Showing metabocard for DG(20:1n9/0:0/20:1n9) (BMDB0096531)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:51:48 UTC
Update Date2020-04-22 18:58:43 UTC
BMDB IDBMDB0096531
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:1n9/0:0/20:1n9)
DescriptionDG(20:1n9/0:0/20:1n9) 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
Diacylglycerol(20:1/0:0/20:1)HMDB
Diacylglycerol(40:2)HMDB
DAG(20:1W9/0:0/20:1W9)HMDB
DiglycerideHMDB
DG(20:1/0:0/20:1)HMDB
DiacylglycerolHMDB
DG(20:1W9/0:0/20:1W9)HMDB
Diacylglycerol(20:1n9/0:0/20:1n9)HMDB
Diacylglycerol(20:1W9/0:0/20:1W9)HMDB
DAG(20:1/0:0/20:1)HMDB
1-Eicosenoyl-3-eicosenoyl-sn-glycerolHMDB
DAG(20:1N9/0:0/20:1N9)HMDB
DG(40:2)HMDB
1-(11-Eicosenoyl)-3-(11-eicosenoyl)-sn-glycerolHMDB
DAG(40:2)HMDB
DG(20:1n9/0:0/20:1n9)Lipid Annotator
2-Hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (11Z)-icos-11-enoic acidGenerator
Chemical FormulaC43H80O5
Average Molecular Weight677.0923
Monoisotopic Molecular Weight676.60057567
IUPAC Name2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (11Z)-icos-11-enoate
Traditional Name2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41,44H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChI KeyZMUDBWLSVCKRHS-CLFAGFIQSA-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
logP10.64ALOGPS
logP14.84ChemAxon
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 Count40ChemAxon
Refractivity206.74 m³·mol⁻¹ChemAxon
Polarizability89.9 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, Positivesplash10-00or-2258059000-1aaa6de4eb5657a0c157View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tv-4069073000-5da79d015eaaf8a4aa32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-5209020000-626ff166b269cdc4bc02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1009007000-4c3122e3cf1afc88f9a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-2039001000-d320417e69502b7660e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2029000000-8bb77a4d5c378d9f2bdaView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056216
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131766684
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available