PhytoHub: Showing entry for trans-Resveratrol-3,4′-disulfate

trans-Resveratrol-3,4′-disulfate

Identification

PhytoHub ID

PHUB001487

Name

trans-Resveratrol-3,4′-disulfate

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

388.36

Monoisotopic Mass

387.992274314

Chemical Formula

C₁₄H₁₂O₉S₂

IUPAC Name

{3-hydroxy-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

InChI Key

DHYDAGFKCXRMSL-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19,20)21)2-1-10-3-5-13(6-4-10)22-24(16,17)18/h1-9,15H,(H,16,17,18)(H,19,20,21)/b2-1+

SMILES

OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.74e-02 g/l
LogS (ALOGPS): -3.76
LogP (ALOGPS): -0.87
Hydrogen Acceptors: 7
Hydrogen Donors: 3
Rotatable Bond Count: 6
Polar Surface Area: 147.42999999999998
Refractivity: 87.43909999999997
Polarizability: 35.58952782902455
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -6.542670022098983
pKa (strongest acidic): -2.493510525686878
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Resveratrol (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical
Piceid (trans-)	Polyphenols	Stilbenes	Not Available	Show 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: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(80.96408832,1.004214034);(187.00595,1.021008408);(188.9852149,0.690346857);(189.9930395,0.6966180259);(201.9930395,0.8297103475);(203.0008641,0.8184064796);(225.0546151,1.24427301);(227.0702643,4.349297643);(228.073656,0.6936685734);(228.0780889,1.566339421);(253.0165133,0.8649538834);(277.0165133,0.8069836026);(278.0243379,1.029598103);(279.0321625,2.900894366);(288.0086887,0.8496117272);(289.0165133,1.542466745);(290.0243379,1.351770215);(291.0321625,1.656541807);(292.0399871,1.994237401);(304.0036028,1.919096485);(305.0114274,2.579538644);(306.019252,2.62713672);(307.0270766,5.895548568);(308.0302862,0.9934446041);(308.0349012,6.607521788);(309.0381136,1.114408763);(343.965501,0.7059344636);(369.9811502,1.009985757);(370.9889748,2.259099908);(372.9682397,1.049267976);(387.9917135,2.341789006)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.034846129);(73.04679982,7.486316473);(75.02606472,1.224852454);(80.96408832,0.6757607185);(225.0215992,1.185430886);(336.0482125,0.7385288091);(350.0638617,0.773399419);(351.0716863,1.12282976);(361.0560371,0.7997618412);(362.0638617,0.6742199447);(363.0716863,0.7473642467);(364.0795109,0.9151662218);(365.0509512,6.182246242);(366.0534251,1.4987609);(367.0500935,0.7247669759);(376.0431266,1.095239986);(377.0509512,1.974277765);(378.0587758,1.340847372);(379.0666004,5.485609212);(380.0691176,1.392926686);(380.074425,2.6395971);(381.0659,0.6584017934);(381.0769445,0.670652501);(386.9838889,1.65288871);(387.9917135,2.220210657);(388.9995381,0.8423550843);(443.9999389,0.7986840267);(445.0077635,4.555762659);(446.0101483,1.145535655);(447.0062599,0.7738340814);(460.0312373,0.8062134058)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(80.96408832,1.004214034);(187.00595,1.021008408);(188.9852149,0.690346857);(189.9930395,0.6966180259);(201.9930395,0.8297103475);(203.0008641,0.8184064796);(225.0546151,1.24427301);(227.0702643,4.349297643);(228.073656,0.6936685734);(228.0780889,1.566339421);(253.0165133,0.8649538834);(277.0165133,0.8069836026);(278.0243379,1.029598103);(279.0321625,2.900894366);(288.0086887,0.8496117272);(289.0165133,1.542466745);(290.0243379,1.351770215);(291.0321625,1.656541807);(292.0399871,1.994237401);(304.0036028,1.919096485);(305.0114274,2.579538644);(306.019252,2.62713672);(307.0270766,5.895548568);(308.0302862,0.9934446041);(308.0349012,6.607521788);(309.0381136,1.114408763);(343.965501,0.7059344636);(369.9811502,1.009985757);(370.9889748,2.259099908);(372.9682397,1.049267976);(387.9917135,2.341789006)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(80.96408832,1.004214034);(187.00595,1.021008408);(188.9852149,0.690346857);(189.9930395,0.6966180259);(201.9930395,0.8297103475);(203.0008641,0.8184064796);(225.0546151,1.24427301);(227.0702643,4.349297643);(228.073656,0.6936685734);(228.0780889,1.566339421);(253.0165133,0.8649538834);(277.0165133,0.8069836026);(278.0243379,1.029598103);(279.0321625,2.900894366);(288.0086887,0.8496117272);(289.0165133,1.542466745);(290.0243379,1.351770215);(291.0321625,1.656541807);(292.0399871,1.994237401);(304.0036028,1.919096485);(305.0114274,2.579538644