Quercetin 3'-O-glucuronide
Showing entry for Quercetin 3'-O-glucuronide
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
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-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
Structure for Quercetin 3'-O-glucuronide
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
External Links
- PubChem
- 25165117
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 |
| Quercetin 3,4'-O-diglucoside | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Quercetin 4'-O-glucoside | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Onion flavonols | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
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 from Online Resources
No spectra information available
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
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Quercetin | Quercetin 3'-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | |||
| Quercetin 3,4'-O-diglucoside | Quercetin 3'-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | |||
| Quercetin 4'-O-glucoside | Quercetin 3'-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | |||
| Onion flavonols | Quercetin 3'-O-glucuronide | human | plasma, urine | unknown | <1h | 200-500 nmol/L | <1% | C21H18O13 | 478.07474064 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|