Showing metabocard for DG(18:2n6/0:0/20:2n6) (BMDB0096599)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:57:19 UTC
Update Date2020-04-22 18:59:08 UTC
BMDB IDBMDB0096599
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:2n6/0:0/20:2n6)
DescriptionDG(18:2n6/0:0/20:2n6) 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
(2S)-2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoic acidHMDB
DAG(18:2/0:0/20:2)HMDB
Diacylglycerol(18:2W6/0:0/20:2W6)HMDB
Diacylglycerol(18:2/0:0/20:2)HMDB
1-Linoleoyl-3-eicosadienoyl-sn-glycerolHMDB
DAG(18:2N6/0:0/20:2N6)HMDB
DG(38:4)HMDB
DiglycerideHMDB
DG(18:2/0:0/20:2)HMDB
DAG(38:4)HMDB
Diacylglycerol(18:2n6/0:0/20:2n6)HMDB
DiacylglycerolHMDB
DG(18:2W6/0:0/20:2W6)HMDB
Diacylglycerol(38:4)HMDB
1-(9Z,12Z-Octadecadienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
DAG(18:2W6/0:0/20:2W6)HMDB
DG(18:2n6/0:0/20:2n6)Lipid Annotator
Chemical FormulaC42H74O5
Average Molecular Weight659.049
Monoisotopic Molecular Weight658.553625483
IUPAC Name(2S)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-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)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19-20,22,40,43H,3-10,12,15,18,21,23-39H2,1-2H3/b13-11-,16-14-,19-17-,22-20-/t40-/m1/s1
InChI KeyHNGINWQAGMENJN-MUGAELCPSA-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
logP10.24ALOGPS
logP13.67ChemAxon
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 Count37ChemAxon
Refractivity204.37 m³·mol⁻¹ChemAxon
Polarizability85.25 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(18:2n6/0:0/20:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6u-1098006000-a14ab93520cb28d73032View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-2094111000-f2bbeb52e28606ba5126View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002e-1091230000-39c99209aa836642b75fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0095002000-0dbbf84cb3a13c974087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a73-1095000000-cf958d74b3708d322388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-3092000000-9a7b3de1b6524abcd19dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1019004000-a6a5253e060b5b70b20bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0q5j-4059000000-8f8b38f62821435d9d0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-4095000000-5e640738854a3d14840aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066u-3159077000-0dd4c5872e6ce2d6a9f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-2189041000-7aa245b2ff6e887421caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5539110000-a9c736198bcab740cfddView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056284
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098744
KNApSAcK IDNot Available
Chemspider ID74854631
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801984
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available