Coumaric acid-4'-O-glucuronide
Showing entry for Coumaric acid-4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001198
- Name
- Coumaric acid-4'-O-glucuronide
- Systematic Name
- Cinnamic acid-4'-glucuronide
- Synonyms
- cinnamic acid-4-glucuronide
- cinnamic acid-4-O-glucuronide
- trans-Coumaric acid glucuronide
- CAS Number
- Not Available
- Average Mass
- 340.284
- Monoisotopic Mass
- 340.079432095
- Chemical Formula
- C15H16O9
- IUPAC Name
- (2S,3S,4R,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- SOKJXEKPKWKYKR-LZJCFMAWSA-N
- InChI Identifier
InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11+,12-,13+,15-/m1/s1
- SMILES
O[C@H]1[C@H](OC2=CC=C(\C=C\C(O)=O)C=C2)O[C@@H]([C@@H](O)[C@H]1O)C(O)=O
- Structure
Structure for Coumaric acid-4'-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 4.66e+00 g/l
- LogS (ALOGPS)
- -1.86
- LogP (ALOGPS)
- -0.20
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 5
- Polar Surface Area
- 153.75
- Refractivity
- 77.0526
- Polarizability
- 31.542269323330146
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868267613833194
- pKa (strongest acidic)
- 3.068216278643664
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Tomato (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| Cranberry (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Dicarboxylic acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-o-glucuronide", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Cinnamic acid or derivatives", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Styrene"]
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