ChemFOnt: Showing chemical card for 1,3,4,5-Tetra-O-galloylquinic acid (CFc000020237)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:32 UTC

Chemfont ID

CFc000020237

Molecule Identification

Common Name

1,3,4,5-Tetra-O-galloylquinic acid

Definition

Tannin constituent isolated from commercial tannic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3,4,5-Tetra-O-galloylquinate	Generator
1,3,4,5-TetragGQA	HMDB
1,3,4,5-Tetragqa	HMDB, MeSH
1,3,4,5-Tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate	Generator
1,3,4,5-Tetra-O-galloylquinic acid	MeSH

Chemical Formula

C₃₅H₂₈O₂₂

Average Molecular Weight

800.5836

Monoisotopic Molecular Weight

800.10722258

IUPAC Name

1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

Traditional Name

1,3,4,5-tetrakis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

CAS Registry Number

123166-70-1

SMILES

OC(=O)C1(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)

InChI Key

JQVXKQDWMIXILH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-galloylquinic acids and derivatives. O-galloylquinic acids and derivatives are compounds containing a galloic acid moiety, linked to one hydroxyl group of a quinic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

O-galloylquinic acids and derivatives

Alternative Parents

Substituents

1-o-galloylquinic-acid
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039343)
Cell membrane (HMDB: HMDB0039343)

Source

Exogenous

Exogenous (HMDB: HMDB0039343)

Food

Food (HMDB: HMDB0039343)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039343)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	385.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.76 m³·mol⁻¹	ChemAxon
Polarizability	73.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0039343

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018898

KNApSAcK ID

Not Available

Chemspider ID

437452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500050

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,3,4,5-Tetra-O-galloylquinic acid (CFc000020237)

MOL for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

3D MOL for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

3D SDF for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

3D-SDF for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

PDB for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

3D PDB for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

SMILES for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

INCHI for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

Structure for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)

3D Structure for CFc000020237 (1,3,4,5-Tetra-O-galloylquinic acid)