ChemFOnt: Showing chemical card for 2,3,4-trimethoxybenzoic acid (CFc000122492)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:43 UTC

Chemfont ID

CFc000122492

Molecule Identification

Common Name

2,3,4-trimethoxybenzoic acid

Definition

2,3,4-trimethoxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,3,4-trimethoxyphenyl)propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trimethoxybenzoate	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.201

Monoisotopic Molecular Weight

212.068473486

IUPAC Name

2,3,4-trimethoxybenzoic acid

Traditional Name

2,3,4-trimethoxybenzoic acid

CAS Registry Number

None

SMILES

COC1=C(OC)C(OC)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

InChI Key

HZNQSWJZTWOTKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142083)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.23 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.16	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.7 m³·mol⁻¹	ChemAxon
Polarizability	20.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0142083

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093337

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

11308

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-trimethoxybenzoic acid (CFc000122492)

MOL for CFc000122492 (2,3,4-trimethoxybenzoic acid)

3D MOL for CFc000122492 (2,3,4-trimethoxybenzoic acid)

3D SDF for CFc000122492 (2,3,4-trimethoxybenzoic acid)

3D-SDF for CFc000122492 (2,3,4-trimethoxybenzoic acid)

PDB for CFc000122492 (2,3,4-trimethoxybenzoic acid)

3D PDB for CFc000122492 (2,3,4-trimethoxybenzoic acid)

SMILES for CFc000122492 (2,3,4-trimethoxybenzoic acid)

INCHI for CFc000122492 (2,3,4-trimethoxybenzoic acid)

Structure for CFc000122492 (2,3,4-trimethoxybenzoic acid)

3D Structure for CFc000122492 (2,3,4-trimethoxybenzoic acid)