Syringic acid-4-O-glucuronide
Showing entry for Syringic acid-4-O-glucuronide
Identification
- PhytoHub ID
- PHUB001443
- Name
- Syringic acid-4-O-glucuronide
- Systematic Name
- 3,5-Dimethoxy-hydroxybenzoic acid-4-glucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 374.298
- Monoisotopic Mass
- 374.0849114
- Chemical Formula
- C15H18O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-[(4-carboxy-2,6-dimethoxyphenylidene)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- WOGNQDHJFYPQMD-YGMDGNCASA-N
- InChI Identifier
InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1
- SMILES
[H][C@@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.39e+00 g/l
- LogS (ALOGPS)
- -1.65
- LogP (ALOGPS)
- -0.63
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 172.20999999999995
- Refractivity
- 80.2333
- Polarizability
- 34.04854758706102
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686829199484389
- pKa (strongest acidic)
- 2.858659877208506
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Malvidin-3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydrolyzable tannins
- Direct Parent Name
- Hydrolyzable tannins
- Alternative Parent Names
- ["Acetals", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Dimethoxybenzenes", "Gallic acid and derivatives", "Hexoses", "Hydrocarbon derivatives", "M-methoxybenzoic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-o-glucuronide", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Dimethoxybenzene", "Ether", "Gallic acid or derivatives", "Glucuronic acid or derivatives", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydrolyzable tannin", "Hydroxy acid", "M-dimethoxybenzene", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol"]
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 | |||
---|---|---|---|---|---|
Malvidin-3-O-glucoside | Blueberry | Fruit, Berries | Publications | Show | |
Malvidin-3-O-glucoside | Grapes | Fruit, Berries | Show | ||
Malvidin-3-O-glucoside | Red raspberry | Fruit, Berries | Show | ||
Malvidin-3-O-glucoside | Red wine | Beverages, Alcoholic | Show | ||
Malvidin-3-O-glucoside | White wine | Beverages, Alcoholic | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Malvidin-3-O-glucoside | Syringic acid-4-O-glucuronide | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C15H18O11 | 374.0849114 | ||||
Green tea Flavan-3-ols | Syringic acid-4-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C15H18O11 | 374.0849114 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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