Identification

PhytoHub ID
PHUB001515
Name
Pterostilbene sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
336.36
Monoisotopic Mass
336.066759409
Chemical Formula
C16H16O6S
IUPAC Name
{4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
InChI Key
FWVGGISSXZLGHW-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C16H16O6S/c1-20-15-9-13(10-16(11-15)21-2)4-3-12-5-7-14(8-6-12)22-23(17,18)19/h3-11H,1-2H3,(H,17,18,19)/b4-3+
SMILES
COC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.04e-02 g/l
LogS (ALOGPS)
-4.51
LogP (ALOGPS)
0.94
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
82.06
Refractivity
86.4119
Polarizability
34.100883997435616
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.539344739117273
pKa (strongest acidic)
-2.1133803309820793
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pterostilbene Pterostilbene sulfatemouse ratplasma, urineC16H16O6S336.066759409 Publications
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