Identification

PhytoHub ID
PHUB001141
Name
Quercetin 3'-O-glucuronide
Synonyms
Not Available
CAS Number
328006-77-5
Average Mass
478.3598
Monoisotopic Mass
478.074740662
Chemical Formula
C21H18O13
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
InChI Key
LBJLXDMWOKJIPQ-JENRNSKYSA-N
InChI Identifier
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(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[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.85e+00 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
1.03
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
223.66999999999996
Refractivity
108.87399999999997
Polarizability
44.01044855585284
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986699709746
pKa (strongest acidic)
2.9417101101561176
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 3,4'-O-diglucosidePolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Quercetin 3'-O-glucuronidehumanplasma, urineC21H18O13478.074740662 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3'-O-glucuronidehumanurineC21H18O13478.074740662 Publications
Quercetin 4'-O-glucoside Quercetin 3'-O-glucuronidehumanurineC21H18O13478.074740662 Publications
Back