Identification

PhytoHub ID
PHUB001143
Name
Quercetin 4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
201463-36-7
Average Mass
478.3598
Monoisotopic Mass
478.074740662
Chemical Formula
C21H18O13
IUPAC Name
3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
InChI Key
OUQZCILJSVDJFB-JENRNSKYSA-N
InChI Identifier
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.63e+00 g/l
LogS (ALOGPS)
-2.47
LogP (ALOGPS)
1.05
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
223.67
Refractivity
108.87399999999998
Polarizability
44.07509397662902
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.731998669956291
pKa (strongest acidic)
2.9724194471097167
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Quercetin 4'-O-glucuronidehumanurineC21H18O13478.074740662 Publications
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