ChemFOnt: Showing chemical card for 2-benzyl-2-hydroxypropanedioic acid (CFc000122589)

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

CFc000122589

Molecule Identification

Common Name

2-benzyl-2-hydroxypropanedioic acid

Definition

2-benzyl-2-hydroxypropanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-benzyl-2-hydroxybutanedioic 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
Benzyltartronate	Generator
2-Benzyl-2-hydroxypropanedioate	Generator

Chemical Formula

C₁₀H₁₀O₅

Average Molecular Weight

210.185

Monoisotopic Molecular Weight

210.052823422

IUPAC Name

2-benzyl-2-hydroxypropanedioic acid

Traditional Name

2-benzyl-2-hydroxypropanedioic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H10O5/c11-8(12)10(15,9(13)14)6-7-4-2-1-3-5-7/h1-5,15H,6H2,(H,11,12)(H,13,14)

InChI Key

GHQOUFDDPQNBDR-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
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Tertiary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142180)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	31.6 g/L	ALOGPS
logP	0.33	ALOGPS
logP	1.04	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	2.42	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.66 m³·mol⁻¹	ChemAxon
Polarizability	19.43 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

HMDB0142180

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093360

KNApSAcK ID

Not Available

Chemspider ID

10467313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23423236

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzyl-2-hydroxypropanedioic acid (CFc000122589)

MOL for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

3D MOL for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

3D SDF for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

3D-SDF for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

PDB for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

3D PDB for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

SMILES for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

INCHI for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

Structure for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)

3D Structure for CFc000122589 (2-benzyl-2-hydroxypropanedioic acid)