Showing metabocard for DG(22:0/0:0/a-25:0) (BMDB0065791)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:08:09 UTC
Update Date2020-04-22 16:07:46 UTC
BMDB IDBMDB0065791
Secondary Accession Numbers
  • BMDB65791
Metabolite Identification
Common NameDG(22:0/0:0/a-25:0)
DescriptionDG(22:0/0:0/a-25:0) 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-Docosanoyl-3-anteisopentacosanoyl-sn-glycerolHMDB
1-Behenoyl-3-anteisopentacosanoyl-sn-glycerolHMDB
DG(47:0)HMDB
Diacylglycerol(22:0/0:0/a-25:0)HMDB
DAG(47:0)HMDB
DAG(22:0/0:0/A-25:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
Diacylglycerol(47:0)HMDB
DG(22:0/0:0/a-25:0)Lipid Annotator
Chemical FormulaC50H98O5
Average Molecular Weight779.329
Monoisotopic Molecular Weight778.741426256
IUPAC Name(2R)-3-(docosanoyloxy)-2-hydroxypropyl 22-methyltetracosanoate
Traditional Name(2R)-3-(docosanoyloxy)-2-hydroxypropyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C50H98O5/c1-4-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-49(52)54-45-48(51)46-55-50(53)44-41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-47(3)5-2/h47-48,51H,4-46H2,1-3H3/t47?,48-/m1/s1
InChI KeyIICIEABYWHDAMU-YZMWRMHMSA-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
logP10.9ALOGPS
logP18.51ChemAxon
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 Count48ChemAxon
Refractivity236.66 m³·mol⁻¹ChemAxon
Polarizability107.61 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-0007300900-dba0dfcac69e74d0ef10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01zi-2009200100-93f2d3201b61706f7a76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06z0-1009100000-6fb1778d449c74a3894fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2009300700-ee2af2fa03e4f3b8fafcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07or-5009200200-30dda817f870f9542818View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9203100000-b4ccfb093eab854b286fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094521
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066477
KNApSAcK IDNot Available
Chemspider ID59693687
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800805
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available