metabolite

Showing entry for 4-(1-Carboxyphenyl)beta-D-glucuronic acid

Identification

PhytoHub ID
PHUB001256
Name
4-(1-Carboxyphenyl)beta-D-glucuronic acid
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
MOLSDFPDBSMILESInChI

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)
-3.6868267613834877
pKa (strongest acidic)
3.0259087917497633
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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 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
Cyanidin 3-O-glucoside 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
Pelargonidin 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
Pelargonidin 3-O-glucoside 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
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