ChemFOnt: Showing chemical card for 3-Glucogallic acid (CFc000020216)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:31 UTC

Chemfont ID

CFc000020216

Molecule Identification

Common Name

3-Glucogallic acid

Definition

3-Glucogallic acid is found in green vegetables. 3-Glucogallic acid is isolated from commercial rhubarb (Rheum species).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Glucogallate	Generator
3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator
Gallate 3-glucoside	Generator

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

91984-84-8

SMILES

OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)

InChI Key

XRCRYNCPNYQMOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Dihydroxybenzoic acid
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Phenol
Sugar acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039322)
Cytoplasm (HMDB: HMDB0039322)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039322)

Source

Exogenous

Exogenous (HMDB: HMDB0039322)

Food

Food (HMDB: HMDB0039322)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039322)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039322)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.9 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.4 m³·mol⁻¹	ChemAxon
Polarizability	29.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039322

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018875

KNApSAcK ID

Not Available

Chemspider ID

16055795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14345564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Glucogallic acid (CFc000020216)

MOL for CFc000020216 (3-Glucogallic acid)

3D MOL for CFc000020216 (3-Glucogallic acid)

3D SDF for CFc000020216 (3-Glucogallic acid)

3D-SDF for CFc000020216 (3-Glucogallic acid)

PDB for CFc000020216 (3-Glucogallic acid)

3D PDB for CFc000020216 (3-Glucogallic acid)

SMILES for CFc000020216 (3-Glucogallic acid)

INCHI for CFc000020216 (3-Glucogallic acid)

Structure for CFc000020216 (3-Glucogallic acid)

3D Structure for CFc000020216 (3-Glucogallic acid)