Showing metabocard for MG(18:0e/0:0/0:0) (BMDB0011143)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:13:31 UTC
Update Date2020-04-22 15:42:54 UTC
BMDB IDBMDB0011143
Secondary Accession Numbers
  • BMDB11143
Metabolite Identification
Common NameMG(18:0e/0:0/0:0)
DescriptionMG(O-18:0/0:0/0:0) 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(O-18:0/0:0/0:0) is made up of one octadecyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-1-O-OctadecylglycerolChEBI
(S)-3-(Octadecyloxy)-1,2-propanediolChEBI
(S)-Batyl alcoholChEBI
(S)-OctadecylglycerolChEBI
Batyl alcoholChEBI
LysoMG(18:0E)ChEBI
LysoMG(O-18:0)ChEBI
MAG(O-18:0/0:0/0:0)ChEBI
MG(18:0E/0:0/0:0)ChEBI
(2S)-3-Octadecoxypropane-1,2-diolHMDB
1-Octadecyl-sn-glycerolHMDB
Chemical FormulaC21H44O3
Average Molecular Weight344.5723
Monoisotopic Molecular Weight344.329045274
IUPAC Name(2S)-3-(octadecyloxy)propane-1,2-diol
Traditional Name1-O-octadecyl-sn-glycerol
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1
InChI KeyOGBUMNBNEWYMNJ-NRFANRHFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct ParentMonoalkylglycerols
Alternative Parents
Substituents
  • Monoalkylglycerol
  • 1-o-alkylglycerol
  • Glycerol ether
  • Secondary alcohol
  • 1,2-diol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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
  • 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
logP7.21ALOGPS
logP6.35ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.64ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity103.55 m³·mol⁻¹ChemAxon
Polarizability46.95 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 (Non-derivatized) - 70eV, Positivesplash10-03e9-9332000000-816d992a4585fb495ecbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0pi0-4490200000-317ff53123b23e43bb8eView 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, Positivesplash10-0002-1029000000-f45dd58347d3798eed4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-9486000000-48fa0475e0adce8d7a68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi3-9560000000-eb596cfd1c06b7f97023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1019000000-4cf48610ee70a052456dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0296-9078000000-3b06bb81b0e124469afdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9040000000-8e0e6eb9bcea0d2f2f19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9023000000-6fdbc4f6baf48c555af5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9021000000-7ce1ed46f0d182d2c6beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-520904587a2ebdb09a86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9038000000-cbf3a2c85bd3f1a9ffb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tf-9041000000-37e13bdb772a8e89c86aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9150000000-38dd22397e646252e1b6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027918
KNApSAcK IDNot Available
Chemspider ID9036166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10860876
PDB IDNot Available
ChEBI ID74001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available