ChemFOnt: Showing chemical card for 9,10-Epoxy-12-octadecenoic acid (CFc000227152)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:59 UTC

Chemfont ID

CFc000227152

Molecule Identification

Common Name

9,10-Epoxy-12-octadecenoic acid

Definition

9,10-Epoxy-12-octadecenoic acid 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. Based on a literature review a small amount of articles have been published on 9,10-Epoxy-12-octadecenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Epoxy-12-octadecenoate	Generator
8-[3-(Oct-2-en-1-yl)oxiran-2-yl]octanoate	HMDB
9,10-Epoxy-12-octadecenoic acid, (2alpha,3alpha(Z))-isomer	HMDB
9,10-Epoxy-12-octadecenoic acid	MeSH

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.451

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

8-[3-(oct-2-en-1-yl)oxiran-2-yl]octanoic acid

Traditional Name

8-[3-(oct-2-en-1-yl)oxiran-2-yl]octanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC1OC1CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)

InChI Key

FBUKMFOXMZRGRB-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
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

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	0.0005 g/L	ALOGPS
logP	6.35	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	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	14	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	37.61 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

HMDB0247616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1929

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,10-Epoxy-12-octadecenoic acid (CFc000227152)

MOL for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

3D MOL for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

3D SDF for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

3D-SDF for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

PDB for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

3D PDB for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

SMILES for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

INCHI for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

Structure for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)

3D Structure for CFc000227152 (9,10-Epoxy-12-octadecenoic acid)