metabolite

Showing entry for trans-resveratrol-4'-O-β-sulfate

Identification

PhytoHub ID
PHUB001544
Name
trans-resveratrol-4'-O-β-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
308.306
Monoisotopic Mass
308.035458806
Chemical Formula
C14H12O6S
IUPAC Name
{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
InChI Key
KOTTWDFKZULRPN-OWOJBTEDSA-N
InChI Identifier
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
SMILES
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.34e-01 g/l
LogS (ALOGPS)
-3.36
LogP (ALOGPS)
0.65
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
104.05999999999999
Refractivity
77.4473
Polarizability
30.01034429070457
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.678025730951874
pKa (strongest acidic)
-2.1090043031469756
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Resveratrol (trans-)PolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood 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 grapeFruit, Berries 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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Resveratrol (trans-) trans-resveratrol-4'-O-β-sulfatehumanLDL, urineC14H12O6S308.035458806 Publications
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