Showing metabocard for Glycerol 1-octadecanoate (LMDB00669)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-07-13 19:55:04 UTC
Update Date2016-07-20 21:02:32 UTC
LmdbLMDB00669
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlycerol 1-octadecanoate
DescriptionGlyceryl monostearate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Glycerol 1-octadecanoate belongs to the family of Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-OctadecanoylglycerolChEBI
1-Stearoyl-glycerolChEBI
Glycerol 1-octadecanoateChEBI
Glyceryl monostearateChEBI
MAG(18:0)ChEBI
MAG(18:0/0:0)ChEBI
MG(18:0)ChEBI
MG(18:0/0:0)ChEBI
Glycerol 1-octadecanoic acidGenerator
Glyceryl monostearic acidGenerator
Glycerol 1-monostearic acidGenerator
(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
e471?HMDB
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
MonostearinMeSH
Chemical FormulaC21H42O4
Average Molecular Weight358.5558
Monoisotopic Molecular Weight358.308309832
IUPAC Name2,3-dihydroxypropyl octadecanoate
Traditional Nameglyceryl stearate
CAS Registry Number123-94-4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
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
InChI KeyVBICKXHEKHSIBG-UHFFFAOYSA-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
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
logP6.73ALOGPS
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
Polarizability46.63 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 - EI-B (Non-derivatized)splash10-007k-9530000000-e7c8759540fb484bf4afSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f6t-2910000000-94597a6f353acb356316Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-9670300000-c997fc24da788ae94c35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-2580e940ca1f2f1cbca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-2580e940ca1f2f1cbca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0be6-0069000000-6f7c44088fdbecb9e384Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Serum
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
DrugBank IDNot Available
HMDB IDHMDB0031075
FooDB IDFDB003078
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID75555
PubChem Compound ID24699
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB21533
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available