Identification

PhytoHub ID
PHUB000307
Name
Galloyl glucose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.261
Monoisotopic Mass
332.074346715
Chemical Formula
C13H16O10
IUPAC Name
(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
InChI Key
KGHSLXLLBHRMML-PHSPRSPYSA-N
InChI Identifier
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
SMILES
CO[[email protected]]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[[email protected]](O)[[email protected]@H](O)[[email protected]@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.02e+01 g/l
LogS (ALOGPS)
-1.22
LogP (ALOGPS)
-0.71
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
166.14000000000001
Refractivity
71.50670000000001
Polarizability
29.732882140936415
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.712018334954593
pKa (strongest acidic)
8.082612240623572
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Galloyl esters
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenetriol", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Galloyl ester", "Glycosyl compound", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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