Showing metabocard for DG(i-24:0/22:0/0:0) (BMDB0065844)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:09:05 UTC
Update Date2020-04-22 16:08:06 UTC
BMDB IDBMDB0065844
Secondary Accession Numbers
  • BMDB65844
Metabolite Identification
Common NameDG(i-24:0/22:0/0:0)
DescriptionDG(i-24:0/22:0/0:0) 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-24:0/22:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetracosanoyl-2-behenoyl-sn-glycerolSMPDB, HMDB
DG(i-24:0/22:0)SMPDB, HMDB
DG(46:0)SMPDB, HMDB
Dag(i-24:0/22:0)SMPDB, HMDB
Dag(46:0)SMPDB, HMDB
Diacylglycerol(i-24:0/22:0)SMPDB, HMDB
Diacylglycerol(46:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(i-24:0/22:0/0:0)SMPDB
1-isotetracosanoyl-2-docosanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-2-(Docosanoyloxy)-3-hydroxypropyl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC49H96O5
Average Molecular Weight765.302
Monoisotopic Molecular Weight764.725776191
IUPAC Name(2S)-2-(docosanoyloxy)-3-hydroxypropyl 22-methyltricosanoate
Traditional Name(2S)-2-(docosanoyloxy)-3-hydroxypropyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C49H96O5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-43-49(52)54-47(44-50)45-53-48(51)42-39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-41-46(2)3/h46-47,50H,4-45H2,1-3H3/t47-/m0/s1
InChI KeyZHITVLOPTWKNNN-MFERNQICSA-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
logP10.76ALOGPS
logP18.07ChemAxon
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 Count47ChemAxon
Refractivity232.06 m³·mol⁻¹ChemAxon
Polarizability104.6 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, Positivesplash10-001i-0000000900-fc2a5c26c46ad6e79200View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0009900900-b04fab8e721604629ff5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0009900900-22486287bb24ebe325a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-00c74af0b7f522bc42b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0008800900-2d4b4a178ead568bc81eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-0008800900-a4df38ca7c192536ad35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xs-1009100400-0d9540bc82a9ea5f31a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3109100100-0a7789cb6455966d52e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9305000000-cfc6d83dfde9a75dabe0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-45f617398558334a7fe6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-45f617398558334a7fe6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014k-0001900000-86aa8ceb55871edb3c27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03y0-1009300500-31946e8b05a978cafe53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1009000000-5046e3d38eb6ece0971cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-1009000000-d5dac82bea59f27d4ea4View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094574
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066530
KNApSAcK IDNot Available
Chemspider ID74858766
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802867
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available