Identification

PhytoHub ID
PHUB000712
Name
Quercetin 3-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
22688-79-5
Average Mass
478.362
Monoisotopic Mass
478.07474064
Chemical Formula
C21H18O13
IUPAC Name
miquelianin
InChI Key
DUBCCGAQYVUYEU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
SMILES
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.40e+00 g/l
LogS (ALOGPS)
-2.30
LogP (ALOGPS)
1.37
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
223.66999999999996
Refractivity
109.1429
Polarizability
43.33386516423687
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.731998699389075
pKa (strongest acidic)
2.6505516813380208
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
MSJ00036MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
MSJ00037MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
MSJ00038MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
PR100978MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101031MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Quercetin Quercetin 3-O-glucuronidehumanplasma, urinehost metabolismC21H18O13478.07474064 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3-O-glucuronidehumanplasmahost-gut microbiota co-metaboliteC21H18O13478.07474064 Publications
Quercetin 4'-O-glucoside Quercetin 3-O-glucuronidehumanplasmaNot AvailableC21H18O13478.07474064 Publications
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