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
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
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 |
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