Identification

PhytoHub ID
PHUB001454
Name
Quercetin 3-galactoside
Systematic Name
Not Available
Synonyms
  • Hyperoside
CAS Number
Not Available
Average Mass
464.379
Monoisotopic Mass
464.095476084
Chemical Formula
C21H20O12
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
OVSQVDMCBVZWGM-DTGCRPNFSA-N
InChI Identifier
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.95e+00 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
0.47
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
109.27549999999997
Polarizability
43.38686097735078
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.372405531686565
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Online Resources

No spectra information available

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cranberry flavonols Quercetin 3-galactosidehumanurineunknown1h-3hNot AvailableNot AvailableC21H20O12464.095476084 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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