DG(19:1(9Z)/19:1(9Z)/0:0) (ECMDB23321) (M2MDB003711)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (3)XML
Proteins (3)
Record Information
Version2.0
Creation Date2012-10-11 06:18:56 -0600
Update Date2015-12-09 14:20:31 -0700
Secondary Accession Numbers
  • ECMDB23321
Identification
Name:DG(19:1(9Z)/19:1(9Z)/0:0)
DescriptionDG(19:1(9Z)/19:1(9Z)/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(19:1(9Z)/19:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 1,2-di(9Z-nonadecenoyl)-rac-glycerol
  • 1,2-di9Z-nonadecenoyl-rac-glycerol
  • DAG(19:1/19:1)
  • DAG(38:2)
  • DG(19:1/19:1)
  • DG(38:2)
  • Diacylglycerol
  • Diacylglycerol(19:1/19:1)
  • Diacylglycerol(38:2)
  • Diglyceride
Chemical Formula:C41H76O5
Weight:Average: 649.054
Monoisotopic: 648.569275547
InChI Key:PQOTYKLIDKJFNX-WRBBJXAJSA-N
InChI:InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-39(42)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,39,42H,3-18,23-38H2,1-2H3/b21-19-,22-20-
CAS number:Not Available
IUPAC Name:2-hydroxy-3-[(9Z)-nonadec-9-enoyloxy]propyl (9Z)-nonadec-9-enoate
Traditional IUPAC Name:2-hydroxy-3-[(9Z)-nonadec-9-enoyloxy]propyl (9Z)-nonadec-9-enoate
SMILES:[H]C(O)(COC(=O)CCCCCCC\C=C/CCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCCC
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 acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility1.1e-05 g/LALOGPS
logP10.49ALOGPS
logP13.95ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity197.54 m³·mol⁻¹ChemAxon
Polarizability85.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
DG(19:1(9Z)/19:1(9Z)/0:0) + Cytidine triphosphate + Hydrogen ion > CDP-DG(19:1(9Z)/19:1(9Z)) + Pyrophosphate
SMPDB Pathways:
phospholipid biosynthesis (CDP-DG(19:1(9Z)/19:1(9Z)))PW001792 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, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot 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

Protein Details
1. Phosphatidylglycerophosphatase B
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes phosphatidylglycerophosphate, phosphatidic acid, and lysophosphatidic acid; the pattern of activities varies according to subcellular location
Gene Name:
pgpB
Uniprot ID:
P0A924
Molecular weight:
29021
Reactions
Phosphatidylglycerophosphate + H(2)O = phosphatidylglycerol + phosphate.
Protein Details
2. Phosphatidate cytidylyltransferase
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.
Protein Details
3. Diacylglycerol kinase
General function:
Involved in diacylglycerol kinase activity
Specific function:
Recycling of diacylglycerol produced during the turnover of membrane phospholipid
Gene Name:
dgkA
Uniprot ID:
P0ABN1
Molecular weight:
13245
Reactions
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl-sn-glycerol 3-phosphate.