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 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)
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 |
|---|