ChemFOnt: Showing chemical card for 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid (CFc000118136)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:41:06 UTC

Chemfont ID

CFc000118136

Molecule Identification

Common Name

3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid

Definition

3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate	Generator

Chemical Formula

C₁₁H₁₄O₅

Average Molecular Weight

226.228

Monoisotopic Molecular Weight

226.084123551

IUPAC Name

3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid

Traditional Name

3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C(C)(CO)C(O)=O

InChI Identifier

InChI=1S/C11H14O5/c1-11(6-12,10(14)15)7-3-4-9(16-2)8(13)5-7/h3-5,12-13H,6H2,1-2H3,(H,14,15)

InChI Key

IEKBDVXXPKAGDB-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
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Monocyclic benzene moiety
Hydroxy acid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137727)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.04 g/L	ALOGPS
logP	1.07	ALOGPS
logP	0.97	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.66 m³·mol⁻¹	ChemAxon
Polarizability	22.42 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

HMDB0137727

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid (CFc000118136)

MOL for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

3D MOL for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

3D SDF for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

3D-SDF for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

PDB for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

3D PDB for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

SMILES for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

INCHI for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

Structure for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)

3D Structure for CFc000118136 (3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid)