ChemFOnt: Showing chemical card for 2-hydroxy-2-(3-methoxyphenyl)acetic acid (CFc000113903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:46 UTC

Chemfont ID

CFc000113903

Molecule Identification

Common Name

2-hydroxy-2-(3-methoxyphenyl)acetic acid

Definition

2-hydroxy-2-(3-methoxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-2-(3-methoxyphenyl)acetate	Generator
DL-3-Methoxymandelate	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

2-hydroxy-2-(3-methoxyphenyl)acetic acid

Traditional Name

hydroxy(3-methoxyphenyl)acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H10O4/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)

InChI Key

YTRUJRPALUALSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133494)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.3 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.74	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.17 m³·mol⁻¹	ChemAxon
Polarizability	17.59 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

HMDB0133494

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

80720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-2-(3-methoxyphenyl)acetic acid (CFc000113903)

MOL for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

3D MOL for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

3D SDF for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

3D-SDF for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

PDB for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

3D PDB for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

SMILES for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

INCHI for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

Structure for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)

3D Structure for CFc000113903 (2-hydroxy-2-(3-methoxyphenyl)acetic acid)