Showing metabocard for MG(0:0/20:2(11Z,14Z)/0:0) (BMDB0011544)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:26 UTC
Update Date2020-05-11 19:18:23 UTC
BMDB IDBMDB0011544
Secondary Accession Numbers
  • BMDB11544
Metabolite Identification
Common NameMG(0:0/20:2(11Z,14Z)/0:0)
DescriptionMG(0:0/20:2(11Z,14Z)/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(0:0/20:2(11Z,14Z)/0:0) is made up of one 11Z,14Z-eicosadienoyl(R2).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
2-(11Z,14Z-Eicosadienoyl)-rac-glycerolHMDB
2-Eicosadienoyl-glycerolHMDB
b-MonoacylglycerolHMDB
beta-MonoacylglycerolHMDB
MAG(0:0/20:2)HMDB
MAG(0:0/20:2n6)HMDB
MAG(0:0/20:2W6)HMDB
MAG(20:2)HMDB
MG(0:0/20:2)HMDB
MG(0:0/20:2n6)HMDB
MG(0:0/20:2W6)HMDB
MG(20:2)HMDB
1,3-Dihydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoic acidHMDB
Chemical FormulaC23H42O4
Average Molecular Weight382.5772
Monoisotopic Molecular Weight382.308309832
IUPAC Name1,3-dihydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name1,3-dihydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(CO)(CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C23H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,22,24-25H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChI KeyPMJSUEZTCFTBMD-HZJYTTRNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as endocannabinoids. These are arachidonic acid derivatives containing either an N-acetylethanolamine(type 1) or a glycerol(types 2 and 3) moiety attached to the aliphatic tail.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassEndocannabinoids
Sub ClassNot Available
Direct ParentEndocannabinoids
Alternative Parents
Substituents
  • 2-arachidonoylglycerol-skeleton
  • 2-acyl-sn-glycerol
  • Monoradylglycerol
  • Monoacylglycerol
  • Glycerolipid
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP6.4ALOGPS
logP6.14ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity114.74 m³·mol⁻¹ChemAxon
Polarizability48.04 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, Positivesplash10-0j4i-5590120000-a9d82ac02ce2447296c5View 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, Positivesplash10-0udi-0000900000-06af946adadfdf24d4b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uf0-0009900000-41f20949e338ba3d66d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uji-0009400000-ef6fc856c806b27bb87aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-13667ec3108f4a736e35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0009600000-8a87bc77512b63211779View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0060-0009000000-4d5620038552e28ef5a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-c99c7e061fc06ec58ff5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a60-0009000000-2215d82e5b78eab1c858View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-0039000000-d43677b91057c1274759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-2991ab7c2a72268d0738View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-2991ab7c2a72268d0738View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053t-0009300000-81da7edd9ce66101526eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9002000000-76658740a6d8cc859134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-9052000000-f19b71e52af464531eaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9332000000-b6cd70209b97cbd3cb39View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • 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 IDHMDB0011544
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028258
KNApSAcK IDNot Available
Chemspider ID24765773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480964
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available