metabolite

Showing entry for Luteolin-3-glucuronide

Identification

PhytoHub ID
PHUB002983
Name
Luteolin-3-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
462.363
Monoisotopic Mass
462.07982602
Chemical Formula
C21H18O12
IUPAC Name
6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
JDOFZOKGCYYUER-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)
SMILES
OC1C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
203.43999999999997
Refractivity
106.90659999999998
Polarizability
42.765827706140456
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279771688566
pKa (strongest acidic)
2.960277024101365
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Flavones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
LuteolinPolyphenolsFlavonoidsFlavonesShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.6584132837);(44.99710422,1.035909783);(73.04679982,1.797277396);(89.04171392,1.17562777);(103.0025816,1.095885023);(131.0522772,1.14059221);(132.0601018,0.7150961171);(189.0761518,1.085810511);(203.091801,2.742285804);(204.0996256,0.9777697678);(205.0526687,0.8350707786);(206.0604933,0.7210914821);(233.1023643,0.8108368522);(234.1101889,1.048551018);(321.118405,1.405723751);(343.063232,0.6340771151);(471.1289683,1.359049327);(472.1367929,1.024078009);(487.1238824,0.817913694);(488.131707,0.7530671808);(573.1790554,0.8228831515);(574.18688,0.8026615268);(589.1555723,1.188935716);(589.1739695,0.6869475762);(590.1817941,1.026584541);(605.1504864,0.8335521489);(606.158311,0.837403986);(633.200182,0.8421768128);(663.174361,6.27737287);(664.1765779,3.056303163);(665.1756302,1.495183305)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(29.00219012,0.8998240966);(44.99710422,2.435192109);(56.99710422,0.839654377);(58.00492882,1.392326201);(59.01275342,7.93106463);(60.02057802,1.954702068);(61.02840262,0.8304360377);(87.00766752,1.1805483);(88.01549212,0.9729381226);(89.02331672,2.847688248);(90.03114132,1.397090274);(117.0182308,1.499734842);(134.0209695,1.265522445);(285.0393574,0.9127112085);(286.047182,2.399292733);(313.0342715,0.785699227);(314.0420961,0.9862005064);(327.0499207,1.48521006);(328.0577453,1.357484172);(342.0370102,1.071822866);(343.0448348,1.508974601);(344.0526594,1.028017413);(356.0526594,0.9031641507);(358.0683086,1.023939811);(372.0475735,0.9786748656);(374.0632227,1.167693227);(387.0710473,0.8208970128);(417.0816106,1.257590172);(431.0608755,0.884659532);(444.0687001,2.327556235);(445.0765247,2.435294737)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(29.00219012,0.8998240966);(44.99710422,2.435192109);(56.99710422,0.839654377);(58.00492882,1.392326201);(59.01275342,7.93106463);(60.02057802,1.954702068);(61.02840262,0.8304360377);(87.00766752,1.1805483);(88.01549212,0.9729381226);(89.02331672,2.847688248);(90.03114132,1.397090274);(117.0182308,1.499734842);(134.0209695,1.265522445);(285.0393574,0.9127112085);(286.047182,2.399292733);(313.0342715,0.785699227);(314.0420961,0.9862005064);(327.0499207,1.48521006);(328.0577453,1.357484172);(342.0370102,1.071822866);(343.0448348,1.508974601);(344.0526594,1.028017413);(356.0526594,0.9031641507);(358.0683086,1.023939811);(372.0475735,0.9786748656);(374.0632227,1.167693227);(387.0710473,0.8208970128);(417.0816106,1.257590172);(431.0608755,0.884659532);(444.0687001,2.327556235);(445.0765247,2.435294737)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(177.0393644,2.215582302);(269.0444498,2.842470534);(287.0550145,31.74530606);(427.0659731,4.72886603);(445.0765378,23.54702694);(463.0871025,15.63494477)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(109.0284058,1.8371136);(159.0287997,2.266122885);(177.0393644,3.165974376);(255.0287997,1.461704271);(257.0444498,6.819771343);(259.0600999,6.68277993);(269.0444498,9.402640888);(285.0393644,1.513412778);(287.0550145,38.16555853);(417.0816232,1.706047569);(427.0659731,2.03471565);(445.0765378,4.182926563);(463.0871025,1.632826723)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219107,0.9823283155);(43.01784114,1.107295781);(59.01275576,0.7972281267);(68.99710569,0.7763525727);(87.00767038,1.542415229);(89.02332044,0.7919971201);(109.0284058,5.824520502);(111.0440559,0.8705221373);(117.0182351,1.209462956);(121.0284058,2.009756934);(131.0127558,0.9112838628);(131.0338851,0.9262619981);(133.0284058,0.9081468036);(135.0440559,2.217172872);(137.0233204,1.686539861);(153.0182351,2.100054592);(159.0287997,1.268492251);(161.0444498,1.77064871);(227.0338851,2.456146593);(229.0495352,1.822381921);(241.0131497,0.8341085339);(241.0495352,0.7998304166);(243.0287997,1.144972809);(245.0444498,1.431746138);(257.0444498,2.405105823);(259.0600999,2.033326967);(269.0444498,9.058876455);(271.0600999,2.010286664);(285.0393644,1.10194609);(287.0550145,10.73544119);(291.0863146,1.025061953)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(71.01385292,1.866856472);(87.00876754,1.058520128);(89.0244176,2.151001095);(103.0036822,1.340271359);(117.0193322,2.172832063);(147.0298969,1.776996531);(175.0248115,1.110098336);(267.0298969,1.084241677);(285.0404616,20.68994114);(327.0510263,1.345884701);(399.0721556,2.435493268);(415.0670703,3.245926067);(417.0827203,6.781182445);(443.0619849,8.423654028);(461.0725496,25.31047415)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00328823,1.526441834);(43.0189383,1.354234847);(59.01385292,2.06335752);(73.02950298,1.406024485);(87.00876754,1.584308808);(89.0244176,1.120844336);(103.0400677,1.847299081);(117.0193322,0.9567676433);(131.0349823,1.478052233);(147.0298969,1.028537646);(175.0248115,0.8255838887);(241.0142468,1.129807661);(243.0298969,2.13768743);(257.045547,2.240697917);(267.0298969,3.997153767);(269.045547,0.8230488669);(283.0248115,0.9174016176);(285.0404616,34.3640143);(327.0510263,1.024456067);(343.0459409,0.8890292887);(399.0721556,3.168039903);(415.0670703,1.942140666);(417.0827203,3.392201918);(433.0776349,1.386892831);(443.0619849,5.124642639);(461.0725496,3.035605346)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,1.521143739);(43.0189383,3.548665561);(59.01385292,3.313276014);(61.02950298,3.107073685);(71.01385292,0.966606676);(73.02950298,2.09097796);(87.00876754,0.7191319839);(103.0400677,0.7229311379);(107.0138529,0.9524094471);(109.029503,2.751744636);(125.0244176,1.133028776);(131.0349823,3.390522644);(133.029503,1.006611294);(135.0087675,2.168560943);(149.0244176,0.7227231669);(151.0036822,2.424990079);(201.0193322,1.411786444);(215.0349823,1.592537515);(227.0349823,1.154508367);(241.0142468,1.250797523);(243.0298969,5.264321884);(255.0298969,2.655890878);(257.045547,5.057692608);(267.0298969,5.376721449);(283.0248115,3.108492656);(285.0404616,23.05529325)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(461.07254,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(417.08271,4.0);(461.07254,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(107.01384,30.0);(151.00367,56.0);(351.07215,100.0);(377.0878,22.0);(387.07215,8.0);(393.08271,6.0);(417.08271,13.0);(461.07254,38.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(463.0871,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(463.0871,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(153.01823,100.0);(155.03388,21.0);(241.04953,15.0);(311.07614,45.0);(315.07105,14.0);(389.0867,23.0);(463.0871,85.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
LuteolinAngelicaHerbs and Spices PublicationsShow
LuteolinAppleFruit, Pomes PublicationsShow
LuteolinBroccoliVegetables, Cabbages PublicationsShow
LuteolinCommon oreganoHerbs and Spices PublicationsShow
LuteolinCommon sageHerbs and Spices PublicationsShow
LuteolinCommon thymeHerbs and Spices PublicationsShow
LuteolinGlobe artichokeVegetables, Other vegetables PublicationsShow
LuteolinKiwiFruit, Tropical fruits PublicationsShow
LuteolinOlive, blackFruit, Drupes PublicationsShow
LuteolinPeppermintHerbs and Spices PublicationsShow
LuteolinRadicchioVegetables, Leaf vegetables PublicationsShow
LuteolinStrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Luteolin Luteolin-3-glucuronidehumanplasmahost metabolism5h-8h20-50 nmol/LNo dataC21H18O12462.07982602 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back