Identification

PhytoHub ID
PHUB001141
Name
Quercetin 3'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
328006-77-5
Average Mass
478.362
Monoisotopic Mass
478.07474064
Chemical Formula
C21H18O13
IUPAC Name
quercetin-3'-glucuronide
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[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[[email protected]@H]([[email protected]]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
223.67
Refractivity
108.874
Polarizability
43.98939576121393
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.731998669970974
pKa (strongest acidic)
2.9417101101561176
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Taxonomy of its Precursor(s)

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid O-glucuronides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Chromones", "Flavonols", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromone", "Flavone", "Flavonoid-3p-o-glucuronide", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin Quercetin 3'-O-glucuronidehumanplasma, urinehost metabolismNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 3,4'-O-diglucoside Quercetin 3'-O-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableC21H18O13478.07474064 Publications
Quercetin 4'-O-glucoside Quercetin 3'-O-glucuronidehumanurinehost-gut microbiota co-metaboliteNot AvailableNot AvailableC21H18O13478.07474064 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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