PhytoHub: Showing entry for Dihydro-resveratrol-3-O-glucuronide

Dihydro-resveratrol-3-O-glucuronide

Identification

PhytoHub ID

PHUB001413

Name

Dihydro-resveratrol-3-O-glucuronide

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

406.387

Monoisotopic Mass

406.126382288

Chemical Formula

C₂₀H₂₂O₉

IUPAC Name

3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid

InChI Key

NXXGJRZWYCYPCB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)

SMILES

OC1C(O)C(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)OC(C1O)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 9
Hydrogen Donors: 6
Rotatable Bond Count: 6
Polar Surface Area: 156.91
Refractivity: 98.35069999999997
Polarizability: 40.187398973958324
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6868267705830644
pKa (strongest acidic): 3.1748750149404086
Number of Rings: 3
Rule of Five: No
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: Yes

External Links

ChEBI: 84039
PubChem: 86583350
MetaboLights: MTBLC84039
PeakForestCompound: 000862

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
Dihydro-resveratrol	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical
Resveratrol (trans-)	Polyphenols	Stilbenes	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Stilbenes
Super-class: Phenylpropanoids and polyketides
Sub-class: Stilbene glycosides
Direct Parent Name: Stilbene glycosides
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Stilbene glycoside"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(99.00767038,0.6925243829);(107.0491413,2.600050577);(121.0647913,0.8497004015);(123.0440559,1.185918943);(159.0287997,0.6611059471);(177.0393644,1.930349421);(211.075356,1.136623437);(213.0910061,9.064385292);(231.1015708,27.33637539);(299.0761439,0.9716104567);(371.1125294,2.221631095);(389.1230941,18.34005977);(407.1336587,13.33564431)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(105.0334912,1.986297663);(107.0491413,9.279867566);(111.0440559,0.7724750714);(117.0334912,0.8000674028);(119.0491413,1.146242073);(121.0647913,2.03899059);(123.0440559,4.919029787);(125.0597059,1.592682892);(133.0284058,1.008939825);(135.0440559,1.457672844);(137.0597059,1.273928762);(159.0287997,1.805049349);(177.0393644,2.344131697);(185.0960915,1.178607962);(201.0910061,1.992653455);(203.1066561,2.360017824);(211.075356,1.068913238);(213.0910061,10.86300395);(227.0702706,0.7017871206);(229.0859207,0.9465164044);(231.1015708,26.48543186);(371.1125294,0.6951025618);(389.1230941,2.401416955);(407.1336587,1.033645271)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.00219107,0.7027266242);(43.01784114,0.9892213168);(77.03857658,0.8152785108);(79.05422664,1.04983691);(87.00767038,1.567598129);(105.0182351,0.7042097017);(105.0334912,3.611843811);(107.0491413,7.827806486);(111.0440559,1.646543401);(117.0334912,1.533715729);(119.0491413,1.555409808);(121.0647913,1.458926482);(123.0440559,8.383952626);(125.0597059,1.331415369);(133.0284058,0.8120306973);(135.0440559,0.982170525);(137.0597059,2.242103763);(143.0491413,1.259732056);(159.0287997,1.176224035);(161.0444498,1.515811093);(163.0600999,0.9319462016);(185.0597059,0.9291948038);(185.0960915,0.7756865409);(199.075356,0.9089512733);(201.0910061,3.491141432);(203.1066561,1.471064718);(211.075356,1.428945448);(213.0910061,5.547528958);(215.1066561,0.7085502634);(231.1015708,7.395941797);(255.0651853,0.9295088518)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(71.01385292,1.810080439);(87.00876754,1.27126188);(89.0244176,2.171676957);(103.0036822,1.293358506);(117.0193322,2.155044932);(147.0298969,1.589449192);(175.0248115,1.316121899);(211.0764532,3.361398259);(229.0870179,20.83971994);(271.0975825,1.29044215);(343.1187119,2.389738136);(359.1136265,3.081529068);(361.1292766,6.531725689);(387.1085411,6.919892648);(405.1191058,24.06900642)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00328823,1.048268968);(43.0189383,1.131972174);(59.01385292,2.056167254);(73.02950298,1.354151364);(87.00876754,1.611040174);(89.0244176,1.596667407);(103.0400677,1.867074267);(131.0349823,1.473333467);(147.0298969,1.361998103);(175.0248115,1.915745109);(187.0764532,1.005721857);(193.0353762,1.25480122);(201.0921032,1.806545805);(211.0764532,3.816279508);(227.0713678,0.8681397432);(229.0870179,36.36399728);(241.0870179,0.9960646701);(271.0975825,1.011476589);(287.0924972,0.8639708169);(343.1187119,3.152526198);(359.1136265,1.839155569);(361.1292766,3.29491495);(377.1241912,1.308669815);(387.1085411,4.637827068);(405.1191058,2.898971504)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,1.615060183);(43.0189383,3.389517616);(59.01385292,3.782508291);(61.02950298,3.342694769);(71.01385292,0.9171962787);(73.02950298,1.936031965);(87.00876754,0.68871633);(89.0244176,0.8307953699);(93.03458836,1.226358166);(103.0400677,0.9845176161);(105.0345884,0.9501234198);(109.029503,0.8935220395);(123.045153,0.9904307017);(131.0349823,3.50826223);(135.045153,0.7018377386);(147.0298969,0.907442629);(159.0815386,1.724765157);(183.045153,1.387177317);(183.0815386,0.980673586);(185.0608031,1.453689948);(187.0764532,1.878198856);(199.0764532,3.311766518);(201.0921032,10.63479334);(211.0764532,4.131982417);(227.0713678,3.120995592);(229.0870179,25.11450715)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Resveratrol (trans-)	Apple juice	Beverages, Non-alcoholic	Publications	Show
Resveratrol (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
Resveratrol (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
Resveratrol (trans-)	Green tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Itadori tea	Teas and herbal teas	Publications	Show
Resveratrol (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
Resveratrol (trans-)	Pistachio	Nuts	Publications	Show
Resveratrol (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
Resveratrol (trans-)	Red tea	Teas and herbal teas	Publications	Show
Dihydro-resveratrol	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Red wine grape	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Rosé wine	Beverages, Alcoholic	Publications	Show
Resveratrol (trans-)	Sparkleberry	Fruit, Berries	Publications	Show
Resveratrol (trans-)	Tilia tea	Teas and herbal teas	Publications	Show
Resveratrol (trans-)	Tomato	Vegetables, Fruit vegetables	Publications	Show
Resveratrol (trans-)	White grape juice	Beverages, Non-alcoholic	Publications	Show
Dihydro-resveratrol	White wine	Beverages, Alcoholic	Publications	Show
Resveratrol (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
	Dihydro-resveratrol		Dihydro-resveratrol-3-O-glucuronide	Not Available	Not Available	host metabolism	Not Available	Not Available	Not Available	C₂₀H₂₂O₉	406.126382288
	Resveratrol (trans-)		Dihydro-resveratrol-3-O-glucuronide	pig	aorta tissue, bile, cerebellum, colon tissue, colorectal tissue, duodenum tissue, heart, ileum tissue, jejunum tissue, kidneys, liver, lymph, lymphatic node, mesenteric fat, muscle, ovaries, perineal fat, plasma, spleen, stomach, subctuaneous fat, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₂₀H₂₂O₉	406.126382288		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Dihydro-resveratrol-3-O-glucuronide

Identification

Structure for Dihydro-resveratrol-3-O-glucuronide

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