red onion	Vegetables, Onion-family	Publications	Show
Quercetin 4'-O-glucoside	red onion	Vegetables, Onion-family	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 3'-O-sulfate	human	plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₀O₁₀S	381.999467696	Publications
Quercetin 3,4'-O-diglucoside	Quercetin 3'-O-sulfate	human	plasma	host-gut microbiota co-metabolite	Not Available	Not Available	Not Available	C₁₅H₁₀O₁₀S	381.999467696	Publications
Quercetin 4'-O-glucoside	Quercetin 3'-O-sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₁₅H₁₀O₁₀S	381.999467696	Publications
Onion flavonols	Quercetin 3'-O-sulfate	human	plasma	unknown	<1h	0.5-2µmol/L	<1%	C₁₅H₁₀O₁₀S	381.999467696	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Quercetin 3'-O-sulfate

Identification

Structure for Quercetin 3'-O-sulfate

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Classyfire Taxonomy

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism