metabolite

Showing entry for Luteolin-3'-O-Sulfate

Identification

PhytoHub ID
PHUB002987
Name
Luteolin-3'-O-Sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
366.3
Monoisotopic Mass
366.004553076
Chemical Formula
C15H10O9S
IUPAC Name
Not Available
InChI Key
PEQKOWDFKUBMQH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)
SMILES
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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(73.04679982,5.987927076);(115.0573631,1.511001708);(205.0679264,0.8998394447);(237.0761518,1.387354795);(253.1074502,0.8921501307);(265.0710659,1.421104903);(271.0090895,0.9061239912);(280.0945397,1.259367852);(281.1023643,1.380454159);(286.0325633,0.9738391545);(287.0403879,2.809536909);(297.0972784,1.009932228);(303.035302,1.425489937);(313.0196528,1.724723118);(466.0568294,0.8167960219);(468.0724786,1.043760326);(487.1422796,2.172073595);(488.1442902,0.904153987);(495.0595681,1.166996295);(501.1579288,1.158130831);(502.1657534,1.696271163);(509.0752173,3.029124244);(510.0774314,1.064308814);(510.0830419,3.493030052);(511.0852578,1.227830136);(511.0908665,1.489837439);(539.1041778,1.773440928);(554.1276516,1.107610915);(567.0990919,4.894718178);(568.1010597,2.081629854);(569.0987822,1.216937676)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(80.96408832,1.300537955);(110.0362272,0.7069825768);(133.0284026,0.7751697708);(136.0154921,4.445617723);(137.0233167,1.666933434);(150.0311413,2.213781755);(152.0104062,0.7579993286);(152.0467905,0.7703264166);(153.0182308,0.9937072874);(187.9773903,0.817189212);(200.0104062,0.7821874375);(202.0260554,0.7659978591);(212.9852149,0.8580656385);(213.9930395,1.422824758);(215.0008641,1.45451275);(257.0444433,2.521224694);(258.0522679,0.8511782458);(270.0522679,0.9048153451);(284.0315328,1.79440112);(285.0393574,2.09463941);(286.047182,4.912515727);(287.0505743,0.84327457);(295.9985169,1.30285957);(321.9777818,1.480294949);(323.993431,2.196783675);(325.0012556,1.484766727);(337.0012556,0.9668415109);(338.0090802,3.642409087);(347.993431,2.780474418);(349.0012556,3.615892816);(366.0039943,3.789492916)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(80.96408832,1.300537955);(110.0362272,0.7069825768);(133.0284026,0.7751697708);(136.0154921,4.445617723);(137.0233167,1.666933434);(150.0311413,2.213781755);(152.0104062,0.7579993286);(152.0467905,0.7703264166);(153.0182308,0.9937072874);(187.9773903,0.817189212);(200.0104062,0.7821874375);(202.0260554,0.7659978591);(212.9852149,0.8580656385);(213.9930395,1.422824758);(215.0008641,1.45451275);(257.0444433,2.521224694);(258.0522679,0.8511782458);(270.0522679,0.9048153451);(284.0315328,1.79440112);(285.0393574,2.09463941);(286.047182,4.912515727);(287.0505743,0.84327457);(295.9985169,1.30285957);(321.9777818,1.480294949);(323.993431,2.196783675);(325.0012556,1.484766727);(337.0012556,0.9668415109);(338.0090802,3.642409087);(347.993431,2.780474418);(349.0012556,3.615892816);(366.0039943,3.789492916)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(80.96408832,1.300537955);(110.0362272,0.7069825768);(133.0284026,0.7751697708);(136.0154921,4.445617723);(137.0233167,1.666933434);(150.0311413,2.213781755);(152.0104062,0.7579993286);(152.0467905,0.7703264166);(153.0182308,0.9937072874);(187.9773903,0.817189212);(200.0104062,0.7821874375);(202.0260554,0.7659978591);(212.9852149,0.8580656385);(213.9930395,1.422824758);(215.0008641,1.45451275);(257.0444433,2.521224694);(258.0522679,0.8511782458);(270.0522679,0.9048153451);(284.0315328,1.79440112);(285.0393574,2.09463941);(286.047182,4.912515727);(287.0505743,0.84327457);(295.9985169,1.30285957);(321.9777818,1.480294949);(323.993431,2.196783675);(325.0012556,1.484766727);(337.0012556,0.9668415109);(338.0090802,3.642409087);(347.993431,2.780474418);(349.0012556,3.615892816);(366.0039943,3.789492916)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(188.9852207,1.643436447);(257.0444498,1.380986209);(337.0012647,1.04103468);(339.0169147,2.712763886);(349.0012647,24.09165419);(367.0118294,56.92580123)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96409131,4.106882712);(110.974656,1.520191493);(257.0444498,3.149448699);(259.0600999,3.001880841);(269.0444498,4.557783317);(285.0393644,2.673577169);(287.0550145,16.21355678);(318.9907,2.095431269);(321.00635,5.465979891);(339.0169147,2.830833125);(349.0012647,23.57804653);(367.0118294,11.82287936)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(49.00727645,2.195461242);(51.02292652,1.718516783);(55.01784114,1.073440101);(77.00219107,1.876826462);(79.01784114,2.936110339);(103.0178411,0.879552122);(110.974656,1.000557588);(137.0233204,2.476131739);(153.0182351,3.057843598);(158.974656,1.898992305);(160.9903061,1.013094231);(179.0338851,1.015577756);(188.9852207,1.034015485);(191.0338851,0.9813592642);(201.0182351,3.455619103);(203.0338851,0.8668156276);(211.0389705,4.147945194);(212.9852207,1.739371577);(213.0546206,3.698688279);(215.0338851,1.423064118);(227.0338851,9.030459172);(229.0495352,3.0393391);(239.0338851,3.98225743);(241.0495352,1.74387884);(257.0444498,1.079380142);(318.9907,1.329245443);(321.00635,2.584791357);(325.0012647,1.340055382);(339.0169147,1.055754277);(349.0012647,2.801651195);(350.9805292,0.9399527246)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(80.96518847,1.14819965);(151.0036822,0.6136640886);(255.0298969,0.4432657032);(269.045547,0.5649445759);(285.0404616,5.958709765);(364.9972764,88.04749401)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(227.0349823,2.766089098);(243.0298969,4.094483204);(267.0298969,5.377414509);(269.045547,2.266232625);(283.0248115,5.396104819);(285.0404616,41.66034593);(364.9972764,20.39014219)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(80.96518847,11.71197187);(83.01385292,2.179655502);(107.0138529,1.966327863);(109.029503,5.645392477);(125.0244176,2.127500925);(133.029503,2.994518742);(135.0087675,3.512427725);(151.0036822,4.947411422);(215.0349823,3.962537379);(227.0349823,2.019248021);(241.0142468,2.150478928);(243.0298969,9.709760999);(255.0298969,2.057352609);(257.045547,6.603832275);(267.0298969,7.966218869);(283.0248115,1.8779635);(285.0404616,9.402700198)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(367.01182,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(367.01182,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(153.01823,100.0);(155.03388,21.0);(215.00087,45.0);(218.99578,14.0);(241.04953,15.0);(293.01143,23.0);(367.01182,85.0)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(364.99727,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(321.00744,4.0);(364.99727,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(107.01384,30.0);(151.00367,56.0);(254.99687,100.0);(281.01252,22.0);(290.99687,8.0);(297.00744,6.0);(321.00744,13.0);(364.99727,38.0)

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'-O-Sulfatehumanplasmahost metabolism3h-5h0.5-2µmol/LNo dataC15H10O9S366.004553076 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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