Identification

PhytoHub ID
PHUB001255
Name
4-(1-Carboxy-3-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-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
NLCBCVGRBFNEJE-ACQMTVLSSA-N
InChI Identifier
InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(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=C(C=C2)C(O)=O)OC([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.50e+01 g/l
LogS (ALOGPS)
-1.34
LogP (ALOGPS)
-0.06
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
173.98
Refractivity
69.28779999999999
Polarizability
29.201314706558325
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686827975281689
pKa (strongest acidic)
2.852048226812377
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

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 PhytochemicalFamilyClassSub-class
CyanidinPolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
PelargonidinPolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Pelargonidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications
Cyanidin 3-O-glucoside 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications
Pelargonidin 3-O-glucoside 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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