Showing chemical card for 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid (CFc000105619)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:38 UTC

Chemfont ID

CFc000105619

Molecule Identification

Common Name

2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

Definition

2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propane-1,2-dione. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

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

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INCHI for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

InChI=1S/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)

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Structure for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

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3D Structure for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

Synonyms

Value	Source
2-oxo-3-(3,4,5-Trihydroxyphenyl)propanoate	Generator

Chemical Formula

C₉H₈O₆

Average Molecular Weight

212.157

Monoisotopic Molecular Weight

212.032087978

IUPAC Name

2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

Traditional Name

2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)

InChI Key

NDUHWAKMXZOUFX-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

Phenylpropanoic acids
Pyrogallols and derivatives
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Alpha-keto acids and derivatives
Alpha-hydroxy ketones
Polyols
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives

Substituents

Phenylpyruvate
3-phenylpropanoic-acid
Benzenetriol
Pyrogallol derivative
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
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125210)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.13 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.99	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.36	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.65 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

HMDB0125210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084124

KNApSAcK ID

Not Available

Chemspider ID

74851665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831742

PDB ID

Not Available

ChEBI ID

190906

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid (CFc000105619)

MOL for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

3D MOL for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

3D SDF for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

3D-SDF for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

PDB for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

3D PDB for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

SMILES for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

INCHI for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

Structure for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)

3D Structure for CFc000105619 (2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid)