Showing metabocard for DG(15:0/0:0/18:3n6) (BMDB0096311)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:33:36 UTC
Update Date2020-04-22 18:57:19 UTC
BMDB IDBMDB0096311
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(15:0/0:0/18:3n6)
DescriptionDG(15:0/0:0/18:3n6) 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-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidHMDB
Diacylglycerol(15:0/0:0/18:3n6)HMDB
DAG(33:3)HMDB
DG(15:0/0:0/18:3W6)HMDB
DG(33:3)HMDB
DAG(15:0/0:0/18:3)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
DAG(15:0/0:0/18:3N6)HMDB
1-Pentadecanoyl-3-g-linolenoyl-sn-glycerolHMDB
Diacylglycerol(15:0/0:0/18:3)HMDB
DG(15:0/0:0/18:3)HMDB
Diacylglycerol(15:0/0:0/18:3W6)HMDB
Diacylglycerol(33:3)HMDB
1-Pentadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerolHMDB
DAG(15:0/0:0/18:3W6)HMDB
DG(15:0/0:0/18:3n6)Lipid Annotator
Chemical FormulaC36H64O5
Average Molecular Weight576.903
Monoisotopic Molecular Weight576.475375161
IUPAC Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-33-34(37)32-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,34,37H,3-10,12,14-16,19-20,22,24-33H2,1-2H3/b13-11-,18-17-,23-21-/t34-/m1/s1
InChI KeyFQCRHNBOZNQVTF-RUJVDBHHSA-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
logP9.6ALOGPS
logP11.36ChemAxon
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 Count32ChemAxon
Refractivity175.65 m³·mol⁻¹ChemAxon
Polarizability73.74 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, Positivesplash10-01xd-7985235000-a2c68a3d1a49b174c11dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(15:0/0:0/18:3n6),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, Positivesplash10-004i-1092040000-1fe92ce3bd48493a4956View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08j1-2192010000-dca6d28ee080ad92a905View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-1690210000-f0c7518ae44e6ea9c9c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05dl-0090010000-be7145ddceb2c825bf59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05bf-1090000000-55083ef7aabbb841d9f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bf-3190000000-2b8c6b55be1a4a905de1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1075090000-b5c15e57cc74542b3b83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fu-4093000000-aef33492472acaefea1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-2190000000-1255c1ac5ca857d6829fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2154390000-f72c6e2efb0ff535f095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ly9-8289140000-d33c178910564f7ee36eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-7596000000-834ba32bf2dfe409ab20View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055996
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098457
KNApSAcK IDNot Available
Chemspider ID74854369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801723
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available