4-(1-Carboxyphenyl)beta-D-glucuronic acid
Showing entry for 4-(1-Carboxyphenyl)beta-D-glucuronic acid
Identification
- PhytoHub ID
- PHUB001256
- Name
- 4-(1-Carboxyphenyl)beta-D-glucuronic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 314.246
- Monoisotopic Mass
- 314.063782031
- Chemical Formula
- C13H14O9
- IUPAC Name
- (3S,4S,5R,6R)-6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- DKNOHNCMCYDVLT-ACQMTVLSSA-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)/t7-,8-,9+,10?,13-/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@@H](OC2=CC=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O
- Structure
Structure for 4-(1-Carboxyphenyl)beta-D-glucuronic acid
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
- 67.3069
- Polarizability
- 28.35928575966137
- 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 | |
|---|---|---|---|---|
| Cyanidin | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Pelargonidin | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Pelargonidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
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
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications | |||
| Cyanidin 3-O-glucoside | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications | |||
| Pelargonidin | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications | |||
| Pelargonidin 3-O-glucoside | 4-(1-Carboxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O9 | 314.063782031 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|