Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001518
Identification
Name: 1,2-Diacyl-sn-glycerol (ditetradecanoyl, n-C14:0)
Description:1,2-diacyl-sn-glycerol (ditetradecanoyl, n-c14:0) belongs to the class of Diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. (inferred from compound structure)
Structure
Thumb
Synonyms:
  • (2S)-3-Hydroxy-1,2-propanediyl ditetradecanoate
  • (2S)-3-Hydroxy-1,2-propanediyl ditetradecanoic acid
  • (2S)-3-hydroxy-2-tetradecanoyloxypropyl tetradecanoate
  • (2S)-3-Hydroxy-2-tetradecanoyloxypropyl tetradecanoic acid
  • 1,2-dimyristoyl-rac-glycerol
  • 1,2-Ditetradecanoyl-sn-glycerol
  • DAG(14:0/14:0)
  • DAG(28:0)
  • DG(14:0/14:0)
  • DG(28:0)
  • Diacylglycerol
  • Diacylglycerol(14:0/14:0)
  • Diacylglycerol(28:0)
  • Diglyceride
Chemical Formula: C31H60O5
Average Molecular Weight: 512.8051
Monoisotopic Molecular Weight: 512.44407503
InChI Key: JFBCSFJKETUREV-LJAQVGFWSA-N
InChI:InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
CAS number: Not Available
IUPAC Name:(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
Traditional IUPAC Name: diacylglycerol
SMILES:[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Glycerolipids
Sub ClassDiradylglycerols
Direct Parent 1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility2.8e-05 mg/mLALOGPS
logP9.19ALOGPS
logP10.22ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.29 m3·mol-1ChemAxon
Polarizability66.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-1091230000-afb37bba31ffc0372d8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-3392200000-31a574e8130b29a98a45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5954300000-03e6124944b066bbb136View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-0091020000-263242fb22483d7196afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1190000000-b35d757a977552604b71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2190000000-44f2a912667e78501b3bView in MoNA
References
References:
  • 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 IDNot Available
HMDB IDHMDB07008
Pubchem Compound ID10369168
Kegg IDC16667
ChemSpider ID8544614
Wikipedia IDNot Available
BioCyc IDNot Available