Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB003673
Identification
Name: DG(16:0/18:0/0:0)
Description:DG(16:0/18:0/0:0) 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(16:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
Synonyms:
  • 1-hexadecanoyl-2-octadecanoyl-sn-glycerol
  • 1-palmitoyl-2-stearoyl-sn-glycerol
  • DAG(16:0/18:0)
  • DAG(34:0)
  • DG(16:0/18:0)
  • DG(34:0)
  • Diacylglycerol
  • Diacylglycerol(16:0/18:0)
  • Diacylglycerol(34:0)
  • Diglyceride
Chemical Formula: C37H72O5
Average Molecular Weight: 596.978
Monoisotopic Molecular Weight: 596.537975418
InChI Key: BFTGWUUHOMAGPO-DHUJRADRSA-N
InChI:InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1
CAS number: Not Available
IUPAC Name:(2S)-3-(hexadecanoyloxy)-2-hydroxypropyl octadecanoate
Traditional IUPAC Name: (2S)-3-(hexadecanoyloxy)-2-hydroxypropyl octadecanoate
SMILES:[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
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 Solubility1.83e-05 mg/mLALOGPS
logP10.18ALOGPS
logP12.89ChemAxon
logS-7.5ALOGPS
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
Refractivity176.9 m3·mol-1ChemAxon
Polarizability80.24 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 IDHMDB07100
Pubchem Compound ID91865028
Kegg IDNot Available
ChemSpider ID32697820
Wikipedia IDNot Available
BioCyc IDNot Available