Showing metabocard for DG(20:3n6/0:0/20:5n3) (BMDB0096644)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:00:56 UTC
Update Date2020-04-22 18:59:26 UTC
BMDB IDBMDB0096644
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:3n6/0:0/20:5n3)
DescriptionDG(20:3n6/0:0/20:5n3) 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-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidHMDB
Diacylglycerol(20:3W6/0:0/20:5W3)HMDB
DG(20:3/0:0/20:5)HMDB
Diacylglycerol(40:8)HMDB
DiglycerideHMDB
DAG(20:3N6/0:0/20:5N3)HMDB
Diacylglycerol(20:3n6/0:0/20:5n3)HMDB
DG(20:3W6/0:0/20:5W3)HMDB
DiacylglycerolHMDB
DAG(20:3W6/0:0/20:5W3)HMDB
Diacylglycerol(20:3/0:0/20:5)HMDB
DG(40:8)HMDB
1-Homo-g-linolenoyl-3-eicosapentaenoyl-sn-glycerolHMDB
DAG(40:8)HMDB
1-(8Z,11Z,14Z-Eicosatrienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
DAG(20:3/0:0/20:5)HMDB
DG(20:3n6/0:0/20:5n3)Lipid Annotator
Chemical FormulaC43H68O5
Average Molecular Weight665.012
Monoisotopic Molecular Weight664.50667529
IUPAC Name(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C43H68O5/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/h5,7,11-14,17-20,23-26,29,31,41,44H,3-4,6,8-10,15-16,21-22,27-28,30,32-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1
InChI KeyDYXHJOSMOUGSKF-QMFDVIECSA-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
logP12.66ChemAxon
logS-7.6ALOGPS
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 Count34ChemAxon
Refractivity213.44 m³·mol⁻¹ChemAxon
Polarizability81.87 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, Positivesplash10-0670-1067009000-2af914ed015d32075fd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-2196001000-c8870771f423b2936939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-0091020000-f44f1f0b80059b7a79e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bti-0069006000-fb0231b00cb087465a4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1059000000-f57c388863b78c4ecb06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-3097000000-1771197eb7f659f93ba6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1009003000-8d24c3e6f64971c9f4fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3049000000-ceed7d430b9c586d6ab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-4069000000-23429ba32ad1e3ccb43bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1027089000-b30c0bb3e1afd1b5da8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0039031000-05fe1f0beae6ee9f8ea4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0039010000-c75edf153f1c216a0e95View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056329
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098789
KNApSAcK IDNot Available
Chemspider ID74854673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802027
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available