Showing metabocard for DG(21:0/0:0/21:0) (BMDB0065638)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:05:30 UTC
Update Date2020-04-22 16:06:48 UTC
BMDB IDBMDB0065638
Secondary Accession Numbers
  • BMDB65638
Metabolite Identification
Common NameDG(21:0/0:0/21:0)
DescriptionDG(21:0/0:0/21:0) 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. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Heneicosyloyl-3-heneicosyloyl-sn-glycerolHMDB
DAG(42:0)HMDB
Diacylglycerol(21:0/0:0/21:0)HMDB
DG(42:0)HMDB
DiglycerideHMDB
DAG(21:0/0:0/21:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(42:0)HMDB
DG(21:0/0:0/21:0)Lipid Annotator
Chemical FormulaC45H88O5
Average Molecular Weight709.194
Monoisotopic Molecular Weight708.663175934
IUPAC Name3-(henicosanoyloxy)-2-hydroxypropyl henicosanoate
Traditional Name3-(henicosanoyloxy)-2-hydroxypropyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-41-43(46)42-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3
InChI KeyPGCHUNXTZAQBPJ-UHFFFAOYSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell 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
logP10.73ALOGPS
logP16.45ChemAxon
logS-7.7ALOGPS
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 Count44ChemAxon
Refractivity213.71 m³·mol⁻¹ChemAxon
Polarizability97.41 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, Positivesplash10-0a4i-1019020700-52310cf06bc3a76b4ba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3109122100-9c17ac33790cc782976bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9506010000-d14ddbc582c47835681dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000700-38b26de0f9e4f70fcd94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1009000100-e489c0c68d32cb840e1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-0009000000-42f4f7f44c57482a7b21View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094368
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066324
KNApSAcK IDNot Available
Chemspider ID57258683
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800665
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available