ChemFOnt: Showing chemical card for Cis,trans-muconate (CFc000043073)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:56 UTC

Chemfont ID

CFc000043073

Molecule Identification

Common Name

Cis,trans-muconate

Definition

Cis,trans-muconate is also known as (e,Z)-Muconate or cis,trans-1,3-Butadiene-1,4-dicarboxylate. Cis,trans-muconate is considered to be soluble (in water) and acidic condition. It can be found in Pseudomonas and Escherichia (https://link.springer.com/article/10.1007/BF00250491).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Butadiene-1,4-dicarboxylic acid	ChEBI
2,4-Hexadienedioic acid	ChEBI
Butadiene-1,4-dicarboxylic acid	ChEBI
1,3-Butadiene-1,4-dicarboxylate	Generator
2,4-Hexadienedioate	Generator
Butadiene-1,4-dicarboxylate	Generator
Muconate	Generator
cis,trans-Muconic acid	Generator

Chemical Formula

C₆H₆O₄

Average Molecular Weight

142.11

Monoisotopic Molecular Weight

142.026608673

IUPAC Name

hexa-2,4-dienedioic acid

Traditional Name

2,4-hexadienedioic acid

CAS Registry Number

505-70-4

SMILES

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

InChI Identifier

InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)

InChI Key

TXXHDPDFNKHHGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexadienedioic acid (CHEBI:38407 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062661)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.48 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.49	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.93 m³·mol⁻¹	ChemAxon
Polarizability	12.8 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

HMDB0062704

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Muconic acid

METLIN ID

Not Available

PubChem Compound

310

PDB ID

Not Available

ChEBI ID

38407

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cis,trans-muconate (CFc000043073)

MOL for CFc000043073 (Cis,trans-muconate)

3D MOL for CFc000043073 (Cis,trans-muconate)

3D SDF for CFc000043073 (Cis,trans-muconate)

3D-SDF for CFc000043073 (Cis,trans-muconate)

PDB for CFc000043073 (Cis,trans-muconate)

3D PDB for CFc000043073 (Cis,trans-muconate)

SMILES for CFc000043073 (Cis,trans-muconate)

INCHI for CFc000043073 (Cis,trans-muconate)

Structure for CFc000043073 (Cis,trans-muconate)

3D Structure for CFc000043073 (Cis,trans-muconate)