Identification

PhytoHub ID
PHUB001521
Name
Mono-hydroxylated pterostilbene sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
352.36
Monoisotopic Mass
352.061674029
Chemical Formula
C16H16O7S
IUPAC Name
{4-[(E)-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

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)
-2.267846568049781
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pterostilbene Mono-hydroxylated pterostilbene sulfatemouseurineC16H16O7S352.061674029 Publications
Back