Showing metabocard for Monoolein (LMDB00894)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-01 08:04:14 UTC
Update Date2016-08-01 08:04:15 UTC
LmdbLMDB00894
Secondary Accession NumbersNone
Metabolite Identification
Common NameMonoolein
DescriptionGlyceryl 1-oleate, also known as 1-monoolein or 1-monooleoylglycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Glyceryl 1-oleate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-glycerolChEBI
1-(9Z-Octadecenoyl)-rac-glycerolChEBI
1-MonooleinChEBI
1-Monooleoyl-rac-glycerolChEBI
1-MonooleoylglycerolChEBI
1-Oleoyl-rac-glycerolChEBI
2,3-Dihydroxypropyl oleateChEBI
MG (18:1/0:0/0:0)ChEBI
2,3-Dihydroxypropyl oleic acidGenerator
Glyceryl 1-oleic acidGenerator
1-(9Z)-OctadecenoylglycerolChEBI, HMDB
1-Oleoyl monoglycerideMeSH, HMDB
1-Oleoyl-2-glycerolMeSH, HMDB
MonoelaidinMeSH, HMDB
Myverol 18-99MeSH, HMDB
sn-1-O-(cis-9)OctadecenylglycerolMeSH, HMDB
Glyceryl monooleateMeSH, HMDB
MonoleinMeSH, HMDB
Glycerol monooleateMeSH, HMDB
GlycerylmonooleateMeSH, HMDB
mono-OleoylglycerolMeSH, HMDB
Oleic acid monoglycerideMeSH, HMDB
Chemical FormulaC21H40O4
Average Molecular Weight356.5399
Monoisotopic Molecular Weight356.292659768
IUPAC Name2,3-dihydroxypropyl (9Z)-octadec-9-enoate
Traditional Nameoleoyl glycerol
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC(O)CO
InChI Identifier
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChI KeyRZRNAYUHWVFMIP-KTKRTIGZSA-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 Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP6.32ALOGPS
logP5.61ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity104.43 m³·mol⁻¹ChemAxon
Polarizability44.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0ufr-3941000000-863ed9a1a307beb4a1a8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ot-8950000000-35c590cce9dff8869298Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0ufs-1900000000-ecd5f6a96f0e3005d450Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0f79-9561400000-65fdf1d5087668734b1eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0532-0069000000-8ebd454263638be9a356Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-06rt-0069000000-0ca2c02d94f2434099c9Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-0094000000-ae9df2b39a5a3e609d9eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-052b-0069000000-1b2499b87288e3a0cc7cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-052b-0069000000-61627df65991c534b2fbSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0gb9-0013649000-09e4a7f8726d9fa56e6dSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0013549000-913cbee00d9ce0f8129dSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0059000000-a485dc334652f9d25ebfSpectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-054k-0049000000-3cce669ed7aca2869e31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-6278c7e8ab10862172daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-6278c7e8ab10862172daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0boi-0069000000-468bbe23a7c3125ab01cSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue LocationsNot Available
Concentrations
Not Available
DrugBank IDDB13171
HMDB IDHMDB0094684
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-11690
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID75342
PubChem Compound ID5283468
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB21532
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available