ChemFOnt: Showing chemical card for 3-(2-hydroxyphenyl)butanoic acid (CFc000121428)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:05 UTC

Chemfont ID

CFc000121428

Molecule Identification

Common Name

3-(2-hydroxyphenyl)butanoic acid

Definition

3-(2-hydroxyphenyl)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-phenylbutanoic acid. It is generated by cyp2c8 enzyme via an o-hydroxylation-of-monosubstituted-benzene reaction. This o-hydroxylation-of-monosubstituted-benzene occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Hydroxyphenyl)butanoate	Generator

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Weight

180.203

Monoisotopic Molecular Weight

180.078644246

IUPAC Name

3-(2-hydroxyphenyl)butanoic acid

Traditional Name

3-(2-hydroxyphenyl)butanoic acid

CAS Registry Number

None

SMILES

CC(CC(O)=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C10H12O3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)

InChI Key

VJZNRJAXRNUAML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141019)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.72 g/L	ALOGPS
logP	1.6	ALOGPS
logP	2.04	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.5 m³·mol⁻¹	ChemAxon
Polarizability	18.29 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

HMDB0141019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093234

KNApSAcK ID

Not Available

Chemspider ID

37499818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12318880

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-hydroxyphenyl)butanoic acid (CFc000121428)

MOL for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

3D MOL for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

3D SDF for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

3D-SDF for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

PDB for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

3D PDB for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

SMILES for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

INCHI for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

Structure for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)

3D Structure for CFc000121428 (3-(2-hydroxyphenyl)butanoic acid)