Quercetin 4'-O-glucuronide
Showing entry for Quercetin 4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001143
- Name
- Quercetin 4'-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 201463-36-7
- Average Mass
- 478.362
- Monoisotopic Mass
- 478.07474064
- 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-UHFFFAOYSA-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)
- SMILES
OC1C(O)C(OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O
- Structure
Structure for Quercetin 4'-O-glucuronide
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
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavonols (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found