ChemFOnt: Showing chemical card for 3,4-Dihydroxyphenyllactic acid methyl ester (CFc000022523)

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

CFc000022523

Molecule Identification

Common Name

3,4-Dihydroxyphenyllactic acid methyl ester

Definition

3,4-Dihydroxyphenyllactic acid methyl ester is a polyphenol metabolite detected in biological fluids (PMID: 20428313 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxyphenyllactate methyl ester	Generator
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid	HMDB

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

Traditional Name

methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

CAS Registry Number

None

SMILES

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

InChI Identifier

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

InChI Key

NMAOZVAEJYOPOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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: HMDB0041661)
Cytoplasm (HMDB: HMDB0041661)

Source

Exogenous

Exogenous (HMDB: HMDB0041661)

Food

Food (HMDB: HMDB0041661)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041661)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.57 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.72	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.19 m³·mol⁻¹	ChemAxon
Polarizability	20.77 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

HMDB0041661

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029819

KNApSAcK ID

Not Available

Chemspider ID

8760010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10584634

PDB ID

Not Available

ChEBI ID

174081

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dihydroxyphenyllactic acid methyl ester (CFc000022523)

MOL for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D MOL for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D SDF for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D-SDF for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

PDB for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D PDB for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

SMILES for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

INCHI for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

Structure for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)

3D Structure for CFc000022523 (3,4-Dihydroxyphenyllactic acid methyl ester)