Showing metabocard for DG(16:0/0:0/20:2n6) (BMDB0096339)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:36:02 UTC
Update Date2020-04-22 18:57:30 UTC
BMDB IDBMDB0096339
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:0/0:0/20:2n6)
DescriptionDG(16:0/0:0/20:2n6) 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
(2R)-3-(Hexadecanoyloxy)-2-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoic acidHMDB
DiglycerideHMDB
DAG(16:0/0:0/20:2)HMDB
Diacylglycerol(36:2)HMDB
DG(36:2)HMDB
DAG(36:2)HMDB
Diacylglycerol(16:0/0:0/20:2W6)HMDB
1-Palmitoyl-3-eicosadienoyl-sn-glycerolHMDB
DAG(16:0/0:0/20:2N6)HMDB
DG(16:0/0:0/20:2W6)HMDB
Diacylglycerol(16:0/0:0/20:2)HMDB
DAG(16:0/0:0/20:2W6)HMDB
DiacylglycerolHMDB
DG(16:0/0:0/20:2)HMDB
1-Hexadecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
Diacylglycerol(16:0/0:0/20:2n6)HMDB
DG(16:0/0:0/20:2n6)Lipid Annotator
Chemical FormulaC39H72O5
Average Molecular Weight621.0
Monoisotopic Molecular Weight620.537975418
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m1/s1
InChI KeyNKMVPNPAABHTJF-NHCUFCNUSA-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
logP10.29ALOGPS
logP13.06ChemAxon
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 Count36ChemAxon
Refractivity188.34 m³·mol⁻¹ChemAxon
Polarizability81.68 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 (1 TMS) - 70eV, Positivesplash10-01w0-6494307000-1fb8cbd15fad7df8fdcbView in MoNA
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(16:0/0:0/20:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0mvu-1096005000-8119dda0a690ed2400c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dv-2194010000-0390fea45e5a0cb4840dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-1290220000-efc2628293e251ca5672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0094002000-8cf81dcaff373d4f8389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1094000000-41e8aca476bfcdea1089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-3092000000-55cf54d0381682f7d7a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-2038009000-067bc67385086ce5d4d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-5096001000-15e6cb09150ac905fa38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4197000000-f8cae49da26b0ad53bfeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1067139000-f35b1b5fdd4c0007a9f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07c6-6298022000-f46a7ef22a2756bcccebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9558000000-860f53a5bb7cd2aa3244View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056024
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098484
KNApSAcK IDNot Available
Chemspider ID74854392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801746
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available