Showing metabocard for MG(0:0/i-19:0/0:0) (BMDB0065949)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:11:09 UTC
Update Date2020-04-22 16:08:46 UTC
BMDB IDBMDB0065949
Secondary Accession Numbers
  • BMDB65949
Metabolite Identification
Common NameMG(0:0/i-19:0/0:0)
DescriptionMG(0:0/i-19:0/0:0) 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(0:0/i-19:0/0:0) is made up of one 17-methyloctadecanoyl(R2).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidMetBuilder, HMDB
2-17-Methyloctadecanoyl-sn-glycerolMetBuilder, HMDB
Glycerolipid(0:0/i-19:0/0:0)MetBuilder, HMDB
1-MonoacylglycerideMetBuilder, HMDB
1-MonoacylglycerolMetBuilder, HMDB
MG(0:0)MetBuilder, HMDB
MAG(0:0)MetBuilder, HMDB
MAG(0:0/i-19:0/0:0)MetBuilder, HMDB
Chemical FormulaC22H44O4
Average Molecular Weight372.59
Monoisotopic Molecular Weight372.323959897
IUPAC Name1,3-dihydroxypropan-2-yl 17-methyloctadecanoate
Traditional Name1,3-dihydroxypropan-2-yl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C22H44O4/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(25)26-21(18-23)19-24/h20-21,23-24H,3-19H2,1-2H3
InChI KeySMEDZDNGTWAUAL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 2-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent2-monoacylglycerols
Alternative Parents
Substituents
  • 2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
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
logP7.21ALOGPS
logP6.26ChemAxon
logS-5.5ALOGPS
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
Refractivity107.86 m³·mol⁻¹ChemAxon
Polarizability48.41 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, Positivesplash10-0udi-7490000000-5dd87889e043b69e5fa7View 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, Negativesplash10-00di-9042000000-65eb138ad77ea558b14cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6091000000-9c68ee45a882d9da36fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-6290000000-7a2094eaf6565fbfb680View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-649f43956244998f9678View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00do-0009000000-ac3091335fce768ec709View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i6-0009000000-2e1a69f11ffcf0409589View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-093a336b1e69575f1c92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0009000000-7ca2b43cb1a65f6fcafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01i0-0009000000-cef31c390236857fde4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-18cdfe655952abe71649View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dk-0079000000-c287920c32f1a417b3a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0532-0095000000-7b1fd809cbdfaa9118ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c419853f5a96a08529e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-c419853f5a96a08529e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e1-0009000000-867a66db92c65336402bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072876
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044877
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779654
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available