ChemFOnt: Showing chemical card for 12(13)-epoxy-6Z,9Z-octadecadienoic acid (CFc000042700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:21 UTC

Chemfont ID

CFc000042700

Molecule Identification

Common Name

12(13)-epoxy-6Z,9Z-octadecadienoic acid

Definition

12(13)-epoxy-6Z,9Z-octadecadienoic acid is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 12(13)-epoxy-6Z,9Z-octadecadienoic acid is considered to be practically insoluble (in water) and acidic. 12(13)-epoxy-6Z,9Z-octadecadienoic acid is an octadecanoid lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g- 12(13)-Epode	Generator
Γ- 12(13)-epode	Generator
12(13)-Epoxy-6Z,9Z-octadecadienoate	Generator

Chemical Formula

C₁₈H₃₀O₃

Average Molecular Weight

294.435

Monoisotopic Molecular Weight

294.219494826

IUPAC Name

(6Z,9Z)-11-(3-pentyloxiran-2-yl)undeca-6,9-dienoic acid

Traditional Name

gamma- 12(13)-EpODE

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC(O)=O)=C(/[H])CC([H])=C([H])CC1OC1CCCCC

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/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8-

InChI Key

TVHXKPMFCYEQTM-YMVJEYMASA-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

Other Octadecanoids (LMFA02000044 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062288)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00086 g/L	ALOGPS
logP	5.77	ALOGPS
logP	5.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.92	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	35.91 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

HMDB0062288

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

Not Available

METLIN ID

Not Available

PubChem Compound

16061065

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-6Z,9Z-octadecadienoic acid (CFc000042700)

MOL for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

3D MOL for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

3D SDF for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

3D-SDF for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

PDB for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

3D PDB for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

SMILES for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

INCHI for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

Structure for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)

3D Structure for CFc000042700 (12(13)-epoxy-6Z,9Z-octadecadienoic acid)