Benzoic acid-4-O-glucuronide
Showing entry for Benzoic acid-4-O-glucuronide
Identification
- PhytoHub ID
- PHUB001582
- Name
- Benzoic acid-4-O-glucuronide
- Systematic Name
- Benzoic acid-4-glucuronide
- Synonyms
- 4-Hydroxybenozic acid-4-O-glucuronide
- CAS Number
- Not Available
- Average Mass
- 314.246
- Monoisotopic Mass
- 314.063782031
- Chemical Formula
- C13H14O9
- IUPAC Name
- 6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- DKNOHNCMCYDVLT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)
- SMILES
OC1C(O)C(OC2=CC=C(C=C2)C(O)=O)OC(C1O)C(O)=O
- Structure
Structure for Benzoic acid-4-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.14e+01 g/l
- LogS (ALOGPS)
- -1.44
- LogP (ALOGPS)
- -0.56
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 153.75
- Refractivity
- 67.30690000000001
- Polarizability
- 28.283542587795353
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686826761383488
- pKa (strongest acidic)
- 3.0259087917497633
- Number of Rings
- 2
- Rule of Five
- Yes
- 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 | |
|---|---|---|---|---|
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | Benzoic acid-4-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C13H14O9 | 314.063782031 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | Benzoic acid-4-O-glucuronide | Microbiota | Effect, clusters | Publications |