Showing metabocard for DG(14:0/0:0/18:4n3) (BMDB0096291)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:31:58 UTC
Update Date2020-04-22 18:57:12 UTC
BMDB IDBMDB0096291
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:0/0:0/18:4n3)
DescriptionDG(14:0/0:0/18:4n3) 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-(tetradecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acidHMDB
DAG(14:0/0:0/18:4N3)HMDB
DG(32:4)HMDB
DAG(14:0/0:0/18:4)HMDB
DG(14:0/0:0/18:4)HMDB
Diacylglycerol(14:0/0:0/18:4)HMDB
DiglycerideHMDB
Diacylglycerol(32:4)HMDB
Diacylglycerol(14:0/0:0/18:4n3)HMDB
1-Myristoyl-3-stearidonoyl-sn-glycerolHMDB
DAG(32:4)HMDB
DiacylglycerolHMDB
DAG(14:0/0:0/18:4W3)HMDB
Diacylglycerol(14:0/0:0/18:4W3)HMDB
1-Tetradecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerolHMDB
DG(14:0/0:0/18:4W3)HMDB
DG(14:0/0:0/18:4n3)Lipid Annotator
Chemical FormulaC35H60O5
Average Molecular Weight560.86
Monoisotopic Molecular Weight560.444075032
IUPAC Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C35H60O5/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/h5,7,11,13,16-17,20,22,33,36H,3-4,6,8-10,12,14-15,18-19,21,23-32H2,1-2H3/b7-5-,13-11-,17-16-,22-20-/t33-/m1/s1
InChI KeyXZHKCTQNGKKTBK-GSBCBEKWSA-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
logP8.83ALOGPS
logP10.56ChemAxon
logS-7.3ALOGPS
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 Count30ChemAxon
Refractivity172.17 m³·mol⁻¹ChemAxon
Polarizability70.09 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, Positivesplash10-05o9-7974204000-86a5a847227329a6a4b3View 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 ("DG(14:0/0:0/18:4n3),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, Positivesplash10-08fr-1092040000-41c5300767d98c96ca79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ce9-2293010000-bf04efa3dec23dbadd0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u0-2690110000-b2efd540e9d939fef086View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0090010000-8165d670b9e3ca718b1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1090000000-bc6729ce942ed934d1c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2190000000-743edcd760477a558da7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1144390000-c27b885468690ce6df44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zn9-3379130000-3e9ba95fdd74093b28bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-4395000000-37351b7f095bc62a7a5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1085090000-1cfd1878d9bc13286a7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-5093010000-3e155faebf3d7afdabc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2190000000-0e4e0b583c52775f2058View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055976
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098437
KNApSAcK IDNot Available
Chemspider ID74854354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801708
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available