Showing metabocard for DG(18:2n6/0:0/22:6n3) (BMDB0096610)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:58:13 UTC
Update Date2020-04-22 18:59:12 UTC
BMDB IDBMDB0096610
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:2n6/0:0/22:6n3)
DescriptionDG(18:2n6/0:0/22:6n3) 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 (4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoic acidHMDB
Diacylglycerol(18:2/0:0/22:6)HMDB
DAG(18:2N6/0:0/22:6N3)HMDB
Diacylglycerol(40:8)HMDB
DAG(18:2/0:0/22:6)HMDB
DiglycerideHMDB
DG(18:2W6/0:0/22:6W3)HMDB
Diacylglycerol(18:2n6/0:0/22:6n3)HMDB
Diacylglycerol(18:2W6/0:0/22:6W3)HMDB
DG(18:2/0:0/22:6)HMDB
DiacylglycerolHMDB
DG(40:8)HMDB
DAG(40:8)HMDB
DAG(18:2W6/0:0/22:6W3)HMDB
1-(9Z,12Z-Octadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerolHMDB
1-Linoleoyl-3-docosahexaenoyl-sn-glycerolHMDB
DG(18:2n6/0:0/22:6n3)Lipid Annotator
Chemical FormulaC44H70O5
Average Molecular Weight679.039
Monoisotopic Molecular Weight678.522325354
IUPAC Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C44H70O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m1/s1
InChI KeyBKELRIIWRHOQFB-MJQQQCHASA-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
logP8.9ALOGPS
logP13.11ChemAxon
logS-7.6ALOGPS
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 Count35ChemAxon
Refractivity218.04 m³·mol⁻¹ChemAxon
Polarizability83.31 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-3019003000-03825ec32919e3b91fd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-5039000000-d2b10630b1c10b559f9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-5097000000-f5161c083a65049edd02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1037039000-adc082391bbb106da6d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-1049312000-1fe61772e224fdf9734aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0056920000-147137e8402472e3981dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056295
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098755
KNApSAcK IDNot Available
Chemspider ID74854642
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801995
PDB IDNot Available
ChEBI ID169054
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available