ChemFOnt: Showing chemical card for 9,10-Epoxystearic acid (CFc000227153)

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

CFc000227153

Molecule Identification

Common Name

9,10-Epoxystearic acid

Definition

9,10-epoxystearate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on 9,10-epoxystearate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Epoxystearic acid	ChEBI
8-(3-Octyloxiran-2-yl)octanoic acid	ChEBI, HMDB
9,10-Epoxyoctadecanoic acid	ChEBI, MeSH, HMDB
8-(3-Octyloxiran-2-yl)octanoate	Generator, HMDB
9,10-Epoxyoctadecanoate	Generator, HMDB
9,10-Epoxystearic acid, potassium salt	MeSH, HMDB
cis-9,10-Epoxystearic acid	MeSH, HMDB
9,10-Epoxystearic acid, (trans)-isomer	MeSH, HMDB
9,10-Epoxystearic acid, 14C-acid	MeSH, HMDB
9,10-Epoxystearic acid, ammonium salt	MeSH, HMDB
9,10-Epoxystearic acid, (cis)-isomer	MeSH, HMDB
9,10-Epoxystearic acid, sodium salt	MeSH, HMDB
9,10-Epoxystearate	Generator

Chemical Formula

C₁₈H₃₄O₃

Average Molecular Weight

298.4608

Monoisotopic Molecular Weight

298.250794954

IUPAC Name

8-(3-octyloxiran-2-yl)octanoic acid

Traditional Name

9R,10S-epoxy-stearic acid

CAS Registry Number

2443-39-2

SMILES

CCCCCCCCC1OC1CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChI Key

IMYZYCNQZDBZBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
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

long-chain fatty acid (CHEBI:85661 )
epoxy fatty acid (CHEBI:85661 )

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	0.00041 g/L	ALOGPS
logP	6.55	ALOGPS
logP	5.85	ChemAxon
logS	-5.9	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	15	ChemAxon
Refractivity	85.81 m³·mol⁻¹	ChemAxon
Polarizability	38.62 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

HMDB0251883

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030637

KNApSAcK ID

Not Available

Chemspider ID

15081

KEGG Compound ID

C19418

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

85661

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,10-Epoxystearic acid (CFc000227153)

MOL for CFc000227153 (9,10-Epoxystearic acid)

3D MOL for CFc000227153 (9,10-Epoxystearic acid)

3D SDF for CFc000227153 (9,10-Epoxystearic acid)

3D-SDF for CFc000227153 (9,10-Epoxystearic acid)

PDB for CFc000227153 (9,10-Epoxystearic acid)

3D PDB for CFc000227153 (9,10-Epoxystearic acid)

SMILES for CFc000227153 (9,10-Epoxystearic acid)

INCHI for CFc000227153 (9,10-Epoxystearic acid)

Structure for CFc000227153 (9,10-Epoxystearic acid)

3D Structure for CFc000227153 (9,10-Epoxystearic acid)