DG(24:0/24:0/0:0) (CHEM037154)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 09:23:38 UTC
Update Date2016-11-09 01:21:38 UTC
Accession NumberCHEM037154
Identification
Common NameDG(24:0/24:0/0:0)
ClassSmall Molecule
DescriptionDG(24:0/24:0/0:0), also known as DAG(24:0/24:0) or dg(24:0/24:0/0:0), belongs to the class of organic compounds known as 1,2-dg(24:0/24:0/0:0)s. These are dg(24:0/24:0/0:0)s containing a glycerol acylated at positions 1 and 2. DG(24:0/24:0/0:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). DG(24:0/24:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, DG(24:0/24:0/0:0) can be biosynthesized from PA(24:0/24:0); which is catalyzed by the enzyme phosphatidate phosphatase. In addition, DG(24:0/24:0/0:0) and tetracosanoyl-CoA can be converted into TG(24:0/24:0/24:0) through the action of the enzyme dg(24:0/24:0/0:0) O-acyltransferase. In cattle, DG(24:0/24:0/0:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(24:0/24:0/24:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DAG(24:0/24:0)HMDB
Diacylglycerol(48:0)HMDB
DAG(48:0)HMDB
DiglycerideHMDB
Diacylglycerol(24:0/24:0)HMDB
DG(24:0/24:0)HMDB
DiacylglycerolHMDB
DG(48:0)HMDB
1,2-Dilignoceroyl-rac-glycerolHMDB
1,2-Ditetracosanoyl-rac-glycerolHMDB
DG(24:0/24:0/0:0)Lipid Annotator
Chemical FormulaC51H100O5
Average Molecular Mass793.337 g/mol
Monoisotopic Mass792.757 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-hydroxy-3-(tetracosanoyloxy)propan-2-yl tetracosanoate
Traditional Namediacylglycerol
SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C51H100O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,52H,3-48H2,1-2H3/t49-/m0/s1
InChI KeyVMBHVRBCFKYCLJ-GGCSAXROSA-N
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 DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.87ALOGPS
logP19.12ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity241.31 m³·mol⁻¹ChemAxon
Polarizability109.66 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-690147cc4a3ee20e49ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900710-c4bfe978cb5297b1f2a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0000900360-dbfb640185afd361ecfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-eb9e977d02e059b7c15dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-eb9e977d02e059b7c15dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0001900010-2cec15d3d79a3d2cf108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-849af1ede963c5635701Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900710-8df537ad59bad33cbe58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0000900360-6d0bce798f50ae657545Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1005400900-89b853af017ea2384165Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1009200000-2ea31edefe35c5d041d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0009000000-bfdaeae039b3e0acde9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-1005800900-702baf8de9484b459aeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-2119800300-db8a11362c1ff5e8f573Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-6409400000-cd5aa968e3563fe72b3aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0007818
FooDB IDFDB025011
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID53478568
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available