Showing metabocard for DG(16:0/0:0/24:0) (BMDB0096328)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:35:02 UTC
Update Date2020-04-22 18:57:26 UTC
BMDB IDBMDB0096328
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:0/0:0/24:0)
DescriptionDG(16:0/0:0/24:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-3-(Hexadecanoyloxy)-2-hydroxypropyl tetracosanoic acidHMDB
DG(40:0)HMDB
DAG(40:0)HMDB
DiglycerideHMDB
DAG(16:0/0:0/24:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(40:0)HMDB
Diacylglycerol(16:0/0:0/24:0)HMDB
1-Hexadecanoyl-3-tetracosanoyl-sn-glycerolHMDB
1-Palmitoyl-3-lignoceroyl-sn-glycerolHMDB
DG(16:0/0:0/24:0)Lipid Annotator
Chemical FormulaC43H84O5
Average Molecular Weight681.14
Monoisotopic Molecular Weight680.631875805
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl tetracosanoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m1/s1
InChI KeyFDYFMUPXONFPMK-VQJSHJPSSA-N
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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP10.65ALOGPS
logP15.56ChemAxon
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 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity204.51 m³·mol⁻¹ChemAxon
Polarizability93.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0035209000-1826defcdb52deab53e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06fr-4079302000-603d4f8e4d0e8062bda2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap4-2289000000-0e6569231a179fed59e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2126319000-f61b40993f64aef4f02aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0mbi-9224113000-0b9cf0d88b88fe52aa48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9411100000-fc2b2c5974073c060b2fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056013
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098473
KNApSAcK IDNot Available
Chemspider ID74854382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801736
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available