precursor

Showing entry for m-Trigallic acid

Identification

PhytoHub ID
PHUB001424
Name
m-Trigallic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
474.33
Monoisotopic Mass
474.043440511
Chemical Formula
C21H14O13
IUPAC Name
3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid
InChI Key
QUXNYZHQBWMPNX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)
SMILES
OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.52e-02 g/l
LogS (ALOGPS)
-3.86
LogP (ALOGPS)
2.76
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
231.50999999999996
Refractivity
110.78629999999997
Polarizability
43.71425770257832
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.77149178099476
pKa (strongest acidic)
3.9120334673285067
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

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", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Phenol esters", "Phenoxy compounds", "Polyols", "Pyrogallols and derivatives", "Tricarboxylic acids and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid esters"]
External Descriptor Annotations
Not Available
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", "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", "Tricarboxylic acid or derivatives"]

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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