ChemFOnt: Showing chemical card for 4-Hydroxyphenyl-2-propionic acid (CFc000022544)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:54 UTC

Chemfont ID

CFc000022544

Molecule Identification

Common Name

4-Hydroxyphenyl-2-propionic acid

Definition

4-Hydroxyphenyl-2-propionic acid 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. 4-Hydroxyphenyl-2-propionic acid has been detected in multiple biofluids, such as urine and blood (PMID: 20428313 ). Within the cell, 4-hydroxyphenyl-2-propionic acid is primarily located in the cytoplasm.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxyphenyl-2-propionate	Generator
2-HPPA CPD	HMDB
2-(4-Hydroxyphenyl)propionic acid	HMDB
4-Hydroxy-α-methylbenzeneacetic acid	HMDB
2-(4-Hydroxyphenyl)propanoic acid	HMDB
2-(p-Hydroxyphenyl)-propionic acid	HMDB
Methyl 4-hydroxyphenylacetic acid	HMDB
4-Hydroxyhydratropic acid	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

IUPAC Name

2-(4-hydroxyphenyl)propanoic acid

Traditional Name

4-hydroxyhydratropate

CAS Registry Number

938-96-5

SMILES

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

InChI Identifier

InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)

InChI Key

ZHMMPVANGNPCBW-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

2-phenylpropanoic-acid
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

monocarboxylic acid (CHEBI:1868 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19812218)

Excreta

Biofluid or Excreta

Urine (PMID: 19812218)

Cellular substructure

Extracellular (HMDB: HMDB0041683)
Cytoplasm (HMDB: HMDB0041683)

Source

Exogenous

Exogenous (HMDB: HMDB0041683)

Food

Food (HMDB: HMDB0041683)

Endogenous

Plant

Plant (HMDB: HMDB0041683)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041683)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.85	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.08	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	2	ChemAxon
Refractivity	43.92 m³·mol⁻¹	ChemAxon
Polarizability	16.77 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

HMDB0041683

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029844

KNApSAcK ID

Not Available

Chemspider ID

92601

KEGG Compound ID

C03080

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102526

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxyphenyl-2-propionic acid (CFc000022544)

MOL for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

3D MOL for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

3D SDF for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

3D-SDF for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

PDB for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

3D PDB for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

SMILES for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

INCHI for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

Structure for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)

3D Structure for CFc000022544 (4-Hydroxyphenyl-2-propionic acid)