Showing metabocard for DG(14:0/0:0/18:3n6) (BMDB0096283)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:31:20 UTC
Update Date2020-04-22 18:57:09 UTC
BMDB IDBMDB0096283
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:0/0:0/18:3n6)
DescriptionDG(14:0/0:0/18:3n6) 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-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidHMDB
Diacylglycerol(14:0/0:0/18:3)HMDB
1-Myristoyl-3-g-linolenoyl-sn-glycerolHMDB
DAG(32:3)HMDB
DiglycerideHMDB
DAG(14:0/0:0/18:3N6)HMDB
Diacylglycerol(14:0/0:0/18:3W6)HMDB
Diacylglycerol(32:3)HMDB
Diacylglycerol(14:0/0:0/18:3n6)HMDB
DG(14:0/0:0/18:3)HMDB
DiacylglycerolHMDB
DG(32:3)HMDB
DAG(14:0/0:0/18:3W6)HMDB
DAG(14:0/0:0/18:3)HMDB
1-Tetradecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerolHMDB
DG(14:0/0:0/18:3W6)HMDB
DG(14:0/0:0/18:3n6)Lipid Annotator
Chemical FormulaC35H62O5
Average Molecular Weight562.876
Monoisotopic Molecular Weight562.459725096
IUPAC Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-32-33(36)31-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33,36H,3-10,12,14-15,18-19,21,23-32H2,1-2H3/b13-11-,17-16-,22-20-/t33-/m1/s1
InChI KeyZCKHYLCBZYBVEM-IVFLSWOASA-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
logP9.37ALOGPS
logP10.92ChemAxon
logS-7.5ALOGPS
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 Count31ChemAxon
Refractivity171.05 m³·mol⁻¹ChemAxon
Polarizability71.6 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, Positivesplash10-001l-7985244000-8be2c037be04eda5085dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:0/0:0/18:3n6),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, Positivesplash10-03di-1092040000-3891296f1f8ee6607d00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-2293010000-7704eeec74cde5f51062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u0-2590310000-6d2a98cb91b436bc0a4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0090010000-596b3bba5d5851000c5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1090000000-dc8e1242f8ad33289596View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2190000000-1ab1196f09fcdbccfb03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1075090000-821d26fba52babeea55fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0729-5093010000-6e67b4bbb4c53ea94d89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2190000000-7f958470e1b1ea31dc1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-1154390000-d1c40a30e2983d9015baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gw0-5389140000-b6fb333b6320aa19babfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9577000000-89dd7603865760163552View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055968
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098429
KNApSAcK IDNot Available
Chemspider ID74854346
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801700
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available