Showing metabocard for DG(24:0/0:0/20:3n9) (BMDB0096432)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:43:41 UTC
Update Date2020-04-22 18:58:05 UTC
BMDB IDBMDB0096432
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(24:0/0:0/20:3n9)
DescriptionDG(24:0/0:0/20:3n9) 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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl tetracosanoic acidHMDB
DAG(24:0/0:0/20:3N9)HMDB
DAG(24:0/0:0/20:3)HMDB
DAG(44:3)HMDB
Diacylglycerol(24:0/0:0/20:3W9)HMDB
Diacylglycerol(24:0/0:0/20:3)HMDB
DG(24:0/0:0/20:3W9)HMDB
Diacylglycerol(44:3)HMDB
DG(24:0/0:0/20:3)HMDB
Diacylglycerol(24:0/0:0/20:3n9)HMDB
1-Lignoceroyl-3-meadoyl-sn-glycerolHMDB
DiacylglycerolHMDB
DiglycerideHMDB
DAG(24:0/0:0/20:3W9)HMDB
1-Tetracosanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerolHMDB
DG(44:3)HMDB
DG(24:0/0:0/20:3n9)Lipid Annotator
Chemical FormulaC47H86O5
Average Molecular Weight731.2
Monoisotopic Molecular Weight730.647525869
IUPAC Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl tetracosanoate
Traditional Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-44-45(48)43-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,45,48H,3-17,19,21-26,28,30-32,34,36-44H2,1-2H3/b20-18-,29-27-,35-33-/t45-/m0/s1
InChI KeyCJGHKBFYZSGUBO-DHLNMGMWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP10.89ALOGPS
logP16.25ChemAxon
logS-7.9ALOGPS
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 Count43ChemAxon
Refractivity226.26 m³·mol⁻¹ChemAxon
Polarizability97.68 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1008300900-1e5025f9504075071c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0601-6029300100-a7c66e86c341a0e5927cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-3019000000-ad7d20626f2517bc2471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-1037210900-9150312377d9dbe42c0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2049100100-bf0c22f6cbf58268983aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-4439100000-d0aab3b27c5e57a26c1fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056117
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098577
KNApSAcK IDNot Available
Chemspider ID74854477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801828
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available