ChemFOnt: Showing chemical card for 2-benzylpropanedioic acid (CFc000122584)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:51 UTC

Chemfont ID

CFc000122584

Molecule Identification

Common Name

2-benzylpropanedioic acid

Definition

2-benzylpropanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-benzylbutanedioic 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-Benzylpropanedioate	Generator
Benzylmalonate	HMDB
2-Benzylmalonate	HMDB

Chemical Formula

C₁₀H₁₀O₄

Average Molecular Weight

194.186

Monoisotopic Molecular Weight

194.057908802

IUPAC Name

2-benzylpropanedioic acid

Traditional Name

2-benzylmalonate

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)

InChI Key

JAEJSNFTJMYIEF-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
Benzenoid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.47 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.26 m³·mol⁻¹	ChemAxon
Polarizability	18.61 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

HMDB0142175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12031

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzylpropanedioic acid (CFc000122584)

MOL for CFc000122584 (2-benzylpropanedioic acid)

3D MOL for CFc000122584 (2-benzylpropanedioic acid)

3D SDF for CFc000122584 (2-benzylpropanedioic acid)

3D-SDF for CFc000122584 (2-benzylpropanedioic acid)

PDB for CFc000122584 (2-benzylpropanedioic acid)

3D PDB for CFc000122584 (2-benzylpropanedioic acid)

SMILES for CFc000122584 (2-benzylpropanedioic acid)

INCHI for CFc000122584 (2-benzylpropanedioic acid)

Structure for CFc000122584 (2-benzylpropanedioic acid)

3D Structure for CFc000122584 (2-benzylpropanedioic acid)