Identification

PhytoHub ID
PHUB000314
Name
Theogallin
Systematic Name
Not Available
Synonyms
  • 3-Galloylquinic acid
  • 5-O-Galloylquinic acid
CAS Number
Not Available
Average Mass
344.272
Monoisotopic Mass
344.074346715
Chemical Formula
C14H16O10
IUPAC Name
theogallin
InChI Key
LDPLFHGGZNSKDS-FTBFGRRBSA-N
InChI Identifier
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
SMILES
O[[email protected]@H]1C[[email protected]](O)(C[[email protected]@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[[email protected]@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.28e+01 g/l
LogS (ALOGPS)
-1.43
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
184.98
Refractivity
75.4699
Polarizability
30.801878736346907
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.231824173783632
pKa (strongest acidic)
2.7240170878840297
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Alcohols and polyols
Direct Parent Name
Quinic acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Cyclohexanols", "Dicarboxylic acids and derivatives", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Pyrogallols and derivatives", "Tertiary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
["gallate ester", "monocarboxylic acid", "tertiary alcohol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclohexanol", "Dicarboxylic acid or derivatives", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxy acid", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Organic oxide", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Quinic acid", "Secondary alcohol", "Tertiary alcohol"]

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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