Showing metabocard for DG(i-20:0/i-24:0/0:0) (BMDB0065492)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:03:00 UTC
Update Date2020-04-22 16:05:53 UTC
BMDB IDBMDB0065492
Secondary Accession Numbers
  • BMDB65492
Metabolite Identification
Common NameDG(i-20:0/i-24:0/0:0)
DescriptionDG(i-20:0/i-24:0/0:0) 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. DG(i-20:0/i-24:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isotetracosanoyl-sn-glycerolSMPDB, HMDB
DG(i-20:0/i-24:0)SMPDB, HMDB
DG(44:0)SMPDB, HMDB
Dag(i-20:0/i-24:0)SMPDB, HMDB
Dag(44:0)SMPDB, HMDB
Diacylglycerol(i-20:0/i-24:0)SMPDB, HMDB
Diacylglycerol(44:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-20:0/i-24:0/0:0)SMPDB
(2S)-1-Hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC47H92O5
Average Molecular Weight737.248
Monoisotopic Molecular Weight736.694476062
IUPAC Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C47H92O5/c1-43(2)37-33-29-25-21-17-13-9-7-5-6-8-10-16-20-24-28-32-36-40-47(50)52-45(41-48)42-51-46(49)39-35-31-27-23-19-15-12-11-14-18-22-26-30-34-38-44(3)4/h43-45,48H,5-42H2,1-4H3/t45-/m0/s1
InChI KeyDITNXLTUPATVJJ-GWHBCOKCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 locationsNot Available
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
logP10.58ALOGPS
logP17.02ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity222.81 m³·mol⁻¹ChemAxon
Polarizability100 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, Positivesplash10-0udi-0000000900-471203bec85cd15112fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-0009900900-4e8b1705dce7bcb88bd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-0009900900-64b733442be1d89ff41aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ug0-1029400500-dad47c061b04729b8247View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxs-2139100100-45e53040db47454adb61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbb-9414100000-0c37b726f361b643e476View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-a2748a9f97c9302a930fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-0008800900-b05ba1554d9ca2ef9ee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-0008800900-85e3684170b1dc16f160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-18f8c50dd7f77c625b40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-0009600100-89161a0c1177f1db5a11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-1009000400-b920cdd04a3f5d2c473dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xu-2019100000-7dff284781c57052dd13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0297-1129000000-7438b12d4688cb207ee5View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094221
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066177
KNApSAcK IDNot Available
Chemspider ID74858589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802691
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available