Showing metabocard for DG(21:0/a-21:0/0:0) (BMDB0065651)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:05:44 UTC
Update Date2020-04-22 16:06:53 UTC
BMDB IDBMDB0065651
Secondary Accession Numbers
  • BMDB65651
Metabolite Identification
Common NameDG(21:0/a-21:0/0:0)
DescriptionDG(21:0/a-21:0/0:0) 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(21:0/a-21:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-anteisoheneicosanoyl-sn-glycerolSMPDB, HMDB
DG(21:0/a-21:0)SMPDB, HMDB
DG(42:0)SMPDB, HMDB
Dag(21:0/a-21:0)SMPDB, HMDB
Dag(42:0)SMPDB, HMDB
Diacylglycerol(21:0/a-21:0)SMPDB, HMDB
Diacylglycerol(42:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/a-21:0/0:0)SMPDB
(2S)-3-Hydroxy-2-[(18-methylicosanoyl)oxy]propyl henicosanoic acidGenerator, HMDB
Chemical FormulaC45H88O5
Average Molecular Weight709.194
Monoisotopic Molecular Weight708.663175934
IUPAC Name(2S)-3-hydroxy-2-[(18-methylicosanoyl)oxy]propyl henicosanoate
Traditional Name(2S)-3-hydroxy-2-[(18-methylicosanoyl)oxy]propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C45H88O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-44(47)49-41-43(40-46)50-45(48)39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-42(3)5-2/h42-43,46H,4-41H2,1-3H3/t42?,43-/m0/s1
InChI KeyLTGRGBBMFSLQJX-ZZLFMUNJSA-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
logP10.73ALOGPS
logP16.29ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity213.66 m³·mol⁻¹ChemAxon
Polarizability95.83 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, Positivesplash10-004i-0000000900-f16dd6f166eeb6d549a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-0009006300-88fb5a83a1b9549878b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0009001700-4b14fb6483bb3f3b366eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0009000400-e6d52283b09059fcc958View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1009000000-953a515c42590e48850fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1009000000-8d428874870745170b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1019001300-9da106795346db624322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3129001000-2c04ddccd4997980d390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9407000000-b9861841be3052c04c06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-4f4c18e44afe1a6526acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-4f4c18e44afe1a6526acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0001900100-1e3fb6c0a0b6fc630ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-8a0fc0e6abee337f435dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-0009006300-a4a9ae96f3cb69352172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0009001700-94729d5ecd3cb22adb47View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094381
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066337
KNApSAcK IDNot Available
Chemspider ID74858668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802770
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available