Showing metabocard for DG(20:2n6/0:0/20:4n6) (BMDB0096626)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:59:29 UTC
Update Date2020-04-22 18:59:19 UTC
BMDB IDBMDB0096626
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:2n6/0:0/20:4n6)
DescriptionDG(20:2n6/0:0/20:4n6) 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)-2-Hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidHMDB
Diacylglycerol(40:6)HMDB
Diacylglycerol(20:2W6/0:0/20:4W6)HMDB
DG(20:2/0:0/20:4)HMDB
DAG(20:2N6/0:0/20:4N6)HMDB
DAG(20:2/0:0/20:4)HMDB
DAG(40:6)HMDB
1-Eicosadienoyl-3-arachidonoyl-sn-glycerolHMDB
DiglycerideHMDB
DG(40:6)HMDB
DG(20:2W6/0:0/20:4W6)HMDB
DiacylglycerolHMDB
DAG(20:2W6/0:0/20:4W6)HMDB
Diacylglycerol(20:2/0:0/20:4)HMDB
1-(11Z,14Z-Eicosadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerolHMDB
Diacylglycerol(20:2n6/0:0/20:4n6)HMDB
DG(20:2n6/0:0/20:4n6)Lipid Annotator
Chemical FormulaC43H72O5
Average Molecular Weight669.044
Monoisotopic Molecular Weight668.537975418
IUPAC Name(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,41,44H,3-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1
InChI KeyODIFDYMVTZMQLS-SZDMVCCJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentOther hydroxyeicosapolyenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP9.69ALOGPS
logP13.39ChemAxon
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 Count36ChemAxon
Refractivity211.21 m³·mol⁻¹ChemAxon
Polarizability85.61 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, Positivesplash10-014l-1067009000-54592c403956c912bfeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-2094001000-f2d6ab1f0809ce2af2a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-0191200000-c0c9cdb43e0f927a983bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0069006000-24f404f10fa5620f5e7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1059000000-40c85225d82848da7cb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-3098000000-09f61b23b934fec1d36cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-1009003000-c835399b6ea254e5bddbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0m50-5049000000-3bc87089fb3b7946f4d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-3049000000-28fe54dc88cffd837942View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0300-4128097000-19c1cf6b99d6608ed5fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1039021000-0d472482788e8b63d8f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0019000000-f920bafec195b0a5a47eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056311
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098771
KNApSAcK IDNot Available
Chemspider ID74854656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802010
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available