Record Information
Version2.0
Creation Date2015-09-08 20:12:25 -0600
Update Date2015-09-14 11:20:15 -0600
Secondary Accession Numbers
  • ECMDB24827
Identification
Name:DG(19:iso/10:0(3-OH)/0:0)
DescriptionDG(19:iso/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(19:iso/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:C32H62O6
Weight:Average: 542.842
Monoisotopic: 542.454639716
InChI Key:MTBHPRPACUWIHF-UHFFFAOYSA-N
InChI:InChI=1S/C32H62O6/c1-4-5-6-16-20-23-29(34)25-32(36)38-30(26-33)27-37-31(35)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-28(2)3/h28-30,33-34H,4-27H2,1-3H3
CAS number:Not Available
IUPAC Name:3-hydroxy-2-[(3-hydroxydecanoyl)oxy]propyl 17-methyloctadecanoate
Traditional IUPAC Name:3-hydroxy-2-[(3-hydroxydecanoyl)oxy]propyl 17-methyloctadecanoate
SMILES:CCCCCCCC(O)CC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty alcohol
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility0.00012 g/LALOGPS
logP8.39ALOGPS
logP9.28ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity155.36 m³·mol⁻¹ChemAxon
Polarizability70.13 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(19:iso/10:0(3-OH)/10:0/10:0))PW001996 ThumbThumb?image type=greyscaleThumb?image type=simple
phospholipid biosynthesis (CL(19:iso/10:0(3-OH)/19:iso/10:0(3-OH)))PW001997 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, Positivesplash10-05dl-1685090000-d42b03fa3c04af561e08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kl0-6693020000-f7b1e969175427b85182View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcl-9361000000-5fda48e1df6dd5cf1ae9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002e-0393030000-b3fb5e440d51f5268245View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1290000000-f642a04c4f2b953a5659View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002n-5790000000-6ce9748497bc262743e0View 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.