ChemFOnt: Showing chemical card for 2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid (CFc000109782)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:44 UTC

Chemfont ID

CFc000109782

Molecule Identification

Common Name

2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid

Definition

2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoic acid. It is generated by unspecified-gutmicro enzyme via an alpha-oxidation-of-carbxoylic-acid reaction. This alpha-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Methoxy-1-benzofuran-5-yl)-2-oxoacetate	Generator

Chemical Formula

C₁₁H₈O₅

Average Molecular Weight

220.18

Monoisotopic Molecular Weight

220.037173358

IUPAC Name

2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid

Traditional Name

(4-methoxy-1-benzofuran-5-yl)(oxo)acetic acid

CAS Registry Number

None

SMILES

COC1=C(C=CC2=C1C=CO2)C(=O)C(O)=O

InChI Identifier

InChI=1S/C11H8O5/c1-15-10-6-4-5-16-8(6)3-2-7(10)9(12)11(13)14/h2-5H,1H3,(H,13,14)

InChI Key

JMHCDGDUHPYYSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Anisole
Aryl ketone
Alkyl aryl ether
Alpha-keto acid
Benzenoid
Keto acid
Heteroaromatic compound
Alpha-hydroxy ketone
Furan
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129373)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.6	ALOGPS
logP	1.49	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.56 m³·mol⁻¹	ChemAxon
Polarizability	20.48 Å³	ChemAxon
Number of Rings	2	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

HMDB0129373

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088224

KNApSAcK ID

Not Available

Chemspider ID

74852578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835629

PDB ID

Not Available

ChEBI ID

193328

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid (CFc000109782)

MOL for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

3D MOL for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

3D SDF for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

3D-SDF for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

PDB for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

3D PDB for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

SMILES for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

INCHI for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

Structure for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)

3D Structure for CFc000109782 (2-(4-methoxy-1-benzofuran-5-yl)-2-oxoacetic acid)