ChemFOnt: Showing chemical card for 2-Methyl-4-oxopentanedioic acid (CFc000020341)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:41 UTC

Chemfont ID

CFc000020341

Molecule Identification

Common Name

2-Methyl-4-oxopentanedioic acid

Definition

2-Methyl-4-oxopentanedioic acid is found in fruits. 2-Methyl-4-oxopentanedioic acid is a constituent of Tamarindus indica (tamarind).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-4-oxopentanedioate	Generator
2-Methyl-4-oxo-pentanedioic acid	HMDB
2-Methyl-4-oxoglutaric acid	HMDB

Chemical Formula

C₆H₈O₅

Average Molecular Weight

160.1247

Monoisotopic Molecular Weight

160.037173366

IUPAC Name

2-methyl-4-oxopentanedioic acid

Traditional Name

2-methyl-4-oxopentanedioic acid

CAS Registry Number

55601-64-4

SMILES

CC(CC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)

InChI Key

AVSMSTWODLACGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Branched fatty acid
Short-chain keto acid
Methyl-branched fatty acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Fatty acyl
Alpha-hydroxy ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039447)
Cytoplasm (HMDB: HMDB0039447)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039447)

Source

Exogenous

Exogenous (HMDB: HMDB0039447)

Food

Food (HMDB: HMDB0039447)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039447)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039447)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	29 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	0.43	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.46 m³·mol⁻¹	ChemAxon
Polarizability	13.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039447

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019046

KNApSAcK ID

Not Available

Chemspider ID

9237826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11062673

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-4-oxopentanedioic acid (CFc000020341)

MOL for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

3D MOL for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

3D SDF for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

3D-SDF for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

PDB for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

3D PDB for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

SMILES for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

INCHI for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

Structure for CFc000020341 (2-Methyl-4-oxopentanedioic acid)

3D Structure for CFc000020341 (2-Methyl-4-oxopentanedioic acid)