ChemFOnt: Showing chemical card for 3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid (CFc000121376)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:01 UTC

Chemfont ID

CFc000121376

Molecule Identification

Common Name

3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid

Definition

3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4-(2-methylpropyl)phenyl]propanoic acid. It is generated by cyp2c8 and cyp2c9 enzymes via a hydroxylation-of-terminal-methyl reaction. This hydroxylation-of-terminal-methyl occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-2-[4-(2-methylpropyl)phenyl]propanoate	Generator

Chemical Formula

C₁₃H₁₈O₃

Average Molecular Weight

222.284

Monoisotopic Molecular Weight

222.12559444

IUPAC Name

3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid

Traditional Name

3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid

CAS Registry Number

None

SMILES

CC(C)CC1=CC=C(C=C1)C(CO)C(O)=O

InChI Identifier

InChI=1S/C13H18O3/c1-9(2)7-10-3-5-11(6-4-10)12(8-14)13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)

InChI Key

GSVPDLNMVPXACN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0140967)

Source

Endogenous

Endogenous (HMDB: HMDB0140967)

Animal

Animal (HMDB: HMDB0140967)

Exogenous

Food

Food (HMDB: HMDB0140967)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0140967)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0140967)

Lipid metabolism pathway (HMDB: HMDB0140967)

Cellular process

Cell signaling (HMDB: HMDB0140967)

Biochemical process

Lipid transport (HMDB: HMDB0140967)

Role

Biological role

Energy source (HMDB: HMDB0140967)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.56	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-2.7	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	5	ChemAxon
Refractivity	62.51 m³·mol⁻¹	ChemAxon
Polarizability	24.71 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

HMDB0140967

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093218

KNApSAcK ID

Not Available

Chemspider ID

158681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182443

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-[4-(2-methylpropyl)phenyl]propanoic acid (CFc000121376)

MOL for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

3D MOL for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

3D SDF for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

3D-SDF for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

PDB for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

3D PDB for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

SMILES for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

INCHI for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

Structure for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)

3D Structure for CFc000121376 (3-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid)