Showing metabocard for DG(20:3n6/0:0/18:4n3) (BMDB0096642)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:00:46 UTC
Update Date2020-04-22 18:59:25 UTC
BMDB IDBMDB0096642
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:3n6/0:0/18:4n3)
DescriptionDG(20:3n6/0:0/18:4n3) 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidHMDB
Diacylglycerol(38:7)HMDB
DAG(20:3/0:0/18:4)HMDB
DG(38:7)HMDB
DAG(38:7)HMDB
DAG(20:3W6/0:0/18:4W3)HMDB
1-Homo-g-linolenoyl-3-stearidonoyl-sn-glycerolHMDB
DG(20:3/0:0/18:4)HMDB
Diacylglycerol(20:3/0:0/18:4)HMDB
Diacylglycerol(20:3W6/0:0/18:4W3)HMDB
DAG(20:3N6/0:0/18:4N3)HMDB
DiacylglycerolHMDB
Diacylglycerol(20:3n6/0:0/18:4n3)HMDB
DG(20:3W6/0:0/18:4W3)HMDB
1-(8Z,11Z,14Z-Eicosatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(20:3n6/0:0/18:4n3)Lipid Annotator
Chemical FormulaC41H66O5
Average Molecular Weight638.974
Monoisotopic Molecular Weight638.491025225
IUPAC Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,39,42H,3-5,7,9-10,15-16,20,23,26,28-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m0/s1
InChI KeyIGLCHISYXFDCKV-HZNABPJSSA-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
logP8.65ALOGPS
logP12.14ChemAxon
logS-7.5ALOGPS
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 Count33ChemAxon
Refractivity203.12 m³·mol⁻¹ChemAxon
Polarizability78.68 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 GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:3n6/0:0/18:4n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1097016000-9654638b045c0769cff2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-2094011000-fcf7aac8a8e89ed1951dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0091220000-9f9a3db9b7d6c949a30bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0094002000-910dd87349c4289a9acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1094000000-b2bdbcf2727cb9833aa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3092000000-c957c1901e80ef972eddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06s9-3029003000-550743206347f1535fb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6079000000-d92f4d6ea88a828fbf4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5195000000-1325678fda36fa9e1826View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-2036097000-748f5f93d82baed9d92fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-1049010000-dae1232894d8b2425020View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0179000000-da2313bb474c6cc5e01cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056327
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098787
KNApSAcK IDNot Available
Chemspider ID74854671
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802025
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available