metabolite

Showing entry for Dihydro-resveratrol-disulfate

Identification

PhytoHub ID
PHUB001495
Name
Dihydro-resveratrol-disulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
390.38
Monoisotopic Mass
390.007924379
Chemical Formula
C14H14O9S2
IUPAC Name
{3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
InChI Key
KSFBJARIUJOGSM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H14O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h3-9,15H,1-2H2,(H,16,17,18)(H,19,20,21)
SMILES
OC1=CC=C(CCC2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.27e-01 g/l
LogS (ALOGPS)
-3.49
LogP (ALOGPS)
-0.94
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
147.42999999999998
Refractivity
86.32249999999996
Polarizability
36.01057462894951
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.4426136042234035
pKa (strongest acidic)
-2.6420274260154226
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
Resveratrol (trans-)PolyphenolsStilbenesNot 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
["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-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", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(107.0491413,4.175534307);(121.0647913,1.651511206);(268.9420355,1.400864271);(282.9576856,3.866001609);(291.0321709,2.324037906);(293.0478209,5.201852902);(296.9733357,1.493798275);(373.0046358,9.948387218);(374.9839004,1.76873344);(391.0152005,49.12762541)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(80.96409131,2.996063274);(105.0334912,2.308860504);(107.0491413,11.05823306);(109.0647913,0.848360273);(119.0491413,0.7607000295);(121.0647913,2.791788016);(187.0059561,0.8173386322);(188.9852207,0.6887930985);(203.0008707,4.31569281);(213.0910061,3.164241268);(217.0165208,0.8396047232);(229.0859207,3.558339702);(231.1015708,1.390050973);(268.9420355,0.7743388981);(282.9576856,5.114480111);(293.0478209,13.12276442);(296.9733357,1.109286305);(305.0114354,0.7716395292);(307.0270855,0.9023543766);(309.0427356,0.9141581635);(311.0583856,5.936216938);(354.9940711,2.335341755);(373.0046358,6.481117488);(374.9839004,0.9725114974);(391.0152005,6.144830491)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,2.377443949);(65.03857658,1.647433277);(75.02292652,2.158810053);(77.03857658,2.795408938);(79.05422664,4.139784268);(91.05422664,1.220307106);(93.06987671,1.048249086);(105.0334912,4.05080487);(107.0491413,3.996476312);(117.0334912,1.103039515);(121.0647913,1.084854549);(131.0855268,1.367614964);(143.0491413,1.493398294);(145.0647913,1.447472526);(157.0647913,1.642604451);(159.0804414,2.865821557);(160.9903061,1.394621601);(161.0960915,0.9844324802);(172.9903061,1.695868353);(181.0647913,4.449475011);(183.0804414,1.681569065);(185.0960915,2.168179845);(187.0059561,5.685495348);(193.0647913,2.857111415);(196.9903061,4.056504862);(203.0008707,1.273170267);(265.0165208,0.9699716543);(273.0216062,1.728692573);(281.0478209,1.122357004);(282.9576856,2.101797578);(374.9839004,1.026032107)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(96.96010309,1.429262893);(291.033268,1.893109456);(293.0489181,1.343355614);(309.0438327,5.084906977);(370.9900829,3.393518183);(389.0006476,79.82803854)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(96.96010309,2.249747042);(187.0764532,2.208936746);(211.0764532,3.02182233);(227.0713678,6.869687339);(229.0870179,3.459175929);(291.033268,6.843697339);(305.0125326,3.251247044);(307.0281827,3.633683076);(309.0438327,28.01643974);(361.005733,2.090509016);(389.0006476,18.84021023)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(64.97027385,2.5154967);(80.96518847,20.15379932);(82.98083854,4.502984691);(84.9964886,3.143183931);(96.96010309,1.804841147);(107.0502384,1.69780337);(211.0764532,2.482138326);(213.0921032,1.535076115);(225.0557177,2.557781539);(227.0713678,12.28750082);(229.0870179,7.894577567);(281.0489181,4.124943224);(291.033268,9.401004461);(309.0438327,6.481000722)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Resveratrol (trans-)Apple juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)BeerBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)BilberryFruit, Berries PublicationsShow
Resveratrol (trans-)Black teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)BlueberryFruit, Berries PublicationsShow
Resveratrol (trans-)Camomile teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)Ceylon teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)ChocolateCocoa and cocoa products PublicationsShow
Resveratrol (trans-)Cocoa liquorCocoa and cocoa products PublicationsShow
Resveratrol (trans-)CoffeeCoffee and coffee products PublicationsShow
Resveratrol (trans-)CranberryFruit, Berries PublicationsShow
Resveratrol (trans-)Cranberry juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)DeerberryFruit, Berries PublicationsShow
Resveratrol (trans-)Dessert wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)European cranberryFruit, Berries PublicationsShow
Resveratrol (trans-)Green teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)Itadori teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)LingonberryFruit, Berries PublicationsShow
Resveratrol (trans-)MulberryFruit, Berries PublicationsShow
Resveratrol (trans-)Partridge berryFruit, Berries PublicationsShow
Resveratrol (trans-)Peach juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)PeanutNuts PublicationsShow
Resveratrol (trans-)PistachioNuts PublicationsShow
Resveratrol (trans-)PomaceFruit, Other fruits PublicationsShow
Resveratrol (trans-)Red champagneBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)Red grape juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)Red teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)Red wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)Red wine grapeBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)Rosé wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)SparkleberryFruit, Berries PublicationsShow
Resveratrol (trans-)Tilia teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)TomatoVegetables, Fruit vegetables PublicationsShow
Resveratrol (trans-)White grape juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)White wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)White wine grapeFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Resveratrol (trans-) Dihydro-resveratrol-disulfatepigbile, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC14H14O9S2390.007924379 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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