Showing metabocard for DG(20:0/0:0/18:2n6) (BMDB0096388)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:40:03 UTC
Update Date2020-04-22 18:57:48 UTC
BMDB IDBMDB0096388
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:0/0:0/18:2n6)
DescriptionDG(20:0/0:0/18:2n6) 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 icosanoic acidHMDB
DAG(38:2)HMDB
DG(20:0/0:0/18:2)HMDB
DAG(20:0/0:0/18:2N6)HMDB
DAG(20:0/0:0/18:2)HMDB
Diacylglycerol(38:2)HMDB
Diacylglycerol(20:0/0:0/18:2W6)HMDB
DiglycerideHMDB
DG(38:2)HMDB
Diacylglycerol(20:0/0:0/18:2)HMDB
DiacylglycerolHMDB
1-Arachidonyl-3-linoleoyl-sn-glycerolHMDB
DG(20:0/0:0/18:2W6)HMDB
DAG(20:0/0:0/18:2W6)HMDB
1-Eicosanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
Diacylglycerol(20:0/0:0/18:2n6)HMDB
DG(20:0/0:0/18:2n6)Lipid Annotator
Chemical FormulaC42H78O5
Average Molecular Weight663.081
Monoisotopic Molecular Weight662.584925612
IUPAC Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl icosanoate
Traditional Name(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,40,43H,3-13,15,17-19,21,23-39H2,1-2H3/b16-14-,22-20-/t40-/m0/s1
InChI KeyGVOUGKVDENLIJG-HQHGWSDISA-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
logP10.59ALOGPS
logP14.39ChemAxon
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 Count39ChemAxon
Refractivity202.14 m³·mol⁻¹ChemAxon
Polarizability88.14 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, Positivesplash10-03dj-1068049000-da91359f25b1822420a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tb-3297022000-dd0db25aad2c6c6439dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0axr-8449010000-bb1fa4b9f148917e394cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-1039008000-4bcc6ee2faca2944d556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-4049001000-7b09179ca43a99e30526View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3194000000-d3d1d259f221e93085bdView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056073
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098533
KNApSAcK IDNot Available
Chemspider ID74854435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801787
PDB IDNot Available
ChEBI ID172789
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available