Showing metabocard for DG(20:2n6/0:0/20:2n6) (BMDB0096624)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:59:19 UTC
Update Date2020-04-22 18:59:18 UTC
BMDB IDBMDB0096624
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:2n6/0:0/20:2n6)
DescriptionDG(20:2n6/0:0/20:2n6) 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
2-Hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (11Z)-icosa-11,14-dienoic acidHMDB
DAG(20:2W6/0:0/20:2W6)HMDB
DG(20:2W6/0:0/20:2W6)HMDB
Diacylglycerol(20:2n6/0:0/20:2n6)HMDB
DAG(20:2N6/0:0/20:2N6)HMDB
DiglycerideHMDB
Diacylglycerol(40:4)HMDB
DAG(40:4)HMDB
DG(20:2/0:0/20:2)HMDB
DiacylglycerolHMDB
Diacylglycerol(20:2W6/0:0/20:2W6)HMDB
DG(40:4)HMDB
DAG(20:2/0:0/20:2)HMDB
Diacylglycerol(20:2/0:0/20:2)HMDB
1-(11Z,14Z-Eicosadienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
1-Eicosadienoyl-3-eicosadienoyl-sn-glycerolHMDB
DG(20:2n6/0:0/20:2n6)Lipid Annotator
Chemical FormulaC43H76O5
Average Molecular Weight673.076
Monoisotopic Molecular Weight672.569275547
IUPAC Name2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C43H76O5/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/h11-14,17-20,41,44H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChI KeyDTYJJPBZERPKOU-MAZCIEHSSA-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
logP10.36ALOGPS
logP14.11ChemAxon
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 Count38ChemAxon
Refractivity208.97 m³·mol⁻¹ChemAxon
Polarizability87.4 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, Positivesplash10-00dl-1066009000-6cfdb1ee5ca21f6b8cf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mp-2194011000-d9fade4722529760da3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-1191110000-afd81f8855c170d9469eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0abi-0069007000-c8d8740dd08c4996c8d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1059000000-1651a20f8fb53e69e2f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-4096000000-ae9c84ccdf596fb777aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0230-1009004000-cd0ee63986ce7f1b5259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tk-3039000000-26d664f905c7e877d98cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2049000000-e55a5514f276dedfd839View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00yi-3029065000-972f2177df3902718c61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lu-1069052000-f4ea04c616d6556b8c47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2339010000-56c0e6d528e2e774ed0cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056309
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098769
KNApSAcK IDNot Available
Chemspider ID58191550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802008
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available