ChemFOnt: Showing chemical card for 2-Methylene-4-oxopentanedioic acid (CFc000018681)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:15 UTC

Chemfont ID

CFc000018681

Molecule Identification

Common Name

2-Methylene-4-oxopentanedioic acid

Definition

2-Oxo-4-methylenepentanedioic acid is found in nuts. 2-Oxo-4-methylenepentanedioic acid is found in peanut (Arachis hypogaea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylidene-4-oxopentanedioic acid	Kegg
4-Carboxy-2-oxo-4-pentenoate	Kegg
2-Methylidene-4-oxopentanedioate	Generator
4-Carboxy-2-oxo-4-pentenoic acid	Generator
2-Methylene-4-oxopentanedioate	Generator
2-Methylene-4-oxoglutaric acid	HMDB
g-Methylene-a-ketoglutaric acid	HMDB
2-Methylene-4-oxo-pentanedioate	Generator
2-oxo-4-Methylenepentanedioate	Generator

Chemical Formula

C₆H₆O₅

Average Molecular Weight

158.1088

Monoisotopic Molecular Weight

158.021523302

IUPAC Name

2-methylidene-4-oxopentanedioic acid

Traditional Name

4-methylene-2-oxoglutarate

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)

InChI Key

OARCEFMISOKEKI-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
Alpha-keto acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acyl
Alpha-hydroxy ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

oxo carboxylic acid (CHEBI:1898 )
Dicarboxylic acids (LMFA01170047 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037759)
Cytoplasm (HMDB: HMDB0037759)

Source

Exogenous

Exogenous (HMDB: HMDB0037759)

Food

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.27 g/L	ALOGPS
logP	0.08	ALOGPS
logP	0.34	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-9.8	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	33.26 m³·mol⁻¹	ChemAxon
Polarizability	13 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

HMDB0037759

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019205

KNApSAcK ID

Not Available

Chemspider ID

389673

KEGG Compound ID

C06035

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440813

PDB ID

Not Available

ChEBI ID

1898

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methylene-4-oxopentanedioic acid (CFc000018681)

MOL for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

3D MOL for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

3D SDF for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

3D-SDF for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

PDB for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

3D PDB for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

SMILES for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

INCHI for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

Structure for CFc000018681 (2-Methylene-4-oxopentanedioic acid)

3D Structure for CFc000018681 (2-Methylene-4-oxopentanedioic acid)