Showing metabocard for MG(P-18:0e/0:0/0:0) (BMDB0011153)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:13:43 UTC
Update Date2020-04-22 15:42:58 UTC
BMDB IDBMDB0011153
Secondary Accession Numbers
  • BMDB11153
Metabolite Identification
Common NameMG(P-18:0e/0:0/0:0)
DescriptionMG(P-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(P-18:0/0:0/0:0) is made up of one 1Z-octadecenyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(1Z-Octadecenyl)-sn-glycerolHMDB
MAG(18:1)HMDB
MAG(p-18:0)HMDB
MAG(p-18:0/0:0/0:0)HMDB
MG(18:1)HMDB
MG(p-18:0)HMDB
MG(O-18:1(1Z))HMDB
MG(O-18:1(1Z)/0:0/0:0)HMDB
(2S)-3-[(1Z)-1-Octadecen-1-yloxy]-1,2-propanediolHMDB
MAG(O-18:1(1Z))HMDB
MAG(O-18:1(1Z)/0:0/0:0)HMDB
MG(P-18:0/0:0/0:0)HMDB
Chemical FormulaC21H42O3
Average Molecular Weight342.5564
Monoisotopic Molecular Weight342.31339521
IUPAC Name(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol
Traditional Name(2S)-3-[(1Z)-octadec-1-en-1-yloxy]propane-1,2-diol
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)CO\C=C/CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h17-18,21-23H,2-16,19-20H2,1H3/b18-17-/t21-/m0/s1
InChI KeyWXWPBUKRBCYIMR-OGLOHFSISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycerol vinyl ethers
Direct ParentGlycerol vinyl ethers
Alternative Parents
Substituents
  • Glycerol vinyl ether
  • Monoradylglycerol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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
  • 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
logP7.68ALOGPS
logP6.36ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity103.65 m³·mol⁻¹ChemAxon
Polarizability44.92 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, Positivesplash10-03di-9522000000-0648546cc503b4c8335cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9541300000-efd7e4fb3112e64dc9d6View 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, Positivesplash10-0006-1029000000-86a28a90d96e2a6e724fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kdi-9364000000-6eb94753fc24766bbe39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zic-9660000000-0fc2fabe0d71efa65840View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2039000000-2b365febf58959bf1d8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-060c-8094000000-f790818d7e947f008d85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9040000000-2297dbd7a9f5424a259aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056u-9135000000-ced185e311bc29fba73dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9232000000-5c9fbf28d6fdc56a0e2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-ed5d55a35b491f17e3afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1019000000-3b0002a435a4257345dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00r6-9040000000-e897728eb787640c14c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-4390000000-0ebabe6a97ee569852b6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011153
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112192
KNApSAcK IDNot Available
Chemspider ID9998726
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11824075
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available