Record Information
Version2.0
Creation Date2015-09-08 20:10:23 -0600
Update Date2015-12-09 14:08:46 -0700
Secondary Accession Numbers
  • ECMDB24801
Identification
Name:DG(17:0cycw7c/10:0(3-OH)/0:0)
DescriptionDG(17:0cycw7c/10:0(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(17:0cycw7c/10:0(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:C30H56O6
Weight:Average: 512.772
Monoisotopic: 512.407689523
InChI Key:ZAPCQAHGCOUIHH-OYGGZRDRSA-N
InChI:InChI=1S/C30H56O6/c1-3-5-7-10-15-19-27(31)22-30(34)36-24-28(32)23-35-29(33)20-16-12-9-11-14-18-26-21-25(26)17-13-8-6-4-2/h25-28,31-32H,3-24H2,1-2H3/t25?,26?,27?,28-/m0/s1
CAS number:Not Available
IUPAC Name:(2S)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 3-hydroxydecanoate
Traditional IUPAC Name:(2S)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-hydroxypropyl 3-hydroxydecanoate
SMILES:[H][C@](O)(COC(=O)CCCCCCCC1CC1CCCCCC)COC(=O)CC(O)CCCCCCC
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 Solubility0.00031 g/LALOGPS
logP7.44ALOGPS
logP7.77ChemAxon
logS-6.2ALOGPS
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 Count27ChemAxon
Refractivity144.3 m³·mol⁻¹ChemAxon
Polarizability64.42 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(17:0cycw7c/10:0(3-OH)/10:0/10:0))PW001965 ThumbThumb?image type=greyscaleThumb?image type=simple
phospholipid biosynthesis (CL(17:0cycw7c/10:0(3-OH)/14:0/14:0))PW001966 ThumbThumb?image type=greyscaleThumb?image type=simple
phospholipid biosynthesis (CL(17:0cycw7c/10:0(3-OH)/17:0cycw7c/10:0(3-OH)))PW001967 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, Positivesplash10-0f92-1693530000-f578cc7d7d310f9e38f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zos-4693300000-04fd6150450e20223a33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-7591200000-f036dac60240e3247f3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0791020000-a5752b52c06f090fb3fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2891000000-62ea8227ab5622f6c28aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-3960000000-d47e55a900828b05017aView 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.