precursor

Showing entry for Digallic acid

Identification

PhytoHub ID
PHUB000304
Name
Digallic acid
Systematic Name
Not Available
Synonyms
  • Gallic acid 3-O-gallate
CAS Number
Not Available
Average Mass
322.225
Monoisotopic Mass
322.032481902
Chemical Formula
C14H10O9
IUPAC Name
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid
InChI Key
COVFEVWNJUOYRL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
SMILES
OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.57e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
2.28
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
164.74999999999997
Refractivity
75.0216
Polarizability
28.997130957258264
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.771491727533871
pKa (strongest acidic)
3.9120399911858206
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Depsides and depsidones
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Depsides and depsidones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acid esters", "Carboxylic acids", "Catechols", "Dicarboxylic acids and derivatives", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Phenol esters", "Phenoxy compounds", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid esters"]
External Descriptor Annotations
["benzoate ester", "gallate ester"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Depside backbone", "Dicarboxylic acid or derivatives", "Dihydroxybenzoic acid", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxybenzoic acid", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid ester", "Phenol", "Phenol ester", "Phenoxy compound", "Polyol", "Pyrogallol derivative"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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