Record Information
Version2.0
Creation Date2015-09-08 20:08:43 -0600
Update Date2015-12-09 14:07:08 -0700
Secondary Accession Numbers
  • ECMDB24773
Identification
Name:DG(14:0(3-OH)/17:0cycw7c/0:0)
DescriptionDG(14:0(3-OH)/17:0cycw7c/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(14:0(3-OH)/17:0cycw7c/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:Not Available
Chemical Formula:C34H64O6
Weight:Average: 568.88
Monoisotopic: 568.470289781
InChI Key:OSOIFXBNEKZPQJ-KIHBOBKYSA-N
InChI:InChI=1S/C34H64O6/c1-3-5-7-9-10-11-12-15-19-23-31(35)26-34(38)40-28-32(36)27-39-33(37)24-20-16-13-14-18-22-30-25-29(30)21-17-8-6-4-2/h29-32,35-36H,3-28H2,1-2H3/t29?,30?,31?,32-/m1/s1
CAS number:Not Available
IUPAC Name:(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 3-hydroxytetradecanoate
Traditional IUPAC Name:(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 3-hydroxytetradecanoate
SMILES:[H][C@@](O)(COC(=O)CCCCCCCC1CC1CCCCCC)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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility7.2e-05 g/LALOGPS
logP8.72ALOGPS
logP9.55ChemAxon
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 Count31ChemAxon
Refractivity162.71 m³·mol⁻¹ChemAxon
Polarizability72.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
SMPDB Pathways:
phospholipid biosynthesis (CL(14:0(3-OH)/17:0cycw7c/14:0(3-OH)/17:0cycw7c))PW001941 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_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0194070000-55076322bcd389acb11eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zi0-2493110000-7d83ff3d1232f3bae72dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2792210000-9868dbd8315b193f0367View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-0091020000-aa34a4ab9dbc61fe4d6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mn-1190000000-01541dd6930c0a3eeba2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mn-2390000000-ae8b9500b44a53ed9d0cView in MoNA
MSMass Spectrum (Electron Ionization)Not AvailableView in JSpectraViewer
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.