ChemFOnt: Showing chemical card for 3-(2,4-Dihydroxyphenyl)propanoic acid (CFc000106795)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:22 UTC

Chemfont ID

CFc000106795

Molecule Identification

Common Name

3-(2,4-Dihydroxyphenyl)propanoic acid

Definition

3-(2,4-Dihydroxyphenyl)propanoic 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. 3-(2,4-Dihydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). BioTransformer predicts that 3-(2,4-dihydroxyphenyl)propanoic acid is a product of 3-(2,4-dihydroxyphenyl)prop-2-enoic acid metabolism via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction occurring in human gut microbiota and catalyzed by the abkar1 enzyme (PMID: 30612223 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)propanoate	Generator
3-(24-Dihydroxyphenyl)propionic acid	HMDB
3-(24-Dihydroxyphenyl)propionate	HMDB
3-(2,4-Dihydroxyphenyl)propionic acid	HMDB
DPPA acid	HMDB
2,4-Dihydroxy-beta-phenylpropanoic acid	HMDB
2,4-Dihydroxy-beta-phenylpropionic acid	HMDB
2,4-Dihydroxy-β-phenylpropanoic acid	HMDB
2,4-Dihydroxy-β-phenylpropionic acid	HMDB
2,4-Dihydroxybenzenepropanoic acid	HMDB
2,4-Dihydroxybenzenepropionic acid	HMDB
2,4-Dihydroxyhydrocinnamic acid	HMDB
2,4-Dihydroxyphenylpropanoic acid	HMDB
2,4-Dihydroxyphenylpropionic acid	HMDB
3-(2,4-Dihydroxyphenyl)propanoic acid	HMDB

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.1733

Monoisotopic Molecular Weight

182.057908808

IUPAC Name

3-(2,4-dihydroxyphenyl)propanoic acid

Traditional Name

3-(2,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

5631-68-5

SMILES

OC(=O)CCC1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 29808030)

Source

Endogenous

Endogenous (HMDB: HMDB0126386)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.22 g/L	ALOGPS
logP	0.99	ALOGPS
logP	1.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.93 m³·mol⁻¹	ChemAxon
Polarizability	17.76 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

HMDB0126386

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085261

KNApSAcK ID

Not Available

Chemspider ID

87007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2,4-Dihydroxyphenyl)propanoic acid (CFc000106795)

MOL for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

3D MOL for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

3D SDF for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

3D-SDF for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

PDB for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

3D PDB for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

SMILES for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

INCHI for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

Structure for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)

3D Structure for CFc000106795 (3-(2,4-Dihydroxyphenyl)propanoic acid)