Show more...
Record Information
Version2.0
Created at2022-09-02 14:55:48 UTC
Updated at2022-09-02 14:55:48 UTC
NP-MRD IDNP0157523
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-dipalmitoyl-rac-glycerol
Description1,2-Dipalmitoylglycerol, also known as 1,2-dihexadecanoylglycerol or DG(16:0/16:0/0:0), Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, 1,2-dipalmitoylglycerol is considered to be a diradylglycerol lipid molecule. 1,2-dipalmitoyl-rac-glycerol is found in Sciadopitys verticillata. 1,2-Dipalmitoylglycerol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
1,2-DihexadecanoylglycerolChEBI
DG(16:0/16:0/0:0)ChEBI
Glyceryl 1,2-dihexadecanoateChEBI
Glyceryl 1,2-dipalmitateChEBI
Glyceryl 1,2-dihexadecanoic acidGenerator
Glyceryl 1,2-dipalmitic acidGenerator
Chemical FormulaC35H68O5
Average Mass568.9114 Da
Monoisotopic Mass568.50668 Da
IUPAC Name1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate
Traditional Name1,2-dipalmitoyl-rac-glycerol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3
InChI KeyJEJLGIQLPYYGEE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sciadopitys verticillataLOTUS Database
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 acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • 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 Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.91ALOGPS
logP12ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity167.7 m³·mol⁻¹ChemAxon
Polarizability75.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99931
PDB IDNot Available
ChEBI ID78090
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]