Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB003701
Identification
Name: DG(18:1(9Z)/18:1(9Z)/0:0)
Description:DG(18:1(9Z)/18:1(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(18:1(9Z)/18:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:
  • 1,2-di(9Z-octadecenoyl)-rac-glycerol
  • 1,2-Diolein
  • 1,2-dioleoyl-rac-glycerol
  • 3-hydroxy-2-(Z)-octadec-9-enoyloxypropyl (Z)-octadec-9-enoate
  • 3-Hydroxy-2-(Z)-octadec-9-enoyloxypropyl (Z)-octadec-9-enoic acid
  • 9-Octadecenoate (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester
  • 9-octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester
  • DAG(18:1/18:1)
  • DAG(36:2)
  • DG(18:1/18:1)
  • DG(36:2)
  • Diacylglycerol
  • Diacylglycerol(18:1/18:1)
  • Diacylglycerol(36:2)
  • Diglyceride
  • GLYCEROL DIOLEATE
  • GLYCEROL dioleic acid
Chemical Formula: C39H72O5
Average Molecular Weight: 620.986
Monoisotopic Molecular Weight: 620.537975414
InChI Key: DRAWQKGUORNASA-CLFAGFIQSA-N
InChI:InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
CAS number: Not Available
IUPAC Name:2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
Traditional IUPAC Name: 2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
SMILES:CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Glycerolipids
Sub ClassDiradylglycerols
Direct Parent 1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • 1-alkyl,3-acylglycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 mg/mLALOGPS
logP10.28ALOGPS
logP13.06ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 Å2ChemAxon
Rotatable Bond Count36ChemAxon
Refractivity188.34 m3·mol-1ChemAxon
Polarizability81.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Pathways: Not Available
Spectra
Spectra:
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 ID75735
HMDB IDHMDB56197
Pubchem Compound ID5497165
Kegg IDNot Available
ChemSpider ID4593735
Wikipedia IDNot Available
BioCyc IDNot Available