Showing metabocard for DG(22:0/0:0/22:2n6) (BMDB0096417)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:42:22 UTC
Update Date2020-04-22 18:58:00 UTC
BMDB IDBMDB0096417
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(22:0/0:0/22:2n6)
DescriptionDG(22:0/0:0/22:2n6) 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-(Docosanoyloxy)-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoic acidHMDB
DG(44:2)HMDB
Diacylglycerol(22:0/0:0/22:2n6)HMDB
DAG(44:2)HMDB
1-Behenoyl-3-docosadienoyl-sn-glycerolHMDB
Diacylglycerol(22:0/0:0/22:2W6)HMDB
DAG(22:0/0:0/22:2W6)HMDB
DG(22:0/0:0/22:2)HMDB
DAG(22:0/0:0/22:2N6)HMDB
DiglycerideHMDB
Diacylglycerol(44:2)HMDB
DG(22:0/0:0/22:2W6)HMDB
DAG(22:0/0:0/22:2)HMDB
DiacylglycerolHMDB
1-Docosanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerolHMDB
Diacylglycerol(22:0/0:0/22:2)HMDB
DG(22:0/0:0/22:2n6)Lipid Annotator
Chemical FormulaC47H88O5
Average Molecular Weight733.216
Monoisotopic Molecular Weight732.663175934
IUPAC Name(2R)-3-(docosanoyloxy)-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-3-(docosanoyloxy)-2-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,45,48H,3-10,12,14-16,18,20-44H2,1-2H3/b13-11-,19-17-/t45-/m0/s1
InChI KeyBOINDJHOOSROAR-SGKUFLSRSA-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
logP10.87ALOGPS
logP16.61ChemAxon
logS-7.9ALOGPS
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 Count44ChemAxon
Refractivity225.14 m³·mol⁻¹ChemAxon
Polarizability98.85 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Negativesplash10-053r-1007500900-74eaf4cbba00ee5d8fdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00tu-2009000000-bfa0adb6ae77d79bf666View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1009000000-6154d6b86cc9379c043bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-1009211600-151385b7db46cf07e957View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02fx-1019310100-a2f9ca30185dbefa9c83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i0-4209420000-153e9e39dee3a92f8e3fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056102
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098562
KNApSAcK IDNot Available
Chemspider ID74854463
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801814
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available