ChemFOnt: Showing chemical card for 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid (CFc000111835)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:44 UTC

Chemfont ID

CFc000111835

Molecule Identification

Common Name

2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid

Definition

2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium. It is generated by unspecified-gutmicro enzyme via an anthocyanidin-c-ring-fission-pattern3 reaction. This anthocyanidin-c-ring-fission-pattern3 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,4-Dihydroxy-5-methoxyphenyl)acetate	Generator

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.174

Monoisotopic Molecular Weight

198.052823422

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid

Traditional Name

(3,4-dihydroxy-5-methoxyphenyl)acetic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H10O5/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,10,13H,4H2,1H3,(H,11,12)

InChI Key

RGHMGZLQQFVXDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131426)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.09 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.85	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-4.9	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	3	ChemAxon
Refractivity	47.79 m³·mol⁻¹	ChemAxon
Polarizability	18.66 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

HMDB0131426

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15853595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54265256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid (CFc000111835)

MOL for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

3D MOL for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

3D SDF for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

3D-SDF for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

PDB for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

3D PDB for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

SMILES for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

INCHI for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

Structure for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)

3D Structure for CFc000111835 (2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid)