ChemFOnt: Showing chemical card for 12,13-Epoxy-9,15-octadecadienoic acid (CFc000012289)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:19 UTC

Chemfont ID

CFc000012289

Molecule Identification

Common Name

12,13-Epoxy-9,15-octadecadienoic acid

Definition

12,13-Epoxy-9,15-octadecadienoic acid is isolated from roots of rice plant Fukuyuk

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12,13-Epoxy-9,15-octadecadienoate	Generator
(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoate	HMDB

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.429

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

Traditional Name

(9E)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid

CAS Registry Number

88159-18-6

SMILES

CC\C=C/CC1OC1C\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8+

InChI Key

BKKGUKSHPCTUGE-GSRSKSEFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031088)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031088)

Source

Endogenous

Endogenous (HMDB: HMDB0031088)

Animal

Animal (HMDB: HMDB0031088)

Exogenous

Food

Food (HMDB: HMDB0031088)

Exogenous (HMDB: HMDB0031088)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031088)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031088)

Lipid metabolism pathway (HMDB: HMDB0031088)

Cellular process

Cell signaling (HMDB: HMDB0031088)

Biochemical process

Lipid transport (HMDB: HMDB0031088)

Role

Biological role

Energy source (HMDB: HMDB0031088)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031088)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00088 g/L	ALOGPS
logP	5.78	ALOGPS
logP	5.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.99	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	36.52 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

HMDB0031088

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003093

KNApSAcK ID

Not Available

Chemspider ID

35013313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751130

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 12,13-Epoxy-9,15-octadecadienoic acid (CFc000012289)

MOL for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

3D MOL for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

3D SDF for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

3D-SDF for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

PDB for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

3D PDB for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

SMILES for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

INCHI for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

Structure for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)

3D Structure for CFc000012289 (12,13-Epoxy-9,15-octadecadienoic acid)