Showing metabocard for DG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (BMDB0007846)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:45:37 UTC
Update Date2020-05-11 18:37:44 UTC
BMDB IDBMDB0007846
Secondary Accession Numbers
  • BMDB07846
Metabolite Identification
Common NameDG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
DescriptionDG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 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. DG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Nervonoyl-2-docosahexaenoyl-sn-glycerolHMDB
DAG(24:1/22:6)HMDB
DAG(24:1N9/22:6N3)HMDB
DAG(24:1W9/22:6W3)HMDB
DAG(46:7)HMDB
DG(24:1/22:6)HMDB
DG(24:1N9/22:6N3)HMDB
DG(24:1W9/22:6W3)HMDB
DG(46:7)HMDB
DiacylglycerolHMDB
Diacylglycerol(24:1/22:6)HMDB
Diacylglycerol(24:1n9/22:6n3)HMDB
Diacylglycerol(24:1W9/22:6W3)HMDB
Diacylglycerol(46:7)HMDB
DiglycerideHMDB
1-(15Z-Tetracosanoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerolHMDB
DG(24:1(15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)Lipid Annotator
Chemical FormulaC49H82O5
Average Molecular Weight751.1724
Monoisotopic Molecular Weight750.616225734
IUPAC Name(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-hydroxypropyl (15Z)-tetracos-15-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,38,40,47,50H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,28-25-,34-32-,40-38-/t47-/m0/s1
InChI KeyISCSEXCARYZQEL-FFACQOFOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.34ALOGPS
logP15.69ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity239.93 m³·mol⁻¹ChemAxon
Polarizability94.73 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 (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, Positivesplash10-014i-0000000900-89ab8fbb5caff3293060View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00er-0009900900-b1161eb5176963d14364View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y9-0009900900-17b7fc2af83e02daa544View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0006200900-8f4faa6cc987c7288e71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-3009100100-a2a156069f15de828c41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07xs-3109000000-c2bccc2bf2277751b079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w2j-1009002500-aee311a757dc2e47931fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1029100000-28d352e82619398b0bb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0239010000-a0eb59a617a04e8ed619View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-5d26c8f911533d90dbf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-5d26c8f911533d90dbf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4k-0001900000-a1bc09222ba4bebd648eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-389b27e804a635bc05bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00er-0008800900-b6b1acfeaa7d6047e12dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y9-0008800900-d33319271a203b643634View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007846
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB025039
KNApSAcK IDNot Available
Chemspider ID24766504
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478596
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available