3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid

Identification

PhytoHub ID
PHUB001254
Name
3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid
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

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
28.9222928560052
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279772037003
pKa (strongest acidic)
2.749706024743302
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Precursor Taxonomy

PrecursorFamilyClassSub-class
CyanidinPolyphenolsFlavonoidsAnthocyaninsShow Precursor
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor
PelargonidinPolyphenolsFlavonoidsAnthocyaninsShow Precursor
Pelargonidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

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