);(306.019252,2.62713672);(307.0270766,5.895548568);(308.0302862,0.9934446041);(308.0349012,6.607521788);(309.0381136,1.114408763);(343.965501,0.7059344636);(369.9811502,1.009985757);(370.9889748,2.259099908);(372.9682397,1.049267976);(387.9917135,2.341789006)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(172.9903061,1.448485342);(187.0059561,2.90205328);(203.0008707,2.97561494);(279.0321709,2.181517762);(289.0165208,4.627164837);(291.0321709,9.519603938);(370.9889857,16.76777749);(388.9995504,40.79838048)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96409131,2.873271115);(172.9903061,1.705953593);(187.0059561,1.747566399);(188.9852207,1.344332651);(196.9903061,1.272244293);(199.0059561,1.245725108);(203.0008707,2.052202484);(211.075356,5.598215219);(215.0008707,1.14972931);(227.0702706,5.88877744);(229.0859207,2.423308597);(273.0216062,1.269949688);(275.0372563,1.112706407);(289.0165208,1.418058227);(291.0321709,22.56099806);(305.0114354,1.358755005);(307.0270855,1.170458069);(309.0427356,8.551458449);(352.978421,1.580852063);(370.9889857,9.912732119);(388.9995504,3.812351235)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02292652,1.434315067);(63.02292652,4.081106448);(65.03857658,1.307130979);(75.02292652,1.980493664);(77.03857658,5.079740794);(81.0334912,1.304250591);(87.02292652,1.64664916);(89.03857658,1.133809881);(101.0385766,1.763295563);(107.0491413,1.697809792);(117.0334912,1.631724753);(119.0491413,1.215411968);(127.0542266,2.088524302);(169.0647913,3.074116583);(172.9903061,1.426733867);(179.0491413,6.453155694);(181.0647913,2.416457175);(183.0804414,2.917287106);(188.9852207,2.954566332);(195.0804414,2.51670454);(203.0008707,2.659249523);(212.9852207,1.088418389);(220.9903061,1.716322481);(237.0216062,1.18932277);(261.0216062,2.800112248);(263.0372563,1.460678565);(265.0165208,1.049401482);(267.0321709,1.182056792);(279.0321709,1.08080949);(289.0165208,1.602887403);(291.0321709,1.870730808)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(96.96010309,1.348363781);(289.017618,3.532053992);(291.033268,2.484897615);(307.0281827,9.460992925);(368.9744328,5.029907173);(386.9849975,72.01060095)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(209.0608031,4.405378066);(211.0764532,2.267668552);(225.0557177,10.13621428);(227.0713678,5.082396466);(265.017618,2.337084344);(289.017618,9.420254452);(305.0125326,4.702653491);(307.0281827,33.45400054);(386.9849975,9.194165306)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(64.97027385,2.097015516);(80.96518847,18.92783952);(209.0608031,3.72603545);(211.0764532,2.152395691);(225.0557177,19.00764755);(227.0713678,11.56980136);(279.033268,2.902795027);(289.017618,13.12687468);(307.0281827,7.457078148)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(291.03217,22.5);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(309.04274,56.99);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0);(388.99955,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(211.07536,22.82);(211.07536,22.82);(225.05462,9.56);(227.07027,52.45);(229.08592,11.65);(275.03726,9.18);(275.03726,9.18);(275.03726,9.18);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(289.01652,14.23);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(291.03217,100.0);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(307.02709,14.26);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47);(309.04274,24.47)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(64.96918,20.39);(80.96409,18.37);(101.03858,16.07);(103.05423,9.36);(167.04914,40.17);(167.04914,40.17);(167.04914,40.17);(169.06479,28.2);(169.06479,28.2);(169.06479,28.2);(169.06479,28.2);(179.04914,39.57);(181.06479,25.02);(187.07536,44.11);(187.07536,44.11);(195.04406,33.49);(195.08044,33.13);(197.05971,28.2);(199.07536,25.07);(209.05971,13.92);(211.07536,100.0);(211.07536,100.0);(225.02161,11.17);(225.05462,10.09);(227.07027,45.92);(237.02161,21.01);(239.00087,21.99);(244.99031,15.88);(247.00596,10.45);(247.00596,10.45);(247.00596,10.45);(261.02161,11.96);(263.00087,29.01);(263.00087,29.01);(263.00087,29.01);(263.00087,29.01);(263.00087,29.01);(263.00087,29.01);(265.01652,14.42);(265.01652,14.42);(265.01652,14.42);(265.01652,14.42);(265.01652,14.42);(273.02161,15.01);(273.02161,15.01);(273.02161,15.01);(273.02161,15.01);(275.03726,11.25);(275.03726,11.25);