metabolite

Showing entry for Pterostilbene sulfate

Identification

PhytoHub ID
PHUB001515
Name
Pterostilbene sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
336.36
Monoisotopic Mass
336.066759409
Chemical Formula
C16H16O6S
IUPAC Name
{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
InChI Key
FWVGGISSXZLGHW-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C16H16O6S/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)22-23(17,18)19/h3-11H,1-2H3,(H,17,18,19)/b4-3+
SMILES
[H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e-02 g/l
LogS (ALOGPS)
-4.51
LogP (ALOGPS)
0.94
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
82.06
Refractivity
86.4119
Polarizability
34.100883997435616
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.539344739117273
pKa (strongest acidic)
-2.113380330982079
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Stilbene metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(80.96408832,1.269226716);(150.0675256,1.492884738);(151.0753502,1.68185746);(157.0647869,0.8690307397);(185.9981254,1.438645779);(187.00595,1.620741989);(201.0909994,0.9828515653);(225.0909994,1.775433949);(226.098824,0.8986684251);(227.1066486,3.362365034);(237.0215992,0.8459475982);(237.0909994,0.8711370623);(238.098824,0.73439113);(239.1066486,0.814063271);(240.1144732,0.9968408836);(252.0780889,1.193147972);(253.0859135,2.150767044);(254.0937381,1.460711899);(255.1015627,3.411948605);(256.1093873,5.600283008);(257.1127864,1.022767013);(278.0243379,0.6384002327);(304.0399871,0.64836336);(305.0478117,0.6953711624);(306.0556363,1.082481762);(319.0634609,1.182400448);(320.0349012,1.238109947);(321.0427258,3.226490778);(335.058375,4.445728424);(336.0616113,0.8513369888);(336.0661996,2.867585981)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(80.96408832,1.269226716);(150.0675256,1.492884738);(151.0753502,1.68185746);(157.0647869,0.8690307397);(185.9981254,1.438645779);(187.00595,1.620741989);(201.0909994,0.9828515653);(225.0909994,1.775433949);(226.098824,0.8986684251);(227.1066486,3.362365034);(237.0215992,0.8459475982);(237.0909994,0.8711370623);(238.098824,0.73439113);(239.1066486,0.814063271);(240.1144732,0.9968408836);(252.0780889,1.193147972);(253.0859135,2.150767044);(254.0937381,1.460711899);(255.1015627,3.411948605);(256.1093873,5.600283008);(257.1127864,1.022767013);(278.0243379,0.6384002327);(304.0399871,0.64836336);(305.0478117,0.6953711624);(306.0556363,1.082481762);(319.0634609,1.182400448);(320.0349012,1.238109947);(321.0427258,3.226490778);(335.058375,4.445728424);(336.0616113,0.8513369888);(336.0661996,2.867585981)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(151.075356,3.453144841);(163.075356,1.633800208);(187.0059561,3.34513514);(227.1066561,2.10925933);(237.0910061,2.633675648);(239.1066561,5.459079221);(305.0478209,3.018416989);(319.063471,9.104671773);(337.0740357,49.88840104)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96409131,3.695337819);(105.0334912,2.681949643);(107.0491413,1.381723813);(119.0491413,1.058694574);(137.0597059,2.502914727);(151.075356,4.983511246);(161.0597059,1.317232443);(163.075356,3.659036728);(172.9903061,1.670079718);(180.9953914,1.057270202);(187.0059561,2.79682692);(199.0059561,1.306252985);(225.0910061,1.473883288);(237.0910061,1.2447034);(239.1066561,12.02177126);(241.0859207,1.482786978);(253.0859207,1.248968348);(255.1015708,1.678308085);(257.1172208,11.86223806);(305.0478209,1.166543769);(319.063471,10.99718681);(321.0427356,1.171329386);(337.0740357,7.899539495)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(63.02292652,5.939676974);(65.03857658,1.597817932);(75.02292652,2.835627989);(77.03857658,6.895756594);(87.02292652,2.314790715);(89.03857658,1.576276007);(95.04914126,2.044418114);(101.0385766,2.09968729);(107.0491413,1.43478228);(121.0647913,1.60121569);(131.0491413,1.257403074);(133.0647913,1.480747076);(137.0597059,4.147143307);(151.075356,4.257479338);(161.0597059,1.91551143);(163.075356,1.679772231);(171.0804414,1.151497307);(183.0804414,1.366217279);(193.0647913,1.587234471);(195.0804414,2.332773759);(197.0960915,1.981875883);(207.0804414,1.460290079);(209.0960915,2.351311179);(211.075356,1.748546182);(223.0059561,2.275839738);(223.075356,1.354598945);(225.0910061,2.342654416);(237.0910061,1.152231276);(239.1066561,1.329928288);(249.0216062,1.27221143);(279.0321709,1.153483112)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(96.96010309,1.406283192);(237.0921032,1.417164024);(239.1077533,1.350619628);(255.1026679,5.202629433);(317.0489181,2.712562971);(335.0594828,79.51718356)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(199.0764532,3.684851911);(223.0764532,5.671884778);(225.0921032,3.826132233);(237.0921032,1.880979245);(239.0713678,13.79321474);(253.0870179,3.633335827);(255.1026679,25.70212024);(277.017618,3.285006