Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001517
Identification
Name: 1,2-Diacyl-sn-glycerol (ditetradec-7-enoyl, n-C14:1)
Description:1,2-diacyl-sn-glycerol (ditetradec-7-enoyl, n-c14:1) 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:Not Available
Chemical Formula: C31H56O5
Average Molecular Weight: 508.7733
Monoisotopic Molecular Weight: 508.412774902
InChI Key: BGFRYQUZVKRYLY-VMNXYWKNSA-N
InChI:InChI=1S/C31H56O5/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/h13-16,29,32H,3-12,17-28H2,1-2H3/b15-13-,16-14-
CAS number: Not Available
IUPAC Name:1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
Traditional IUPAC Name: 1-hydroxy-3-[(7Z)-tetradec-7-enoyloxy]propan-2-yl (7Z)-tetradec-7-enoate
SMILES:CCCCCC\C=C/CCCCCC(=O)OCC(CO)OC(=O)CCCCC\C=C/CCCCCC
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
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility2.58e-05 mg/mLALOGPS
logP8.63ALOGPS
logP9.5ChemAxon
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 Count28ChemAxon
Refractivity151.53 m3·mol-1ChemAxon
Polarizability64.35 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, Positivesplash10-0a59-1191230000-ab3e0a76d97c15a6bad5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-4391100000-bd7578294ea8415bb8fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-6962100000-7517ae1de2141ac8047fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090020000-828fa98490df03ed38a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1090000000-82e9e0e9d5ef289478a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-3190000000-74f839f4782f48a67d39View 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 IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available