ChemFOnt: Showing chemical card for 3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid (CFc000112858)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:14 UTC

Chemfont ID

CFc000112858

Molecule Identification

Common Name

3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid

Definition

3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic 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
3-(3,5-Dihydroxyphenyl)-2-oxopropanoate	Generator

Chemical Formula

C₉H₈O₅

Average Molecular Weight

196.158

Monoisotopic Molecular Weight

196.037173358

IUPAC Name

3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid

Traditional Name

3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H8O5/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,10-11H,3H2,(H,13,14)

InChI Key

QTFICVDVUDQTCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Phenylpyruvate
3-phenylpropanoic-acid
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alpha-keto acid
Keto acid
Alpha-hydroxy ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132449)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.29	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.67 m³·mol⁻¹	ChemAxon
Polarizability	17.68 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

HMDB0132449

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089662

KNApSAcK ID

Not Available

Chemspider ID

74852970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836666

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid (CFc000112858)

MOL for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

3D MOL for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

3D SDF for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

3D-SDF for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

PDB for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

3D PDB for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

SMILES for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

INCHI for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

Structure for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)

3D Structure for CFc000112858 (3-(3,5-dihydroxyphenyl)-2-oxopropanoic acid)