Identification

PhytoHub ID
PHUB001517
Name
Mono-demethylated pterostilbene glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
418.398
Monoisotopic Mass
418.126382288
Chemical Formula
C21H22O9
IUPAC Name
3,4,5-trihydroxy-6-{4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
InChI Key
HVYISRZGDXLKTJ-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+
SMILES
COC1=CC(\C=C\C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.92e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
1.59
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
145.91
Refractivity
103.94959999999998
Polarizability
42.18361309661701
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826761383319
pKa (strongest acidic)
3.2601836965025504
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pterostilbene Mono-demethylated pterostilbene glucuronidemouseurineC21H22O9418.126382288 Publications
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