ChemFOnt: Showing chemical card for 2-benzyl-2,3-dihydroxybutanedioic acid (CFc000112510)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:43 UTC

Chemfont ID

CFc000112510

Molecule Identification

Common Name

2-benzyl-2,3-dihydroxybutanedioic acid

Definition

2-benzyl-2,3-dihydroxybutanedioic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyl-2,3-dihydroxybutanedioate	Generator

Chemical Formula

C₁₁H₁₂O₆

Average Molecular Weight

240.211

Monoisotopic Molecular Weight

240.063388106

IUPAC Name

2-benzyl-2,3-dihydroxybutanedioic acid

Traditional Name

2-benzyl-2,3-dihydroxybutanedioic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H12O6/c12-8(9(13)14)11(17,10(15)16)6-7-4-2-1-3-5-7/h1-5,8,12,17H,6H2,(H,13,14)(H,15,16)

InChI Key

XOAGCJPTMIRCMN-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
Beta-hydroxy acid
Sugar acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
Tertiary alcohol
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132101)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	31.7 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	0.26	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.55 m³·mol⁻¹	ChemAxon
Polarizability	21.85 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

HMDB0132101

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089625

KNApSAcK ID

Not Available

Chemspider ID

74852951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129650150

PDB ID

Not Available

ChEBI ID

138666

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzyl-2,3-dihydroxybutanedioic acid (CFc000112510)

MOL for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

3D MOL for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

3D SDF for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

3D-SDF for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

PDB for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

3D PDB for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

SMILES for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

INCHI for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

Structure for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)

3D Structure for CFc000112510 (2-benzyl-2,3-dihydroxybutanedioic acid)