Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB003692
Identification
Name: DG(18:0/18:1(9Z)/0:0)
Description:DG(18:0/18:1(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(18:0/18:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:
  • 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol
  • 1-stearoyl-2-oleoyl-sn-glycerol
  • DAG(18:0/18:1)
  • DAG(18:0/18:1n9)
  • DAG(18:0/18:1w9)
  • DAG(36:1)
  • DG(18:0/18:1)
  • DG(18:0/18:1n9)
  • DG(18:0/18:1w9)
  • DG(36:1)
  • Diacylglycerol
  • Diacylglycerol(18:0/18:1)
  • Diacylglycerol(18:0/18:1n9)
  • Diacylglycerol(18:0/18:1w9)
  • Diacylglycerol(36:1)
  • Diglyceride
Chemical Formula: C39H74O5
Average Molecular Weight: 623.016
Monoisotopic Molecular Weight: 622.553625483
InChI Key: IIPIJHXZZCPSGV-PXYGFXEISA-N
InChI:InChI=1S/C39H74O5/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/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m1/s1
CAS number: Not Available
IUPAC Name:(2S)-2-hydroxy-3-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
Traditional IUPAC Name: (2S)-2-hydroxy-3-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate
SMILES:[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility1.53e-05 mg/mLALOGPS
logP10.37ALOGPS
logP13.42ChemAxon
logS-7.6ALOGPS
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 Count37ChemAxon
Refractivity187.22 m3·mol-1ChemAxon
Polarizability82.99 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 IDNot Available
HMDB IDHMDB07160
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available