metabolite

Showing entry for 5-methoxyresveratrol-3-O-sulphate

Identification

PhytoHub ID
PHUB001494
Name
5-methoxyresveratrol-3-O-sulphate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
322.33
Monoisotopic Mass
322.051109345
Chemical Formula
C15H14O6S
IUPAC Name
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenyl}oxidanesulfonic acid
InChI Key
SHICKYNMWBEYKG-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C15H14O6S/c1-20-14-8-12(9-15(10-14)21-22(17,18)19)3-2-11-4-6-13(16)7-5-11/h2-10,16H,1H3,(H,17,18,19)/b3-2+
SMILES
COC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(O)C=C2)=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.81e-02 g/l
LogS (ALOGPS)
-3.83
LogP (ALOGPS)
0.84
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
93.06
Refractivity
81.92959999999998
Polarizability
31.79416305691852
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.842754325418346
pKa (strongest acidic)
-2.039686097115335
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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-) 5-methoxyresveratrol-3-O-sulphateP. chrysogenium - ATCC 9480 (in vitro)Not AvailableC15H14O6S322.051109345 Publications
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