ChemFOnt: Showing chemical card for 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid (CFc000022525)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:53 UTC

Chemfont ID

CFc000022525

Molecule Identification

Common Name

3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid

Definition

3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-methoxypropionate	Generator
3-(3,4-Dihydroxyphenyl)-2-methoxypropanoate	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid

Traditional Name

3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)

InChI Key

YNFNAIPTIVRKBR-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
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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: HMDB0041663)
Cytoplasm (HMDB: HMDB0041663)

Source

Exogenous

Exogenous (HMDB: HMDB0041663)

Food

Food (HMDB: HMDB0041663)

Endogenous

Plant

Plant (HMDB: HMDB0041663)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041663)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.63 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.22	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.17 m³·mol⁻¹	ChemAxon
Polarizability	20.36 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

HMDB0041663

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029821

KNApSAcK ID

Not Available

Chemspider ID

35015213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753180

PDB ID

Not Available

ChEBI ID

174082

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid (CFc000022525)

MOL for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D MOL for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D SDF for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D-SDF for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

PDB for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D PDB for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

SMILES for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

INCHI for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

Structure for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

3D Structure for CFc000022525 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)