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

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

Taxonomy as Metabolite

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
Resveratrol (trans-)PolyphenolsStilbenesNot AvailableShow Precursor
Piceid (trans-)PolyphenolsStilbenesNot AvailableShow Precursor

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

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
Piceid (trans-)AlmondNuts PublicationsShow
Piceid (trans-)AppleFruit, Pomes PublicationsShow
Resveratrol (trans-)Apple juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)BeerBeverages, Alcoholic PublicationsShow
Piceid (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
Piceid (trans-)ChocolateCocoa and cocoa products PublicationsShow
Resveratrol (trans-)Cocoa liquorCocoa and cocoa products PublicationsShow
Piceid (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
Piceid (trans-)Garden rhubarbVegetables, Other vegetables PublicationsShow
Resveratrol (trans-)Green teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)Itadori teaTeas and herbal teas PublicationsShow
Piceid (trans-)Itadori teaTeas and herbal teas PublicationsShow
Piceid (trans-)Lentil coatPulses and beans PublicationsShow
Resveratrol (trans-)LingonberryFruit, Berries PublicationsShow
Piceid (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
Piceid (trans-)PeanutNuts PublicationsShow
Resveratrol (trans-)PistachioNuts PublicationsShow
Piceid (trans-)PistachioNuts PublicationsShow
Resveratrol (trans-)PomaceFruit, Other fruits PublicationsShow
Piceid (trans-)PomaceFruit, Other fruits PublicationsShow
Resveratrol (trans-)Red champagneBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)Red grape juiceBeverages, Non-alcoholic PublicationsShow
Piceid (trans-)Red grape juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)Red teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)Red wineBeverages, Alcoholic PublicationsShow
Piceid (trans-)Red wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)Red wine grapeFruit, Berries PublicationsShow
Resveratrol (trans-)Rosé wineBeverages, Alcoholic PublicationsShow
Piceid (trans-)Rosé wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)SparkleberryFruit, Berries PublicationsShow
Piceid (trans-)StrawberryFruit, Berries PublicationsShow
Resveratrol (trans-)Tilia teaTeas and herbal teas PublicationsShow
Resveratrol (trans-)TomatoVegetables, Fruit vegetables PublicationsShow
Piceid (trans-)TomatoVegetables, Fruit vegetables PublicationsShow
Resveratrol (trans-)White grape juiceBeverages, Non-alcoholic PublicationsShow
Piceid (trans-)White grape juiceBeverages, Non-alcoholic PublicationsShow
Resveratrol (trans-)White wineBeverages, Alcoholic PublicationsShow
Piceid (trans-)White wineBeverages, Alcoholic PublicationsShow
Resveratrol (trans-)White wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Resveratrol (trans-) trans-Resveratrol-3,4′-disulfateratfaeces, liver, plasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC14H12O9S2387.992274314 Publications
Piceid (trans-) trans-Resveratrol-3,4′-disulfatehumanplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC14H12O9S2387.992274314 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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