ChemFOnt: Showing chemical card for 2,3,4,6-tetrahydroxybenzoic acid (CFc000110813)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:30:14 UTC

Chemfont ID

CFc000110813

Molecule Identification

Common Name

2,3,4,6-tetrahydroxybenzoic acid

Definition

2,3,4,6-tetrahydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3,4,6-tetrahydroxybenzaldehyde. It is generated by unspecified-gutmicro enzyme via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4,6-Tetrahydroxybenzoate	Generator

Chemical Formula

C₇H₆O₆

Average Molecular Weight

186.119

Monoisotopic Molecular Weight

186.016437913

IUPAC Name

2,3,4,6-tetrahydroxybenzoic acid

Traditional Name

2,3,4,6-tetrahydroxybenzoic acid

CAS Registry Number

None

SMILES

OC(=O)C1=C(O)C(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C7H6O6/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1,8-11H,(H,12,13)

InChI Key

FMQDZOFOPHKXLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130404)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.49 g/L	ALOGPS
logP	1.04	ALOGPS
logP	1.72	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.24 m³·mol⁻¹	ChemAxon
Polarizability	15.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0130404

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15025077

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4,6-tetrahydroxybenzoic acid (CFc000110813)

MOL for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

3D MOL for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

3D SDF for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

3D-SDF for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

PDB for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

3D PDB for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

SMILES for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

INCHI for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

Structure for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)

3D Structure for CFc000110813 (2,3,4,6-tetrahydroxybenzoic acid)