ChemFOnt: Showing chemical card for 9,10-Epoxy-12,15-octadecadienoic acid (CFc000333149)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:58 UTC

Chemfont ID

CFc000333149

Molecule Identification

Common Name

9,10-Epoxy-12,15-octadecadienoic acid

Definition

Present as a minor component in soybean oil. 9,10-Epoxy-12,15-octadecadienoic acid is found in fats and oils.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9(10)-Epoxy-12Z,15Z-octadecadienoate	HMDB
9(10)-Epoxy-12Z,15Z-octadecadienoic acid	HMDB
a-9(10)-EpODE	HMDB
alpha-9(10)-EpODE	HMDB
Α-9(10)-epode	HMDB
9,10-Epoxy-12,15-octadecadienoate	HMDB

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid

Traditional Name

8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid

CAS Registry Number

36747-82-7

SMILES

CC\C=C/C\C=C/CC1OC1CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3-,10-7-

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000039 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0010220)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010220)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010220)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010220)

Source

Endogenous

Endogenous (HMDB: HMDB0010220)

Animal

Animal (HMDB: HMDB0010220)

Exogenous

Food

Food (HMDB: HMDB0010220)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0010220)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0010220)

Lipid metabolism pathway (HMDB: HMDB0010220)

Biochemical process

Lipid transport (HMDB: HMDB0010220)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010220)

Molecular messenger

Signaling molecule (HMDB: HMDB0010220)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0009 g/L	ALOGPS
logP	5.73	ALOGPS
logP	5.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.62	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	13	ChemAxon
Refractivity	88.04 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0010220

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003106

KNApSAcK ID

Not Available

Chemspider ID

17220743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061060

PDB ID

Not Available

ChEBI ID

88441

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,10-Epoxy-12,15-octadecadienoic acid (CFc000333149)

MOL for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

3D MOL for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

3D SDF for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

3D-SDF for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

PDB for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

3D PDB for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

SMILES for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

INCHI for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

Structure for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)

3D Structure for CFc000333149 (9,10-Epoxy-12,15-octadecadienoic acid)