metabolite

Showing entry for Mono-hydroxylated pterostilbene sulfate

Identification

PhytoHub ID
PHUB001521
Name
Mono-hydroxylated pterostilbene sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
352.36
Monoisotopic Mass
352.061674029
Chemical Formula
C16H16O7S
IUPAC Name
{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid
InChI Key
ZFNUYNYEAPCTLK-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+
SMILES
COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.05e-02 g/l
LogS (ALOGPS)
-3.94
LogP (ALOGPS)
1.08
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
102.29000000000002
Refractivity
88.39279999999998
Polarizability
35.11659031398855
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.539950161987815
pKa (strongest acidic)
-2.2678465680497806
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
PterostilbenePolyphenolsStilbenesNot 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", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-87ba6fb1f7bf8e8d2ea72019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmr-1597000000-6a143cfbf7bd7372bdba2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-7791000000-91fab6a040275ef86a342019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-2714dd2f9b3cddd987782019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-0092000000-d7f2f39fdf15d23d99f72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-3090000000-239289e2b2dad2bd65852019-02-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
PterostilbeneBlueberryFruit, Berries PublicationsShow
PterostilbeneCoffeeCoffee and coffee products PublicationsShow
PterostilbeneDeerberryFruit, Berries PublicationsShow
PterostilbeneGrape juiceBeverages, Non-alcoholic PublicationsShow
PterostilbeneGrape wineBeverages, Alcoholic PublicationsShow
PterostilbeneGreen teaTeas and herbal teas PublicationsShow
PterostilbeneRed champagneBeverages, Alcoholic PublicationsShow
PterostilbeneRed wineBeverages, Alcoholic PublicationsShow
PterostilbeneWhite champagneBeverages, Alcoholic PublicationsShow
PterostilbeneWhite wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pterostilbene Mono-hydroxylated pterostilbene sulfatemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O7S352.061674029 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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