Showing metabocard for DG(18:0/0:0/i-22:0) (BMDB0065260)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:58:52 UTC
Update Date2020-04-22 16:04:24 UTC
BMDB IDBMDB0065260
Secondary Accession Numbers
  • BMDB65260
Metabolite Identification
Common NameDG(18:0/0:0/i-22:0)
DescriptionDG(18:0/0:0/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-Octadecanoyl-3-isodocosanoyl-sn-glycerolHMDB
DG(40:0)HMDB
DAG(18:0/0:0/I-22:0)HMDB
DAG(40:0)HMDB
1-Stearoyl-3-isodocosanoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(18:0/0:0/i-22:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(40:0)HMDB
DG(18:0/0:0/i-22:0)Lipid Annotator
Chemical FormulaC43H84O5
Average Molecular Weight681.14
Monoisotopic Molecular Weight680.631875805
IUPAC Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-30-33-36-42(45)47-38-41(44)39-48-43(46)37-34-31-28-25-22-19-16-13-12-15-17-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m1/s1
InChI KeyHRJLFYUGJVCDOQ-VQJSHJPSSA-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
logP10.56ALOGPS
logP15.4ChemAxon
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 Count41ChemAxon
Refractivity204.45 m³·mol⁻¹ChemAxon
Polarizability92.83 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, Negativesplash10-004i-0027109000-831c3198b3c65dd107bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0080-3049001000-4560c032ccc1244daa90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ei-2159000000-786b431e6c96cd128ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4049018000-3b80fe257c94914cb4f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9237023000-a1359193be67ea93467dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9102000000-262fb6fb3061be19188dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093988
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065944
KNApSAcK IDNot Available
Chemspider ID59693528
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800770
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available