ChemFOnt: Showing chemical card for 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid (CFc000226423)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:39 UTC

Chemfont ID

CFc000226423

Molecule Identification

Common Name

4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

Definition

4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid, also known as 5(6)-oxido-8,11,14-eicosatrienoic acid or 5,6-EET, belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Based on a literature review very few articles have been published on 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoate	Generator
5,6-Epoxy-8,11,14-eicosatrienoate	HMDB
5(6)-Oxido-8,11,14-eicosatrienoic acid	HMDB
5(6)-Oxidoeicosatrienoic acid	HMDB
5(6)Epoxyeicosatrienoic acid	HMDB
5,6-EET	HMDB
5,6-Epoxy-8,11,14-eicosatrienoic acid, (2alpha,3alpha(2Z,5Z,8Z))-isomer	HMDB
5,6-Epoxy-8,11,14-eicosatrienoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.4663

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

Traditional Name

4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid

CAS Registry Number

81246-84-6

SMILES

CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)

InChI Key

VBQNSZQZRAGRIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Epoxy fatty acids

Alternative Parents

Substituents

Epoxy fatty acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
logP	6.25	ALOGPS
logP	5.65	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4.2	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	14	ChemAxon
Refractivity	98.36 m³·mol⁻¹	ChemAxon
Polarizability	38.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246887

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022895

KNApSAcK ID

Not Available

Chemspider ID

1713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1778

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid (CFc000226423)

MOL for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D MOL for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D SDF for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D-SDF for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

PDB for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D PDB for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

SMILES for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

INCHI for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

Structure for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)

3D Structure for CFc000226423 (4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid)