Identification

PhytoHub ID
PHUB000716
Name
Quercetin 3-O-xyloside
Systematic Name
Not Available
Synonyms
  • Reynoutrin
CAS Number
Not Available
Average Mass
434.353
Monoisotopic Mass
434.0849114
Chemical Formula
C20H18O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
PZZRDJXEMZMZFD-NLUOOAQGSA-N
InChI Identifier
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m0/s1
SMILES
O[[email protected]]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.38e+00 g/l
LogS (ALOGPS)
-2.50
LogP (ALOGPS)
0.70
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
186.37
Refractivity
103.313
Polarizability
40.580506135117076
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.526598553289411
pKa (strongest acidic)
6.372406805937166
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
PR100447MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100900MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100977MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101030MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
TY000170MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000171MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
BlackberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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