Showing metabocard for DG(18:0/0:0/20:3n6) (BMDB0096366)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:38:13 UTC
Update Date2020-04-22 18:57:40 UTC
BMDB IDBMDB0096366
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:0/0:0/20:3n6)
DescriptionDG(18:0/0:0/20:3n6) 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-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidHMDB
1-Stearoyl-3-homo-g-linolenoyl-sn-glycerolHMDB
Diacylglycerol(18:0/0:0/20:3n6)HMDB
DAG(18:0/0:0/20:3W6)HMDB
Diacylglycerol(18:0/0:0/20:3W6)HMDB
Diacylglycerol(38:3)HMDB
DiglycerideHMDB
DG(18:0/0:0/20:3)HMDB
DAG(18:0/0:0/20:3)HMDB
DG(38:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:0/0:0/20:3)HMDB
DG(18:0/0:0/20:3W6)HMDB
DAG(18:0/0:0/20:3N6)HMDB
1-Octadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolHMDB
DAG(38:3)HMDB
DG(18:0/0:0/20:3n6)Lipid Annotator
Chemical FormulaC41H74O5
Average Molecular Weight647.038
Monoisotopic Molecular Weight646.553625483
IUPAC Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,39,42H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3/b13-11-,19-17-,24-22-/t39-/m1/s1
InChI KeyYNXSZFJTQAXTIZ-KHLJEIKVSA-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
logP10.39ALOGPS
logP13.58ChemAxon
logS-7.8ALOGPS
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 Count37ChemAxon
Refractivity198.65 m³·mol⁻¹ChemAxon
Polarizability84.52 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(18:0/0:0/20:3n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02bn-1097005000-7abcbc5b74051a675c3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-2094011000-c431ebd8ed7cc1c02a89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-1091020000-4213d98aca2db794d08bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aps-0094002000-86fa6b258c6f093a9237View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0apr-1094000000-94be2b3fb46f31e54320View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apr-3092000000-f61dead4d832e2b7b890View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1066039000-9892267e40a21a11dd59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l9-5279051000-6be5e7eec4e6f9f487a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-5249000000-66537de21b3fa7b89159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1019007000-7f2d30f027a12263dbedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ub-6079001000-1d6def88befe69180b24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5197000000-e55182b5994d2355d0c6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056051
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098511
KNApSAcK IDNot Available
Chemspider ID74854415
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801769
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available