ChemFOnt: Showing chemical card for 2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid (CFc000111875)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:47 UTC

Chemfont ID

CFc000111875

Molecule Identification

Common Name

2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid

Definition

2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern1 reaction. This catechol-O-methylation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.201

Monoisotopic Molecular Weight

212.068473486

IUPAC Name

2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid

Traditional Name

(3-hydroxy-4,5-dimethoxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(O)=O)=CC(O)=C1OC

InChI Identifier

InChI=1S/C10H12O5/c1-14-8-4-6(5-9(12)13)3-7(11)10(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13)

InChI Key

QREOQOFEMWXEFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131466)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.16 g/L	ALOGPS
logP	1.06	ALOGPS
logP	0.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.27 m³·mol⁻¹	ChemAxon
Polarizability	20.62 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

HMDB0131466

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15853587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54242800

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid (CFc000111875)

MOL for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

3D MOL for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

3D SDF for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

3D-SDF for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

PDB for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

3D PDB for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

SMILES for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

INCHI for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

Structure for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)

3D Structure for CFc000111875 (2-(3-hydroxy-4,5-dimethoxyphenyl)acetic acid)