Showing metabocard for DG(18:2n6/0:0/18:3n6) (BMDB0096598)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:57:14 UTC
Update Date2020-04-22 18:59:08 UTC
BMDB IDBMDB0096598
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:2n6/0:0/18:3n6)
DescriptionDG(18:2n6/0:0/18:3n6) 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)-octadeca-6,9,12-trienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoic acidHMDB
DAG(18:2/0:0/18:3)HMDB
1-Linoleoyl-3-g-linolenoyl-sn-glycerolHMDB
DG(18:2/0:0/18:3)HMDB
DAG(18:2W6/0:0/18:3W6)HMDB
DG(36:5)HMDB
DiglycerideHMDB
Diacylglycerol(18:2/0:0/18:3)HMDB
DG(18:2W6/0:0/18:3W6)HMDB
Diacylglycerol(18:2n6/0:0/18:3n6)HMDB
Diacylglycerol(36:5)HMDB
DiacylglycerolHMDB
DAG(36:5)HMDB
Diacylglycerol(18:2W6/0:0/18:3W6)HMDB
1-(9Z,12Z-Octadecadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerolHMDB
DAG(18:2N6/0:0/18:3N6)HMDB
DG(18:2n6/0:0/18:3n6)Lipid Annotator
Chemical FormulaC40H68O5
Average Molecular Weight628.979
Monoisotopic Molecular Weight628.50667529
IUPAC Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,24,26,38,41H,3-11,16-17,22-23,25,27-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19-,26-24-/t38-/m0/s1
InChI KeyDQSHOTZVAMTFFY-YKOUHSFPSA-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
logP9.58ALOGPS
logP12.42ChemAxon
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
Refractivity196.29 m³·mol⁻¹ChemAxon
Polarizability79.94 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 GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(18:2n6/0:0/18:3n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2147079000-ef6124968205709dd0e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-3169031000-0afae8427ee91dc4b96aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2429000000-964b9ea8013300dca823View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3039005000-b2229be24a199969b1f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ayi-5069000000-d7e5d7a0e2600214e5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-3091000000-9695353cb725d9549b60View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056283
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098743
KNApSAcK IDNot Available
Chemspider ID74854630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801983
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available