(275.03726,11.25);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(289.01652,33.52);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(291.03217,59.74);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18);(307.02709,10.18)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(80.96519,6.38);(96.9601,7.52);(307.02818,6.31);(307.02818,6.31);(307.02818,6.31);(307.02818,6.31);(307.02818,6.31);(307.02818,6.31);(307.02818,6.31);(384.96935,4.5);(384.96935,4.5);(384.96935,4.5);(384.96935,4.5);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0);(386.985,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(80.96519,90.26);(96.9601,71.63);(120.9601,10.67);(148.95502,8.55);(223.00705,14.43);(239.00197,15.67);(239.00197,15.67);(251.00197,13.66);(263.00197,8.77);(263.00197,8.77);(263.00197,8.77);(263.00197,8.77);(275.00197,16.86);(275.00197,16.86);(305.01253,9.41);(305.01253,9.41);(305.01253,9.41);(384.96935,100.0);(384.96935,100.0);(384.96935,100.0);(384.96935,100.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Piceid (trans-)	Almond	Nuts	Publications	Show
Piceid (trans-)	Apple	Fruit, Pomes	Publications	Show
Resveratrol (trans-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Beer	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Bilberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Black tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Blueberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Camomile tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Ceylon tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Chocolate	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Piceid (trans-)	Cocoa liquor	Cocoa and cocoa products	Publications	Show
Resveratrol (trans-)	Coffee	Coffee and coffee products	Publications	Show
Resveratrol (trans-)	Cranberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Cranberry juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Deerberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Dessert wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	European cranberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Garden rhubarb	Vegetables, Other vegetables	Publications	Show
Resveratrol (trans-)	Green tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Piceid (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Piceid (trans-)	Lentil coat	Pulses and beans	Publications	Show
Resveratrol (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Lingonberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Mulberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Partridge berry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Peach juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Peanut	Nuts	Publications	Show
Piceid (trans-)	Peanut	Nuts	Publications	Show
Resveratrol (trans-)	Pistachio	Nuts	Publications	Show
Piceid (trans-)	Pistachio	Nuts	Publications	Show
Resveratrol (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Piceid (trans-)	Pomace	Fruit, Other fruits	Publications	Show
Resveratrol (trans-)	Red champagne	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	Red grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	Red tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine grape	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Sparkleberry	Fruit, Berries	Publications	Show
Piceid (trans-)	Strawberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Tilia tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Piceid (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Resveratrol (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Piceid (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Piceid (trans-)	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	White wine grape	Fruit, Berries	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
	Resveratrol (trans-)		trans-Resveratrol-3,4′-disulfate	human rat	feces, liver, plasma, urine	host metabolism	Not Available	Not Available	Not Available	C₁₄H₁₂O₉S₂	387.992274314		Publications
	Piceid (trans-)		trans-Resveratrol-3,4′-disulfate	human	plasma, urine	host metabolism	5h-8h	200-500 nmol/L	Not Available	C₁₄H₁₂O₉S₂	387.992274314		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for trans-Resveratrol-3,4′-disulfate

Identification

Structure for trans-Resveratrol-3,4′-disulfate

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