ChemFOnt: Showing chemical card for 3-Hydroxy-4-methoxyphenyllactic acid (CFc000022526)

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

CFc000022526

Molecule Identification

Common Name

3-Hydroxy-4-methoxyphenyllactic acid

Definition

3-Hydroxy-4-methoxyphenyllactic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-4-methoxyphenyllactate	Generator
2-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoate	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

COC1=CC=C(CC(O)C(O)=O)C=C1O

InChI Identifier

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

InChI Key

UIQJPTIJLALAGB-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
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Alpha-hydroxy acid
Secondary alcohol
Ether
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 19415668)

Cellular substructure

Extracellular (HMDB: HMDB0041665)
Cytoplasm (HMDB: HMDB0041665)

Source

Exogenous

Exogenous (HMDB: HMDB0041665)

Food

Food (HMDB: HMDB0041665)

Endogenous

Plant

Plant (HMDB: HMDB0041665)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041665)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.63 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.72	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.8	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	51.9 m³·mol⁻¹	ChemAxon
Polarizability	20.68 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

HMDB0041665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029823

KNApSAcK ID

Not Available

Chemspider ID

35015214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21677754

PDB ID

Not Available

ChEBI ID

174083

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxy-4-methoxyphenyllactic acid (CFc000022526)

MOL for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

3D MOL for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

3D SDF for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

3D-SDF for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

PDB for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

3D PDB for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

SMILES for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

INCHI for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

Structure for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)

3D Structure for CFc000022526 (3-Hydroxy-4-methoxyphenyllactic acid)