Showing metabocard for DG(16:0/0:0/18:3n3) (BMDB0096345)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:36:33 UTC
Update Date2020-04-22 18:57:32 UTC
BMDB IDBMDB0096345
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(16:0/0:0/18:3n3)
DescriptionDG(16:0/0:0/18:3n3) 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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidHMDB
Diacylglycerol(34:3)HMDB
DG(16:0/0:0/18:3)HMDB
DAG(16:0/0:0/18:3W3)HMDB
DAG(16:0/0:0/18:3N3)HMDB
Diacylglycerol(16:0/0:0/18:3W3)HMDB
DG(16:0/0:0/18:3W3)HMDB
Diacylglycerol(16:0/0:0/18:3)HMDB
1-Palmitoyl-3-a-linolenoyl-sn-glycerolHMDB
DAG(16:0/0:0/18:3)HMDB
DAG(34:3)HMDB
DiacylglycerolHMDB
DG(34:3)HMDB
Diacylglycerol(16:0/0:0/18:3n3)HMDB
1-Hexadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(16:0/0:0/18:3n3)Lipid Annotator
Chemical FormulaC37H66O5
Average Molecular Weight590.93
Monoisotopic Molecular Weight590.491025225
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m1/s1
InChI KeyMYAYLXFSVQLRHH-RGDIWOFYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP9.78ALOGPS
logP11.81ChemAxon
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
Refractivity180.25 m³·mol⁻¹ChemAxon
Polarizability76.37 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, Positivesplash10-03ka-6394204000-25169358991fba653e72View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(16:0/0:0/18:3n3),1TMS,#1" TMS) - 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, Positivesplash10-03du-1095050000-dfa67128e32e8f37c166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-2194010000-30e33b57162dd4be994aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ys-1490010000-98c34475335c71f57076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0091010000-1b0ae2b76355a4be6838View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1090000000-16359aa5903f92eda6d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2090000000-fafcb4060bd7723b7ec0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1066090000-d114fd887a7645d6bbfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c09-6096010000-d55477d6a9d95d83bfefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2090000000-c9a8034cdb370576100cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-2034290000-42c916ab224272958bf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0m50-6169150000-6a571a153584825c8487View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-9688000000-7c0747ea9946857ced94View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056030
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098490
KNApSAcK IDNot Available
Chemspider ID74854398
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801752
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available