Showing metabocard for MG(18:0/0:0/0:0) (BMDB0011131)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:13:19 UTC
Update Date2020-05-05 18:40:33 UTC
BMDB IDBMDB0011131
Secondary Accession Numbers
  • BMDB11131
Metabolite Identification
Common NameMG(18:0/0:0/0:0)
DescriptionMG(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(18:0/0:0/0:0) is made up of one octadecanoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2,3-Dihydroxypropyl octadecanoateChEBI
(S)-(+)-1-O-StearoylglycerolChEBI
(S)-1-MonostearinChEBI
1-Octadecanoyl-sn-glycerolChEBI
MG (18:0/0:0/0:0)ChEBI
sn-1-Octadecanoyl-monoglycerideChEBI
(2S)-2,3-Dihydroxypropyl octadecanoic acidGenerator
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
1-Octadecanoyl-rac-glycerolHMDB
1-Stearoyl-glycerolHMDB
a-MonoacylglycerolHMDB
alpha-MonoacylglycerolHMDB
MAG(18:0)HMDB
MAG(18:0/0:0)HMDB
MG(18:0)HMDB
MG(18:0/0:0)HMDB
Glycerol 1-octadecanoateHMDB
1-OctadecanoylglycerolChEBI, HMDB
Glyceryl monostearateChEBI, HMDB
Glycerol 1-octadecanoic acidGenerator, HMDB
Glyceryl monostearic acidGenerator, HMDB
(1)-2,3-Dihydroxypropyl stearateHMDB
1,2,3-Propanetriol 1-octadecanoyl esterHMDB
1,2,3-Propanetriol monooctadecanoateHMDB
1,2,3-Propanetriol, homopolymer, isooctadecanoateHMDB
1-Glyceryl stearateHMDB
1-mono-StearinHMDB
1-Monooctadecanoyl-rac-glycerolHMDB
1-MonostearinHMDB
1-MonostearoylglycerolHMDB
1-O-OctadecanoylglycerolHMDB
1-O-StearoylglycerolHMDB
1-Stearoyl-rac-glycerolHMDB
2,3-Dihydroxypropyl stearateHMDB
3-Stearoyloxy-1,2-propanediolHMDB
a-MonostearinHMDB
alpha-MonostearinHMDB
CefatinHMDB
DermagineHMDB
FEMA 2527HMDB
Glycerin 1-monostearateHMDB
Glycerin 1-stearateHMDB
Glycerol 1-monostearateHMDB
Glycerol 1-stearateHMDB
Glycerol alpha -monostearateHMDB
Glycerol alpha -sterateHMDB
Glycerol alpha-monostearateHMDB
Glyceryl 1-monostearateHMDB
Glyceryl-1-monostearateHMDB
Octadecanoic acid 2,3-dihydroxypropyl esterHMDB
Octadecanoic acid, 2,3-dihydroxypropyl esterHMDB
Octadecanoic acid, ester with 1,2,3-propanetriolHMDB
Stearic acid 1-monoglycerideHMDB
Stearic acid alpha -monoglycerideHMDB
Stearic acid alpha-monoglycerideHMDB
1-StearoylglycerolHMDB
(±)-2,3-Dihydroxypropyl octadecanoateHMDB
1-MonooctadecanoylglycerolHMDB
1-O-Octadecanoyl-sn-glycerolHMDB
1-monostearoyl-rac-glycerolHMDB
2,3-Dihydroxypropyl octadecanoateHMDB
Glycerol α-monostearateHMDB
Glyceryl 1-octadecanoateHMDB
Stearic acid α-monoglycerideHMDB
α-MonostearinHMDB
1-GMSPhytoBank
Octadecanoic acid-2,3-dihydroxypropyl esterPhytoBank
Glycerol monostearatePhytoBank
GMSPhytoBank
Chemical FormulaC21H42O4
Average Molecular Weight358.5558
Monoisotopic Molecular Weight358.308309832
IUPAC Name(2S)-2,3-dihydroxypropyl octadecanoate
Traditional Name(2S)-2,3-dihydroxypropyl octadecanoate
CAS Registry Number22610-61-3
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3/t20-/m0/s1
InChI KeyVBICKXHEKHSIBG-FQEVSTJZSA-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
StatusDetected 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
logP6.73ALOGPS
logP5.97ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity103.31 m³·mol⁻¹ChemAxon
Polarizability46.48 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, Positivesplash10-000i-9670300000-c997fc24da788ae94c35View 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, Positivesplash10-004i-0009000000-2580e940ca1f2f1cbca3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-2580e940ca1f2f1cbca3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0be6-0069000000-6f7c44088fdbecb9e384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-026fbec0f6407de8e2ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-026fbec0f6407de8e2ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-9005000000-e028cc5d6c2346a05df2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066u-2179000000-d89ad1f7041af7ca70b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06fr-9374000000-6e9b2f1885f95c975566View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c9fb1ba8b26bbe6a7cc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-9066000000-290de81cb17b28ab282fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-8090000000-24c902aeb2bf2c0a3988View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-5490000000-693b21cabc4379777e21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-5210059a7b8013bca3ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-5210059a7b8013bca3ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0676-0089000000-9f2768696bd76725446eView 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
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011131
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027910
KNApSAcK IDNot Available
Chemspider ID10381543
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15560610
PDB IDNot Available
ChEBI ID75550
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available