Showing metabocard for MG(18:2(9Z,12Z)/0:0/0:0) (BMDB0011568)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:55 UTC
Update Date2020-05-11 19:18:42 UTC
BMDB IDBMDB0011568
Secondary Accession Numbers
  • BMDB11568
Metabolite Identification
Common NameMG(18:2(9Z,12Z)/0:0/0:0)
DescriptionMG(18:2(9Z,12Z)/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(18:2(9Z,12Z)/0:0/0:0) is made up of one 9Z,12Z-octadecadienoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-1-MonolinoleinChEBI
(S)-1-O-LinoleoylglycerolChEBI
1-(9Z,12Z)-Octadecadienoyl-sn-glycerolChEBI
1-(9Z,12Z-Octadecadienoyl)-sn-glycerolChEBI
1-Linoleoyl-sn-monoglycerideChEBI
MG (18:2(N-6)/0:0/0:0)ChEBI
sn-1-MonolinoleoylglycerolChEBI
1-(9Z,12Z-Octadecadienoyl)-rac-glycerolHMDB
1-LGHMDB
1-Linoleoyl-glycerolHMDB
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
a-MonoacylglycerolHMDB
alpha-MonoacylglycerolHMDB
MAG(18:2)HMDB
MAG(18:2/0:0)HMDB
MAG(18:2n6/0:0)HMDB
MAG(18:2W6/0:0)HMDB
MG(18:2)HMDB
MG(18:2/0:0)HMDB
MG(18:2n6/0:0)HMDB
MG(18:2W6/0:0)HMDB
1-Monolinoleoyl-rac-glycerolHMDB
Glyceryl linoleic acid monoesterHMDB
MLG CPDHMDB
MonolinoleinHMDB
(9Z,12Z)-2,3-Dihydroxypropyl octadecadienoateHMDB
(±)-2,3-dihydroxypropyl 9(Z),12(Z)-octadecadienoateHMDB
1-Glyceryl linoleateHMDB
1-LinoleylglycerolHMDB
1-MonolinoleinHMDB
1-O-(9Z,12Z-Octadecadienoyl)glycerolHMDB
2,3-Dihydroxypropyl linoleateHMDB
3-O-(9Z,12Z-Octadecadienoyl)glycerolHMDB
Glycerol 1-monolinolateHMDB
alpha-Glyceryl linoleateHMDB
alpha-MonolinoleinHMDB
Α-glyceryl linoleateHMDB
Α-monolinoleinHMDB
Chemical FormulaC21H38O4
Average Molecular Weight354.524
Monoisotopic Molecular Weight354.277009704
IUPAC Name(2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1
InChI KeyWECGLUPZRHILCT-GSNKCQISSA-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
  • 1-acyl-sn-glycerol
  • Monoradylglycerol
  • Monoacylglycerol
  • Fatty acid ester
  • Glycerolipid
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.56ALOGPS
logP5.25ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity105.54 m³·mol⁻¹ChemAxon
Polarizability43.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ul9-9671500000-4e4bb8e87a9cc2319269View 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, Positivesplash10-00di-0009000000-89dbc87ac8de09803926View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-89dbc87ac8de09803926View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dxi-0069000000-d82efb02589dfc0e55ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-86c837f82a8c5364a0efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-86c837f82a8c5364a0efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h0-0089000000-33ccfd00c0b5d47d1ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-1c0a6952088ee6edf835View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-1c0a6952088ee6edf835View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9005000000-0ac8256b32d2fd4e2ed3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w2c-9047000000-f966391c54be5370555bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-8090000000-cd4040e80d6ce4fcdeb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-9570000000-097dc95c4a2f0aad3d5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06ri-3169000000-b12f9fb0cdb95b084dc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-070j-9452000000-1d6802fd0ab2b6fd2bdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9200000000-ef291e5afeed57919b27View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011568
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028281
KNApSAcK IDNot Available
Chemspider ID4941255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436630
PDB IDNot Available
ChEBI ID75561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available