Record Information
Version2.0
Creation Date2012-08-09 09:25:21 -0600
Update Date2015-06-03 17:21:44 -0600
Secondary Accession Numbers
  • ECMDB21534
Identification
Name:Glycerol-1-monopalmitate
DescriptionGlycerol-1-monopalmitate is a member of the chemical class known as Monoacylglycerols. These are glycerides consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. (inferred from compound structure)
Structure
Thumb
Synonyms:
  • (.+/-.)-2,3-Dihydroxypropyl hexadecanoate
  • (.+/-.)-2,3-Dihydroxypropyl hexadecanoic acid
  • 1-Glycerol hexadecanoate
  • 1-Glycerol hexadecanoic acid
  • 1-Mono-Palmitin
  • 1-Monopalmitin
  • 1-Monopalmitoylglycerol
  • 1-Palmitoylglycerol
  • 2,3-Dihydroxypropyl palmitate
  • 2,3-Dihydroxypropyl palmitate (ACD/Name 4.0)
  • 2,3-Dihydroxypropyl palmitic acid
  • 2,3-Dihydroxypropyl palmitic acid (ACD/Name 4.0)
  • a-Monopalmitin
  • Alpha-Monopalmitin
  • Glycerol 1-monopalmitate
  • Glycerol 1-monopalmitic acid
  • Glycerol 1-palmitate
  • Glycerol 1-palmitic acid
  • Glycerol 3-palmitate
  • Glycerol 3-palmitic acid
  • Glycerol a-palmitate
  • Glycerol a-palmitic acid
  • Glycerol alpha-palmitate
  • Glycerol alpha-palmitic acid
  • Glycerol α-palmitate
  • Glycerol α-palmitic acid
  • Glycerol-1-monopalmitic acid
  • Glyceryl palmitate
  • Glyceryl palmitic acid
  • Hexadecanoate, 2,3-dihydroxypropyl ester
  • Hexadecanoic acid, 2,3-dihydroxypropyl ester
  • Monopalmitin-monoglyceride
  • Palmitate &alpha
  • Palmitate a-monoglyceride
  • Palmitate alpha-monoglyceride
  • Palmitate α-monoglyceride
  • Palmitic acid &alpha
  • Palmitic acid a-monoglyceride
  • Palmitic acid alpha-monoglyceride
  • Palmitic acid α-monoglyceride
  • α-Monopalmitin
Chemical Formula:C19H38O4
Weight:Average: 330.5026
Monoisotopic: 330.277009704
InChI Key:QHZLMUACJMDIAE-UHFFFAOYSA-N
InChI:InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
CAS number:542-44-9
IUPAC Name:2,3-dihydroxypropyl hexadecanoate
Traditional IUPAC Name:2,3-dihydroxypropyl hexadecanoate
SMILES:CCCCCCCCCCCCCCCC(=O)OCC(O)CO
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
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP5.73ALOGPS
logP5.08ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity94.11 m³·mol⁻¹ChemAxon
Polarizability42.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0uea-2910000000-f1031676aa288445a347View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0zmi-9781100000-643946c96e7c9a486a11View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0090000000-3e613a4e3ee483f835c9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0049000000-2a39c54b8033653c69e4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0049000000-70e1c125397bed5f2694View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0092000000-9bf156711d669b1dab93View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0092000000-4ec67077af975d704c39View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-009i-0289000000-391b59aa3e60691a5b20View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-002r-0298000000-ea8ffde3f454427747f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-08g1-9556000000-2c8f5c705ddc7dd8b952View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-1129000000-1637a0fcc4fa06e173aeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dr-4379000000-ede4a1180b2f165b635cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-88db68411e5bedb3a55cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dk2-0069000000-4cd25b8eb39adecd2a0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-4df7dd7681471e9d0873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-4df7dd7681471e9d0873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-9005000000-f3dbf30f4ae866c98cfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-b1b02dccfe951d4c740dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08h0-0089000000-814ad25b0adf991e28f2View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
References
References:
  • van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
  • Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID69081
HMDB IDHMDB0031074
Pubchem Compound ID1321
Kegg IDNot Available
ChemSpider ID14201
Wikipedia IDNot Available
BioCyc IDNot Available