Showing metabocard for DG(a-21:0/0:0/i-22:0) (BMDB0065660)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 17:05:53 UTC
Update Date2020-04-22 16:06:56 UTC
BMDB IDBMDB0065660
Secondary Accession Numbers
  • BMDB65660
Metabolite Identification
Common NameDG(a-21:0/0:0/i-22:0)
DescriptionDG(a-21:0/0:0/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-Anteisoheneicosanoyl-3-isodocosanoyl-sn-glycerolHMDB
DAG(A-21:0/0:0/I-22:0)HMDB
DAG(43:0)HMDB
Diacylglycerol(a-21:0/0:0/i-22:0)HMDB
Diacylglycerol(43:0)HMDB
DiglycerideHMDB
DG(43:0)HMDB
DiacylglycerolHMDB
DG(a-21:0/0:0/i-22:0)Lipid Annotator
Chemical FormulaC46H90O5
Average Molecular Weight723.221
Monoisotopic Molecular Weight722.678825998
IUPAC Name(2S)-2-hydroxy-3-[(18-methylicosanoyl)oxy]propyl 20-methylhenicosanoate
Traditional Name(2S)-2-hydroxy-3-[(18-methylicosanoyl)oxy]propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-15-19-23-27-31-35-39-46(49)51-41-44(47)40-50-45(48)38-34-30-26-22-18-14-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m0/s1
InChI KeyGHRZGIIIWWVIKM-GGEHFJKESA-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
logP10.67ALOGPS
logP16.58ChemAxon
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 Count43ChemAxon
Refractivity218.21 m³·mol⁻¹ChemAxon
Polarizability98.82 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, Negativesplash10-00di-0009100700-6110c9807911ad603319View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00g0-2009000100-e3e1eb74f135bb2bbe86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adr-1009000000-b504cc432a646fd59b25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3019010700-186fc402d2726108977aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-6009000200-8ddf4b9403c902d7f931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9203000000-df7bc1e3f880dd76969dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0094390
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB066346
KNApSAcK IDNot Available
Chemspider ID59693553
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800789
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available