Showing metabocard for MG(18:1(9Z)/0:0/0:0) (BMDB0011567)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:20:54 UTC
Update Date2020-05-11 19:18:41 UTC
BMDB IDBMDB0011567
Secondary Accession Numbers
  • BMDB11567
Metabolite Identification
Common NameMG(18:1(9Z)/0:0/0:0)
DescriptionMG(18:1(9Z)/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(18:1(9Z)/0:0/0:0) is made up of one 9Z-octadecenoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-sn-glycerolChEBI
1-MonooleinChEBI
MAG(18:1)ChEBI
MAG(18:1/0:0)ChEBI
MAG(18:1omega9/0:0)ChEBI
MG(18:1(Omega-9)/0:0/0:0)ChEBI
MG(18:1)ChEBI
MG(18:1/0:0)ChEBI
MG(18:1Omega9/0:0)ChEBI
sn-1-MonooleoylglycerolChEBI
1-(9Z)-Octadecenoyl-sn-glycerolHMDB
Glyceryl monooleateHMDB
MonoleinHMDB
MonooleinHMDB
1-Oleoyl monoglycerideHMDB
Glycerol monooleateHMDB
GlycerylmonooleateHMDB
mono-OleoylglycerolHMDB
1-Oleoyl-2-glycerolHMDB
MonoelaidinHMDB
Myverol 18-99HMDB
sn-1-O-(cis-9)OctadecenylglycerolHMDB
Oleic acid monoglycerideHMDB
1-(9Z)-OctadecenoylglycerolHMDB
1-(9Z-Octadecenoyl)-rac-glycerolHMDB
1-Monooleoyl-rac-glycerolHMDB
1-MonooleoylglycerolHMDB
1-Oleoyl-rac-glycerolHMDB
2,3-Dihydroxypropyl oleateHMDB
MG (18:1/0:0/0:0)HMDB
2,3-Dihydroxypropyl oleic acidHMDB
1-(9Z-Octadecenoyl)-glycerolHMDB
1-Glyceryl oleateHMDB
1-mono(cis-9-Octacenoyl)glycerolHMDB
1-OleoylglycerolHMDB
1-OleylglycerolHMDB
2,3-Dihydroxypropyl octadec-9-enoateHMDB
Glycerin 1-monooleateHMDB
Glycerol 1-(9Z-octadecenoate)HMDB
Glycerol 1-monooleateHMDB
Glycerol 1-oleateHMDB
Glycerol alpha-cis-9-octadecenateHMDB
Glycerol alpha-monooleateHMDB
Glycerol α-cis-9-octadecenateHMDB
Glycerol α-monooleateHMDB
MonooleoylglycerolHMDB
alpha-Glyceryl monooloeateHMDB
alpha-MonooleinHMDB
rac-1-MonooleinHMDB
rac-1-MonooleoylglycerolHMDB
Α-glyceryl monooloeateHMDB
Α-monooleinHMDB
MG(18:1(9Z)/0:0/0:0)ChEBI
Chemical FormulaC21H40O4
Average Molecular Weight356.5399
Monoisotopic Molecular Weight356.292659768
IUPAC Name(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
Traditional Name(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
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-/t20-/m0/s1
InChI KeyRZRNAYUHWVFMIP-QJRAZLAKSA-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
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
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 Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0ufr-3941000000-863ed9a1a307beb4a1a8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ot-8950000000-35c590cce9dff8869298View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0ufs-1900000000-ecd5f6a96f0e3005d450View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0f79-9561400000-65fdf1d5087668734b1eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0532-0069000000-8ebd454263638be9a356View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-06rt-0069000000-0ca2c02d94f2434099c9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-0094000000-ae9df2b39a5a3e609d9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-052b-0069000000-1b2499b87288e3a0cc7cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-052b-0069000000-61627df65991c534b2fbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0gb9-0013649000-09e4a7f8726d9fa56e6dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-014i-0013549000-913cbee00d9ce0f8129dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0002-0059000000-a485dc334652f9d25ebfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-054k-0049000000-3cce669ed7aca2869e31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-6278c7e8ab10862172daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-6278c7e8ab10862172daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0boi-0069000000-468bbe23a7c3125ab01cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-c35afa1f2479930b2418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-c35afa1f2479930b2418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0680-0089000000-0d3d009492bb5cb3f2b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n0-2269000000-4fff3bb6a24f2a0beb77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ay0-9263000000-069972941f75eddc96d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-bfb3ebbea1cc4c8a0ad4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5079000000-e8ccad4a3c18056ac6b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-8090000000-7e2a8adebf22919a2fe1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gi-7590000000-38b0c528946170649718View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-3e06c1dacd9c837d80c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0009000000-3e06c1dacd9c837d80c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9005000000-48fba455c0b8fab5bfb2View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011567
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028280
KNApSAcK IDNot Available
Chemspider ID23010051
KEGG Compound IDNot Available
BioCyc IDCPD-11690
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12178130
PDB IDNot Available
ChEBI ID75757
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available