Record Information
Version2.0
Creation Date2015-09-08 20:09:51 -0600
Update Date2015-12-09 14:07:59 -0700
Secondary Accession Numbers
  • ECMDB24792
Identification
Name:DG(16:0/14:0(3-OH)/0:0)
DescriptionDG(16:0/14:0(3-OH)/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(16:0/14:0(3-OH)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:Not Available
Chemical Formula:C33H64O6
Weight:Average: 556.869
Monoisotopic: 556.470289781
InChI Key:VKCBBWJXLBNWRF-FLDQDSGZSA-N
InChI:InChI=1S/C33H64O6/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)38-28-31(35)29-39-33(37)27-30(34)25-23-21-19-17-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3/t30?,31-/m0/s1
CAS number:Not Available
IUPAC Name:(2S)-2-hydroxy-3-[(3-hydroxytetradecanoyl)oxy]propyl hexadecanoate
Traditional IUPAC Name:(2S)-2-hydroxy-3-[(3-hydroxytetradecanoyl)oxy]propyl hexadecanoate
SMILES:[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CC(O)CCCCCCCCCCC
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility6.4e-05 g/LALOGPS
logP8.76ALOGPS
logP9.88ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity160.01 m³·mol⁻¹ChemAxon
Polarizability72.8 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:
phospholipid biosynthesis (CL(16:0/14:0(3-OH)/16:0/14:0(3-OH)))PW001951 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0194070000-72359c2aed4ee428772cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-2493020000-5928859467c30b0f9758View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bs-1940300000-21d4866c6a8db2a88511View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0090020000-d6cf7d7c372c0632f736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a73-1190000000-be77c2d56ded17cc67a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a73-2390000000-a5c2dfdeab4cf39bd565View 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

Enzymes

General function:
Involved in transferase activity, transferring phosphorus-containing groups
Specific function:
CTP + phosphatidate = diphosphate + CDP- diacylglycerol
Gene Name:
cdsA
Uniprot ID:
P0ABG1
Molecular weight:
31453
Reactions
CTP + phosphatidate = diphosphate + CDP-diacylglycerol.