ChemFOnt: Showing chemical card for 2-hexyl-3-phenyloxirane-2-carboxylic acid (CFc000114557)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:44 UTC

Chemfont ID

CFc000114557

Molecule Identification

Common Name

2-hexyl-3-phenyloxirane-2-carboxylic acid

Definition

2-hexyl-3-phenyloxirane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2z)-2-(phenylmethylidene)octanoic acid. It is generated by cyp2b6, cyp2c8, cyp2c9, and cyp2e1 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hexyl-3-phenyloxirane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₀O₃

Average Molecular Weight

248.322

Monoisotopic Molecular Weight

248.141244504

IUPAC Name

2-hexyl-3-phenyloxirane-2-carboxylic acid

Traditional Name

2-hexyl-3-phenyloxirane-2-carboxylic acid

CAS Registry Number

None

SMILES

CCCCCCC1(OC1C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H20O3/c1-2-3-4-8-11-15(14(16)17)13(18-15)12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3,(H,16,17)

InChI Key

UPBCHFNWFOWCJS-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
Epoxy fatty acid
Heterocyclic fatty acid
Monocyclic benzene moiety
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0134148)
Cell membrane (HMDB: HMDB0134148)

Organelle

Adiposome (HMDB: HMDB0134148)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0134148)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0134148)

Source

Endogenous

Endogenous (HMDB: HMDB0134148)

Animal

Animal (HMDB: HMDB0134148)

Exogenous

Food

Food (HMDB: HMDB0134148)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0134148)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0134148)

Lipid metabolism pathway (HMDB: HMDB0134148)

Biochemical process

Lipid transport (HMDB: HMDB0134148)

Role

Biological role

Energy source (HMDB: HMDB0134148)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.16	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.8 m³·mol⁻¹	ChemAxon
Polarizability	28.05 Å³	ChemAxon
Number of Rings	2	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

HMDB0134148

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091164

KNApSAcK ID

Not Available

Chemspider ID

74853600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837891

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hexyl-3-phenyloxirane-2-carboxylic acid (CFc000114557)

MOL for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

3D MOL for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

3D SDF for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

3D-SDF for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

PDB for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

3D PDB for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

SMILES for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

INCHI for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

Structure for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)

3D Structure for CFc000114557 (2-hexyl-3-phenyloxirane-2-carboxylic acid)