Identification

PhytoHub ID
PHUB001518
Name
Mono-demethylated pterostilbene sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
322.33
Monoisotopic Mass
322.051109345
Chemical Formula
C15H14O6S
IUPAC Name
{4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl}oxidanesulfonic acid
InChI Key
QNPCDOZHPUBGPT-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C15H14O6S/c1-20-15-9-12(8-13(16)10-15)3-2-11-4-6-14(7-5-11)21-22(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b3-2+
SMILES
COC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.51e-02 g/l
LogS (ALOGPS)
-3.85
LogP (ALOGPS)
0.96
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
93.06
Refractivity
81.9296
Polarizability
32.095065762539534
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.839721704796165
pKa (strongest acidic)
-2.1111994546742983
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pterostilbene Mono-demethylated pterostilbene sulfatemouseurineC15H14O6S322.051109345 Publications
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