DG(22:0/22:1(13Z)/0:0) (CHEM036945)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 08:52:57 UTC
Update Date2016-11-09 01:21:35 UTC
Accession NumberCHEM036945
Identification
Common NameDG(22:0/22:1(13Z)/0:0)
ClassSmall Molecule
DescriptionDG(22:0/22:0/0:0), also known as DG(22:0/22:0) or dg(22:0/22:0/0:0), belongs to the class of organic compounds known as 1,2-dg(22:0/22:0/0:0)s. These are dg(22:0/22:0/0:0)s containing a glycerol acylated at positions 1 and 2. Thus, DG(22:0/22:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(22:0/22:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. DG(22:0/22:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, DG(22:0/22:0/0:0) can be biosynthesized from PA(22:0/22:0); which is mediated by the enzyme phosphatidate phosphatase. In addition, DG(22:0/22:0/0:0) and docosanoyl-CoA can be converted into TG(22:0/22:0/22:0) through the action of the enzyme dg(22:0/22:0/0:0) O-acyltransferase. In cattle, DG(22:0/22:0/0:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(22:0/22:0/22:0) pathway.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DG(22:0/22:0)HMDB
Diacylglycerol(44:0)HMDB
DAG(44:0)HMDB
DG(44:0)HMDB
DiglycerideHMDB
Diacylglycerol(22:0/22:0)HMDB
DiacylglycerolHMDB
1,2-Dibehenoyl-rac-glycerolHMDB
1,2-Didocosanoyl-rac-glycerolHMDB
DAG(22:0/22:0)HMDB
DG(22:0/22:0/0:0)Lipid Annotator
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry NumberNot Available
IUPAC Name(2S)-1-(docosanoyloxy)-3-hydroxypropan-2-yl docosanoate
Traditional Namediacylglycerol
SMILESNot Available
InChI IdentifierNot Available
InChI KeyNot Available
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
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 Solubility1.3e-05 g/LALOGPS
logP10.79ALOGPS
logP17.34ChemAxon
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 Count46ChemAxon
Refractivity222.91 m³·mol⁻¹ChemAxon
Polarizability101.12 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 GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-471203bec85cd15112fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0009000900-fead69d10c2fbcd099c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0009000900-7df3e603928b5082b0ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-a2748a9f97c9302a930fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0008000900-e4d816dd5e0e9d2f9d31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0008000900-f50fd5f75d6a0c79c7c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0001900100-f23e752164d5b79c15eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00rj-1009100700-9a122489d0822b3e358aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-1119000200-aecb16b97332634bb5a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-6409000000-880038e102f17f37c30dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1006300900-0f747e8417d239c24af0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-1009000000-e1746df5a41e53f4ce72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-0009000000-971c9938e107ab8035e5Spectrum
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 IDHMDB0007608
FooDB IDFDB024801
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 ID9543923
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available