939);(319.0281827,3.214875316);(335.0594828,16.86836721)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(55.0189383,3.322520624);(64.97027385,2.503397081);(80.96518847,12.4562626);(82.98083854,1.777568416);(197.0608031,3.824365377);(199.0764532,5.296713554);(223.0764532,7.405584687);(225.0921032,3.949370199);(239.0713678,29.57631342);(253.0870179,1.34224634);(255.1026679,5.881186991);(289.017618,1.870195697);(319.0281827,1.550779367)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(247.00705,6.84);(249.0227,6.2);(277.01762,5.58);(277.01762,5.58);(277.01762,5.58);(279.03327,5.4);(279.03327,5.4);(279.03327,5.4);(279.03327,5.4);(289.01762,15.47);(303.03327,35.09);(303.03327,35.09);(305.01253,5.49);(305.04892,6.1);(319.02818,28.2);(319.02818,28.2);(319.02818,28.2);(319.02818,28.2);(319.02818,28.2);(319.02818,28.2);(333.04383,18.68);(333.04383,18.68);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0);(335.05948,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(80.96519,96.04);(96.9601,100.0);(147.04515,24.86);(172.9914,26.02);(185.0608,24.26);(185.0608,24.26);(209.0608,48.93);(223.00705,79.44);(223.00705,79.44);(223.00705,79.44);(223.07645,22.61);(223.07645,22.61);(223.07645,22.61);(225.0227,23.98);(239.07137,82.35);(249.0227,23.63);(289.01762,93.31);(290.99688,28.06);(291.03327,46.85);(293.01253,22.09);(319.02818,52.01);(319.02818,52.01);(319.02818,52.01);(319.02818,52.01);(319.02818,52.01);(319.02818,52.01)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(305.04782,7.21);(305.04782,7.21);(305.04782,7.21);(305.04782,7.21);(319.06347,7.17);(319.06347,7.17);(319.06347,7.17);(319.06347,7.17);(337.07404,100.0);(337.07404,100.0);(337.07404,100.0);(337.07404,100.0);(337.07404,100.0);(337.07404,100.0);(337.07404,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(98.97466,7.87);(119.04914,8.51);(151.07536,9.16);(151.07536,9.16);(225.09101,41.34);(225.09101,41.34);(225.09101,41.34);(225.09101,41.34);(225.09101,41.34);(227.10666,8.05);(227.10666,8.05);(227.10666,8.05);(227.10666,8.05);(239.10666,7.96);(239.10666,7.96);(239.10666,7.96);(239.10666,7.96);(239.10666,7.96);(239.10666,7.96);(239.10666,7.96);(241.08592,8.42);(255.10157,52.74);(255.10157,52.74);(255.10157,52.74);(255.10157,52.74);(257.11722,16.53);(257.11722,16.53);(257.11722,16.53);(257.11722,16.53);(257.11722,16.53);(287.03726,18.91);(291.06856,20.63);(293.04782,10.13);(305.04782,32.81);(305.04782,32.81);(305.04782,32.81);(305.04782,32.81);(309.07912,15.75);(319.06347,100.0);(319.06347,100.0);(319.06347,100.0);(319.06347,100.0);(335.05839,20.02);(335.05839,20.02);(337.07404,88.77);(337.07404,88.77);(337.07404,88.77);(337.07404,88.77);(337.07404,88.77);(337.07404,88.77);(337.07404,88.77)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(64.96918,14.67);(65.03858,48.87);(65.03858,48.87);(91.05423,27.91);(91.05423,27.91);(101.03858,63.59);(103.05423,38.29);(107.04914,14.47);(123.08044,21.83);(175.07536,17.75);(175.07536,17.75);(181.06479,20.2);(181.06479,20.2);(185.05971,24.31);(187.07536,59.14);(189.09101,29.03);(193.06479,19.98);(195.08044,24.72);(199.07536,100.0);(201.09101,53.16);(201.09101,53.16);(201.09101,53.16);(207.08044,60.75);(209.09609,93.01);(211.07536,39.53);(211.07536,39.53);(211.07536,39.53);(211.11174,15.82);(213.09101,20.79);(213.09101,20.79);(223.07536,46.94);(223.07536,46.94);(223.07536,46.94);(223.07536,46.94);(225.09101,33.5);(225.09101,33.5);(225.09101,33.5);(225.09101,33.5);(225.09101,33.5);(227.10666,23.75);(227.10666,23.75);(227.10666,23.75);(227.10666,23.75);(237.09101,86.33);(237.09101,86.33);(237.09101,86.33);(237.09101,86.33);(239.10666,29.4);(239.10666,29.4);(239.10666,29.4);(239.10666,29.4);(239.10666,29.4);(239.10666,29.4);(239.10666,29.4);(241.12231,18.79);(241.12231,18.79);(241.12231,18.79);(241.12231,18.79);(241.12231,18.79);(255.10157,21.07);(255.10157,21.07);(255.10157,21.07);(255.10157,21.07);(277.01652,14.25);(277.01652,14.25);(283.06347,13.81);(283.06347,13.81)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
PterostilbeneBlueberryFruit, Berries PublicationsShow
PterostilbeneCoffeeCoffee and coffee products PublicationsShow
PterostilbeneDeerberryFruit, Berries PublicationsShow
PterostilbeneGrape juiceBeverages, Non-alcoholic PublicationsShow
PterostilbeneGrape wineBeverages, Alcoholic PublicationsShow
PterostilbeneGreen teaTeas and herbal teas PublicationsShow
PterostilbeneRed champagneBeverages, Alcoholic PublicationsShow
PterostilbeneRed wineBeverages, Alcoholic PublicationsShow
PterostilbeneWhite champagneBeverages, Alcoholic PublicationsShow
PterostilbeneWhite wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pterostilbene Pterostilbene sulfatemouse ratplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O6S336.066759409 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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