ChemFOnt: Showing chemical card for Methyl linoleate (CFc000015453)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:37 UTC

Chemfont ID

CFc000015453

Molecule Identification

Common Name

Methyl linoleate

Definition

Methyl linoleate 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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl linoleic acid	Generator
(Z,Z)-9,12-Octadecadienoic acid methyl ester	HMDB
9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester	HMDB
9,12-Octadecadienoic acid (Z,Z)-, methyl ester	HMDB
9,12-Octadecadienoic acid, methyl ester	HMDB
9,12-Octadecadienoic acid, methyl ester, (Z,Z)	HMDB
cis-9,cis-12-Octadecadienoic acid, methyl ester	HMDB
cis-Linoleic acid methyl ester	HMDB
Linoleic acid methyl ester	HMDB, MeSH
Linoleic acid, methyl ester	HMDB
Linoleic acid, methyl ester (8ci)	HMDB
Linoleic acid,methyl ester	HMDB
Methyl (9Z,12Z)-9,12-octadecadienoate	HMDB
Methyl (9Z,12Z)-octadeca-9,12-dienoate	HMDB
Methyl (Z,Z)-9,12-octadecadienoate	HMDB
Methyl (Z,Z)-9,12-octadienoate	HMDB
Methyl 9-cis,12-cis-octadecadienoate	HMDB
Methyl cis,cis-9, 12-octadecadienoate	HMDB
Methyl cis,cis-9,12-octadecadienoate	HMDB
Methyl ester(Z,Z)-9,12-octadecadienoic acid	HMDB
Methyl lineoleate	HMDB
Methyl linolate	HMDB
Methyl linoleate, native	HMDB
Methyl octadeca-9,12-dienoate	HMDB
Methyl octadecadienoate	HMDB
Natural methyl linoleate	HMDB
Methyl linoleate, (e,e)-isomer	MeSH
Methyl linoleate, (e,Z)-isomer	MeSH
Methyl linoleate, 1-(14)C-labeled, (Z,Z)-isomer	MeSH
Methyl linoleate, (Z,e)-isomer	MeSH

Chemical Formula

C₁₉H₃₄O₂

Average Molecular Weight

294.4721

Monoisotopic Molecular Weight

294.255880332

IUPAC Name

methyl (9E,12Z)-octadeca-9,12-dienoate

Traditional Name

methyl (9E,12Z)-octadeca-9,12-dienoate

CAS Registry Number

112-63-0

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+

InChI Key

WTTJVINHCBCLGX-QEFCTBRHSA-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
Fatty acid methyl ester
Fatty acid ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Bland

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034381)
Membrane (HMDB: HMDB0034381)

Source

Exogenous

Exogenous (HMDB: HMDB0034381)

Food

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Spice

Cloves (FooDB: FOOD00179)
White mustard (FooDB: FOOD00413)

Herb

Soft-necked garlic (FooDB: FOOD00850)

Endogenous

Endogenous (HMDB: HMDB0034381)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.1e-05 g/L	ALOGPS
logP	6.95	ALOGPS
logP	6.57	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	93.29 m³·mol⁻¹	ChemAxon
Polarizability	37.45 Å³	ChemAxon
Number of Rings	0	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012761

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

5462988

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Methyl linoleate (CFc000015453)

MOL for CFc000015453 (Methyl linoleate)

3D MOL for CFc000015453 (Methyl linoleate)

3D SDF for CFc000015453 (Methyl linoleate)

3D-SDF for CFc000015453 (Methyl linoleate)

PDB for CFc000015453 (Methyl linoleate)

3D PDB for CFc000015453 (Methyl linoleate)

SMILES for CFc000015453 (Methyl linoleate)

INCHI for CFc000015453 (Methyl linoleate)

Structure for CFc000015453 (Methyl linoleate)

3D Structure for CFc000015453 (Methyl linoleate)