ChemFOnt: Showing chemical card for 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid (CFc000020321)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:39 UTC

Chemfont ID

CFc000020321

Molecule Identification

Common Name

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid

Definition

2-Hydroxy-3-(4-methoxyphenyl)propanoic acid is found in cereals and cereal products. 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid is a constituent of wheat, rye (Secale cereale), and barley (Hordeum vulgore).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-(4-methoxyphenyl)propanoate	Generator
2-Hydroxy-4'-methoxyphloretate	Generator

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

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

Traditional Name

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

CAS Registry Number

28030-15-1

SMILES

COC1=CC=C(CC(O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)

InChI Key

GEDLJGYFEOYKEG-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
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039427)
Cytoplasm (HMDB: HMDB0039427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039427)

Source

Exogenous

Exogenous (HMDB: HMDB0039427)

Food

Food (HMDB: HMDB0039427)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rye (FooDB: FOOD00169)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0039427)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039427)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.02 g/L	ALOGPS
logP	0.92	ALOGPS
logP	1.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.92 m³·mol⁻¹	ChemAxon
Polarizability	19.8 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

HMDB0039427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019022

KNApSAcK ID

Not Available

Chemspider ID

14060380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14868260

PDB ID

Not Available

ChEBI ID

173970

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid (CFc000020321)

MOL for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D MOL for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D SDF for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

PDB for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D PDB for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

SMILES for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

INCHI for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

Structure for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D Structure for CFc000020321 (2-Hydroxy-3-(4-methoxyphenyl)propanoic acid)