Showing metabocard for DG(24:1n9/0:0/20:4n6) (BMDB0096587)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:56:21 UTC
Update Date2020-04-22 18:59:04 UTC
BMDB IDBMDB0096587
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(24:1n9/0:0/20:4n6)
DescriptionDG(24:1n9/0:0/20:4n6) 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,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (15Z)-tetracos-15-enoic acidHMDB
Diacylglycerol(24:1/0:0/20:4)HMDB
DAG(24:1N9/0:0/20:4N6)HMDB
DAG(24:1W9/0:0/20:4W6)HMDB
DiglycerideHMDB
DG(44:5)HMDB
Diacylglycerol(24:1n9/0:0/20:4n6)HMDB
DG(24:1/0:0/20:4)HMDB
Diacylglycerol(24:1W9/0:0/20:4W6)HMDB
DAG(24:1/0:0/20:4)HMDB
DiacylglycerolHMDB
1-Nervonoyl-3-arachidonoyl-sn-glycerolHMDB
Diacylglycerol(44:5)HMDB
DG(24:1W9/0:0/20:4W6)HMDB
1-(15Z-Tetracosanoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerolHMDB
DAG(44:5)HMDB
DG(24:1n9/0:0/20:4n6)Lipid Annotator
Chemical FormulaC47H82O5
Average Molecular Weight727.168
Monoisotopic Molecular Weight726.61622574
IUPAC Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H82O5/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/h12,14,17-20,27,29,33,35,45,48H,3-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/b14-12-,19-17-,20-18-,29-27-,35-33-/t45-/m0/s1
InChI KeyRJLIQZNDYITXAH-OXGRNNGBSA-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
logP10.63ALOGPS
logP15.53ChemAxon
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 Count41ChemAxon
Refractivity228.49 m³·mol⁻¹ChemAxon
Polarizability95.39 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, Negativesplash10-056r-2009300600-374799580fc296b5b32aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g1-6049400100-c194ff8bfa92238a2855View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-100a-4019000000-019158156064a843f037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-2229531700-c9e50934cf89a0db8ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-070b-2139210100-6932a1791d566c246f06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2139010000-258dda4c6f4bd6786332View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056272
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098732
KNApSAcK IDNot Available
Chemspider ID74854620
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801973
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available