Showing metabocard for MG(i-20:0/0:0/0:0) (BMDB0065927)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:10:41 UTC
Update Date2020-04-22 16:08:37 UTC
BMDB IDBMDB0065927
Secondary Accession Numbers
  • BMDB65927
Metabolite Identification
Common NameMG(i-20:0/0:0/0:0)
DescriptionMG(i-20:0/0:0/0:0) 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(i-20:0/0:0/0:0) is made up of one 18-methylnonadecanoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GlycerolipidMetBuilder, HMDB
1-18-Methylnonadecanoyl-sn-glycerolMetBuilder, HMDB
Glycerolipid(i-20:0/0:0/0:0)MetBuilder, HMDB
1-MonoacylglycerideMetBuilder, HMDB
1-MonoacylglycerolMetBuilder, HMDB
MG(0:0)MetBuilder, HMDB
MAG(0:0)MetBuilder, HMDB
MAG(I-20:0/0:0/0:0)MetBuilder, HMDB
Chemical FormulaC23H46O4
Average Molecular Weight386.617
Monoisotopic Molecular Weight386.339609961
IUPAC Name(2R)-2,3-dihydroxypropyl 18-methylnonadecanoate
Traditional Name(2R)-2,3-dihydroxypropyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C23H46O4/c1-21(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(26)27-20-22(25)19-24/h21-22,24-25H,3-20H2,1-2H3/t22-/m1/s1
InChI KeyASGSROHYBOETMM-JOCHJYFZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • 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
logP7.66ALOGPS
logP6.7ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity112.46 m³·mol⁻¹ChemAxon
Polarizability50.71 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, Positivesplash10-0gb9-9570130000-e9cff123b66ae2b7c93fView 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, Positivesplash10-0udi-0000900000-864c486e93d0e8b98bf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-864c486e93d0e8b98bf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0yw2-0039300000-956f75092a832a0537b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052v-9066000000-cc3520281be92738c4f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9063000000-7d6fd3e851f63c2bede6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7494000000-375f7fb195881f89ee44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-acd805cd8b55e8d1b708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-acd805cd8b55e8d1b708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9005000000-1e92e346777ca46539d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kk-2069000000-434698260d50077445d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-9175000000-29d4ccae41c165b63906View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5a359d6a3e1e513327eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-6b4b3cdbf24b6023f8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-6b4b3cdbf24b6023f8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tk-0039000000-bd12fd0ef55b220fef5dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072854
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044855
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779641
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available