Showing metabocard for MG(0:0/18:2(9Z,12Z)/0:0) (BMDB0011538)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:19 UTC
Update Date2020-05-11 19:18:18 UTC
BMDB IDBMDB0011538
Secondary Accession Numbers
  • BMDB11538
Metabolite Identification
Common NameMG(0:0/18:2(9Z,12Z)/0:0)
DescriptionMG(0:0/18:2(9Z,12Z)/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(0:0/18:2(9Z,12Z)/0:0) is made up of one 9Z,12Z-octadecadienoyl(R2).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(9Z,12Z-Octadecadienoyl)-glycerolChEBI
2-Glyceryl 9,12-octadecadienoateChEBI
2-MonolinoleinChEBI
2-MonolinoleoylglycerolChEBI
beta-MonolinoleinChEBI
Glyceryl 2-linoleateChEBI
MG (0:0/18:2(N-6)/0:0)ChEBI
2-Glyceryl 9,12-octadecadienoic acidGenerator
b-MonolinoleinGenerator
Β-monolinoleinGenerator
Glyceryl 2-linoleic acidGenerator
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
2-(9Z,12Z-Octadecadienoyl)-rac-glycerolHMDB
2-LGHMDB
2-Linoleoyl-glycerolHMDB
b-MonoacylglycerolHMDB
beta-MonoacylglycerolHMDB
MAG(0:0/18:2)HMDB
MAG(0:0/18:2n6)HMDB
MAG(0:0/18:2W6)HMDB
MAG(18:2)HMDB
MG(0:0/18:2)HMDB
MG(0:0/18:2n6)HMDB
MG(0:0/18:2W6)HMDB
MG(18:2)HMDB
2-Lino-GLHMDB
2-LinoleoylglycerolHMDB
Chemical FormulaC21H38O4
Average Molecular Weight354.524
Monoisotopic Molecular Weight354.277009704
IUPAC Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry Number3443-82-1
SMILES
[H]C(CO)(CO)OC(=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)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChI KeyIEPGNWMPIFDNSD-HZJYTTRNSA-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
  • 2-acyl-sn-glycerol
  • Monoacylglycerol
  • Monoradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • 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
logP5.55ALOGPS
logP5.25ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
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
Polarizability43.45 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, Positivesplash10-0uy0-6590100000-00de715d6951ec184481View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Positivesplash10-0ur0-0009000000-42f80df81b12ec238f16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ur2-0049000000-22dec03de7dde1460134View 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, Positivesplash10-0uk9-0009000000-6ebd7569bf1decd5f400View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udk-0079000000-4d6fc90517feb1318d5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-d4b014a8be99c56b502cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-d4b014a8be99c56b502cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vk9-0009000000-b4845377406e5a3601a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9020000000-1031a756702ef56aee40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-9071000000-991c40e03eb3241dea13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-9360000000-54298e1df7eaa1d5c4d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-7576e9a93decb205b917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a60-0079000000-11aafdbcc3a9f1b745acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m0-0095000000-68d3cbb969a305b258bfView 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 IDHMDB0011538
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028252
KNApSAcK IDNot Available
Chemspider ID4517636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365676
PDB IDNot Available
ChEBI ID75457
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available