Myricetin 7-O-glucuronide
Showing entry for Myricetin 7-O-glucuronide
Identification
- PhytoHub ID
- PHUB001428
- Name
- Myricetin 7-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 494.361
- Monoisotopic Mass
- 494.06965526
- Chemical Formula
- C21H18O14
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- VNDJCGMKSHKEIZ-JENRNSKYSA-N
- InChI Identifier
InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@H]([C@H]1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.19e+00 g/l
- LogS (ALOGPS)
- -2.35
- LogP (ALOGPS)
- 1.07
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 4
- Polar Surface Area
- 243.89999999999998
- Refractivity
- 110.85489999999999
- Polarizability
- 44.64941851469354
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.9548274303482915
- pKa (strongest acidic)
- 2.720205441375463
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75809
- PubChem
- 72551434
- MetaboLights
- MTBLC75809
- PeakForestCompound
- 000875
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 | |
---|---|---|---|---|
Myricetin | 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-7-O-glucuronides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Chromones", "Flavonoid-7-O-glycosides", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["flavonols", "monosaccharide derivative", "myricetin O-glucuronide", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromone", "Flavone", "Flavonoid-7-o-glucuronide", "Flavonoid-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "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", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Pyrogallol derivative", "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)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Myricetin | American cranberry | Fruit, Berries | Publications | Show | |
Myricetin | Black tea | Teas and herbal teas | Show | ||
Myricetin | Blackberry | Fruit, Berries | Publications | Show | |
Myricetin | Blackcurrant | Fruit, Berries | Show | ||
Myricetin | Broccoli | Vegetables, Cabbages | Show | ||
Myricetin | Common bean | Pulses and beans | Show | ||
Myricetin | Common cabbage | Vegetables, Cabbages | Show | ||
Myricetin | European cranberry | Fruit, Berries | Publications | Show | |
Myricetin | Red wine | Beverages, Alcoholic | Show | ||
Myricetin | Strawberry | Fruit, Berries | Publications | Show |
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Myricetin | Myricetin 7-O-glucuronide | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C21H18O14 | 494.06965526 |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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