ChemFOnt: Showing chemical card for 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid (CFc000117529)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:11 UTC

Chemfont ID

CFc000117529

Molecule Identification

Common Name

2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid

Definition

2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione. It is generated by EC.3.7.1. enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Hydroxy-4-methoxyphenyl)-2-oxoacetate	Generator

Chemical Formula

C₉H₈O₅

Average Molecular Weight

196.158

Monoisotopic Molecular Weight

196.037173358

IUPAC Name

2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid

Traditional Name

(2-hydroxy-4-methoxyphenyl)(oxo)acetic acid

CAS Registry Number

None

SMILES

COC1=CC(O)=C(C=C1)C(=O)C(O)=O

InChI Identifier

InChI=1S/C9H8O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)

InChI Key

NBANOCCTBSTANC-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

Methoxyphenol
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Keto acid
Alpha-keto acid
Vinylogous acid
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137120)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.19 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.68	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.7 m³·mol⁻¹	ChemAxon
Polarizability	17.99 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

HMDB0137120

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092948

KNApSAcK ID

Not Available

Chemspider ID

4222343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5044587

PDB ID

Not Available

ChEBI ID

193221

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid (CFc000117529)

MOL for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

3D MOL for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

3D SDF for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

3D-SDF for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

PDB for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

3D PDB for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

SMILES for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

INCHI for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

Structure for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)

3D Structure for CFc000117529 (2-(2-hydroxy-4-methoxyphenyl)-2-oxoacetic acid)