3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid
Showing entry for 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid
Identification
- PhytoHub ID
- PHUB001254
- Name
- 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 330.245
- Monoisotopic Mass
- 330.058696651
- Chemical Formula
- C13H14O10
- IUPAC Name
- (3S,4S,5R,6R)-6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- CXNFDJSOAJNKSU-ACQMTVLSSA-N
- InChI Identifier
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10?,13-/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C=CC(=C2)C(O)=O)OC([C@H]1O)C(O)=O
- Structure
Structure for 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.59e+01 g/l
- LogS (ALOGPS)
- -1.32
- LogP (ALOGPS)
- -0.12
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 173.98
- Refractivity
- 69.2878
- Polarizability
- 28.921805799208673
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868279772037007
- pKa (strongest acidic)
- 2.749706024743302
- 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 | |
|---|---|---|---|---|
| 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 | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | |||
| Cyanidin 3-O-glucoside | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | |||
| Pelargonidin | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications | |||
| Pelargonidin 3-O-glucoside | 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C13H14O10 | 330.058696651 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|