Bovine Metabolome Database: Showing metabocard for Linolelaidic acid (BMDB0109638)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-31 16:40:37 UTC

Update Date

2020-04-14 21:05:45 UTC

BMDB ID

BMDB0109638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Linolelaidic acid

Description

Linoelaidic acid, also known as linoelaidate, 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 Linoelaidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
18:2, N-6,9 all-trans	ChEBI
9E,12E-Octadecadienoic acid	ChEBI
C18:2, N-6,9 all-trans	ChEBI
trans-9,trans-12-Linoleic acid	ChEBI
9E,12E-Octadecadienoate	Generator
trans-9,trans-12-Linoleate	Generator
Linoelaidate	Generator
(9E,12E)-9,12-Octadecadienoate	HMDB
(9E,12E)-9,12-Octadecadienoic acid	HMDB
9,12-Octadecadienoic acid	MeSH, HMDB
Linoleic acid	MeSH, HMDB
Linoleic acid, (Z,Z)-isomer, 14C-labeled	MeSH, HMDB
Linolelaidic acid	MeSH, HMDB
cis,cis-9,12-Octadecadienoic acid	MeSH, HMDB
Linoleic acid, (e,e)-isomer	MeSH, HMDB
Linoleic acid, (Z,Z)-isomer	MeSH, HMDB
Linoleic acid, ammonium salt, (Z,Z)-isomer	MeSH, HMDB
Linoleic acid, potassium salt, (Z,Z)-isomer	MeSH, HMDB
Linoelaidic acid, (e,Z)-isomer	MeSH, HMDB
9 trans,12 trans Octadecadienoic acid	MeSH, HMDB
Linoleic acid, sodium salt, (e,e)-isomer	MeSH, HMDB
Linoleic acid, sodium salt, (Z,Z)-isomer	MeSH, HMDB
Acid, 9,12-octadecadienoic	MeSH, HMDB
trans,trans-9,12-Octadecadienoic acid	MeSH, HMDB
Linoleic acid, (Z,e)-isomer	MeSH, HMDB
9,12 Octadecadienoic acid	MeSH, HMDB
Linoleic acid, calcium salt, (Z,Z)-isomer	MeSH, HMDB
9-trans,12-trans-Octadecadienoic acid	MeSH, HMDB
Linoleate	MeSH, HMDB, Generator

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.4455

Monoisotopic Molecular Weight

280.240230268

IUPAC Name

(9E,12E)-octadeca-9,12-dienoic acid

Traditional Name

linoelaidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

InChI Key

OYHQOLUKZRVURQ-AVQMFFATSA-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
Long-chain fatty acid
Fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-6 fatty acid (CHEBI:75108 )
octadecadienoic acid (CHEBI:75108 )
Unsaturated fatty acids (LMFA01030123 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.06	ALOGPS
logP	6.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	88.52 m³·mol⁻¹	ChemAxon
Polarizability	35.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Adipose Tissue

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details
Adipose Tissue	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	C. Mapiye, T.D.Tu...	details