Myricetin 3-O-glucuronide
Showing entry for Myricetin 3-O-glucuronide
Identification
- PhytoHub ID
- PHUB001426
- Name
- Myricetin 3-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-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- MBWOCQLTCWTIJE-ZUGPOPFOSA-N
- InChI Identifier
InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O
- Structure
Structure for Myricetin 3-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 2.80e+00 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- 1.38
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 4
- Polar Surface Area
- 243.89999999999995
- Refractivity
- 111.12379999999999
- Polarizability
- 44.52357606259186
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.95502242296202
- pKa (strongest acidic)
- 2.591004965037832
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75807
- PubChem
- 5487413
- Chemistry Dashboard
- DTXSID00228085
- MetaboLights
- MTBLC75807
- PeakForestCompound
- 000873
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-3-O-glucuronides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Chromones", "Flavones", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["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", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Chromone", "Flavone", "Flavonoid-3-o-glucuronide", "Flavonoid-3-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", "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 3-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 |
|---|