Showing metabocard for DG(24:1n9/0:0/18:2n6) (BMDB0096583)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:56:02 UTC
Update Date2020-04-22 18:59:02 UTC
BMDB IDBMDB0096583
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(24:1n9/0:0/18:2n6)
DescriptionDG(24:1n9/0:0/18:2n6) 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-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (15Z)-tetracos-15-enoic acidHMDB
DAG(24:1/0:0/18:2)HMDB
DAG(24:1N9/0:0/18:2N6)HMDB
DG(24:1/0:0/18:2)HMDB
Diacylglycerol(24:1W9/0:0/18:2W6)HMDB
Diacylglycerol(24:1/0:0/18:2)HMDB
DAG(24:1W9/0:0/18:2W6)HMDB
DAG(42:3)HMDB
DG(42:3)HMDB
DiglycerideHMDB
DG(24:1W9/0:0/18:2W6)HMDB
1-Nervonoyl-3-linoleoyl-sn-glycerolHMDB
DiacylglycerolHMDB
Diacylglycerol(42:3)HMDB
1-(15Z-Tetracosanoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
Diacylglycerol(24:1n9/0:0/18:2n6)HMDB
DG(24:1n9/0:0/18:2n6)Lipid Annotator
Chemical FormulaC46H84O5
Average Molecular Weight717.173
Monoisotopic Molecular Weight716.631875805
IUPAC Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C46H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,26,44,47H,3-13,15,18,21-25,27-43H2,1-2H3/b16-14-,19-17-,26-20-/t44-/m0/s1
InChI KeyQHADFVSKPZYWNX-SMNXBBBBSA-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
logP10.77ALOGPS
logP15.81ChemAxon
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 Count42ChemAxon
Refractivity221.66 m³·mol⁻¹ChemAxon
Polarizability95.04 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, Negativesplash10-014i-2028601900-d1a119abd733f0d9501fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-062a-6059600100-3394d7ea42b77274c2eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mo-5189000000-7219482911806de9a080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2118952700-d2865697c191d14fd1bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2239301000-c116c410c92e87fe5c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-6639200000-98eef64d9e24c926da7eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056268
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098728
KNApSAcK IDNot Available
Chemspider ID74854616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801969
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available