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Showing metabocard for Methyl linoleate (BMDB0109662)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:24 UTC
Update Date2020-05-05 18:40:49 UTC
BMDB IDBMDB0109662
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl linoleate
DescriptionMethyl 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. Based on a literature review a significant number of articles have been published on Methyl linoleate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-O-Methyl-(9Z,12Z)-octadecadienoateChEBI
Linoleic acid methyl esterChEBI
Methyl 9-cis,12-cis-octadecadienoateChEBI
1-O-Methyl-(9Z,12Z)-octadecadienoic acidGenerator
Linoleate methyl esterGenerator
Methyl 9-cis,12-cis-octadecadienoic acidGenerator
Methyl linoleic acidGenerator
1-O-Methyl (9Z,12Z)-octadecadienoateHMDB
1-O-Methyl (9Z,12Z)-octadecadienoic acidHMDB
Methyl linoleate, (Z,e)-isomerHMDB
Methyl linoleate, 1-(14)C-labeled, (Z,Z)-isomerHMDB
Methyl linoleate, (e,Z)-isomerHMDB
Methyl linoleate, (e,e)-isomerHMDB
(9Z,12Z)-9,12-Octadecadienoic acid methyl esterHMDB
(9Z,12Z)-Octadecadienoic acid methyl esterHMDB
(Z,Z)-9,12-Octadecadienoic acid methyl esterHMDB
Methyl (9Z,12Z)-octadeca-9,12-dienoateHMDB
Methyl (9Z,12Z)-octadecadienoateHMDB
Methyl (Z,Z)-9,12-octadecadienoateHMDB
Methyl cis,cis-9,12-octadecadienoateHMDB
Methyl cis-9,cis-12 linoleateHMDB
Methyl cis-9,cis-12-octadecadienoateHMDB
Methyl octadec-9,12-dienoateHMDB
Methyl linoleateHMDB
Chemical FormulaC19H34O2
Average Molecular Weight294.4721
Monoisotopic Molecular Weight294.255880332
IUPAC Namemethyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Namemethyl linoleate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/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 KeyWTTJVINHCBCLGX-NQLNTKRDSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.95ALOGPS
logP6.57ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity93.29 m³·mol⁻¹ChemAxon
Polarizability37.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-001j-9600000000-a791ce5d57e2c9865a43View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0090000000-135ec398fe08f292b8cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-4590000000-4fb4c6d3653c76835862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rl-8950000000-7a00ea1019fa5ce9dd78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3390000000-5b7cf5465ccc9473b8e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9520000000-fcc996dac4de8256585fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apm-9000000000-65f2ad7eab0843dd7de9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0090000000-6e2818910e3b1bba7c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1090000000-08c19eb9f4800067800bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9330000000-766211cd091c6a0f9f08View in MoNA
MSMass Spectrum (Electron Ionization)splash10-05o1-9300000000-265bc399b065640c1fefView in MoNA
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0034381
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00030757
Chemspider ID4447491
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5284421
PDB IDNot Available
ChEBI ID69080
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available