Showing metabocard for DG(i-22:0/0:0/i-22:0) (BMDB0065781)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:07:59 UTC
Update Date2020-04-22 16:07:42 UTC
BMDB IDBMDB0065781
Secondary Accession Numbers
  • BMDB65781
Metabolite Identification
Common NameDG(i-22:0/0:0/i-22:0)
DescriptionDG(i-22:0/0:0/i-22:0) 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-Isodocosanoyl-3-isodocosanoyl-sn-glycerolHMDB
DG(44:0)HMDB
DAG(44:0)HMDB
DAG(I-22:0/0:0/I-22:0)HMDB
Diacylglycerol(i-22:0/0:0/i-22:0)HMDB
DiglycerideHMDB
Diacylglycerol(44:0)HMDB
DiacylglycerolHMDB
DG(i-22:0/0:0/i-22:0)Lipid Annotator
Chemical FormulaC47H92O5
Average Molecular Weight737.248
Monoisotopic Molecular Weight736.694476062
IUPAC Name2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propyl 20-methylhenicosanoate
Traditional Name2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C47H92O5/c1-43(2)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39-46(49)51-41-45(48)42-52-47(50)40-36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-38-44(3)4/h43-45,48H,5-42H2,1-4H3
InChI KeyRPBFEXIWSDRPFQ-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
logP10.61ALOGPS
logP17.02ChemAxon
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 Count44ChemAxon
Refractivity222.81 m³·mol⁻¹ChemAxon
Polarizability101.09 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, Negativesplash10-000i-0006200900-8db9c96a281304009da2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-2009100100-8076e55481fbb2096f41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0009000000-72edd3a7c2745904cff0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-2009010800-95714aba8af0055d5d90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4009110300-f3c816896f2dfde620b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05am-9106010000-349fc2fc9d4d1e82b654View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094511
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066467
KNApSAcK IDNot Available
Chemspider ID8007592
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9831861
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available