Showing metabocard for DG(18:2n6/0:0/18:4n3) (BMDB0096606)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:57:54 UTC
Update Date2020-04-22 18:59:11 UTC
BMDB IDBMDB0096606
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:2n6/0:0/18:4n3)
DescriptionDG(18:2n6/0:0/18:4n3) 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 (9Z,12Z)-nonadeca-9,12-dienoic acidHMDB
Diacylglycerol(18:2/0:0/18:4)HMDB
Diacylglycerol(18:2n6/0:0/18:4n3)HMDB
DG(18:2W6/0:0/18:4W3)HMDB
DAG(18:2/0:0/18:4)HMDB
1-Linoleoyl-3-stearidonoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(36:6)HMDB
Diacylglycerol(18:2W6/0:0/18:4W3)HMDB
DAG(18:2W6/0:0/18:4W3)HMDB
DiacylglycerolHMDB
DG(18:2/0:0/18:4)HMDB
DAG(18:2N6/0:0/18:4N3)HMDB
DG(36:6)HMDB
1-(9Z,12Z-Octadecadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerolHMDB
DAG(36:6)HMDB
DG(18:2n6/0:0/18:4n3)Lipid Annotator
Chemical FormulaC40H66O5
Average Molecular Weight626.963
Monoisotopic Molecular Weight626.491025225
IUPAC Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]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/C\C=C/CC
InChI Identifier
InChI=1S/C40H66O5/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/h6,8,12-15,18-21,24,26,38,41H,3-5,7,9-11,16-17,22-23,25,27-37H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-/t38-/m0/s1
InChI KeyJODFYBIHEFCIFI-MHGYVTJFSA-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
logP9ALOGPS
logP12.05ChemAxon
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 Count33ChemAxon
Refractivity197.4 m³·mol⁻¹ChemAxon
Polarizability78.33 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 (1 TMS) - 70eV, Positivesplash10-053r-7492404000-3ec72f84a5e1b4b9b24fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 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(18:2n6/0:0/18:4n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-057j-2039005000-bdb3eb2ad7abe78d12abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-7098000000-d94b8a625b2ff0a05ec0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-3091000000-7098b2d32877d3807e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3148079000-fc5c96033095034ae0d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-1159021000-fc74551750a30c6ffa2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1239000000-40594d4540a3bb4bc618View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056291
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098751
KNApSAcK IDNot Available
Chemspider ID74854638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801991
PDB IDNot Available
ChEBI ID178352
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available