Showing metabocard for DG(8:0/0:0/8:0) (BMDB0064172)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:51 UTC
Update Date2020-04-22 15:57:31 UTC
BMDB IDBMDB0064172
Secondary Accession Numbers
  • BMDB64172
Metabolite Identification
Common NameDG(8:0/0:0/8:0)
DescriptionDG(8:0/0:0/8:0) 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
1,3-DicaprylinChEBI
1,3-DicapryloylglycerolChEBI
DAG(8:0/0:0/8:0)ChEBI
Diacylglycerol (8:0/0:0/8:0)ChEBI
1-Capryloyl-3-capryloyl-sn-glycerolHMDB
DG(16:0)HMDB
DiglycerideHMDB
DAG(16:0)HMDB
DiacylglycerolHMDB
1-Octanoyl-3-octanoyl-sn-glycerolHMDB
Diacylglycerol(16:0)HMDB
Diacylglycerol(8:0/0:0/8:0)HMDB
1,3-DOGLHMDB
1,3-DCGHMDB
1,3-DioctanoylglycerolMeSH
DG(8:0/0:0/8:0)Lipid Annotator
Chemical FormulaC19H36O5
Average Molecular Weight344.492
Monoisotopic Molecular Weight344.256274259
IUPAC Name2-hydroxy-3-(octanoyloxy)propyl octanoate
Traditional Name2-hydroxy-3-(octanoyloxy)propyl octanoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI Identifier
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
InChI KeyDMBAVJVECSKEPF-UHFFFAOYSA-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
logP5.08ALOGPS
logP4.89ChemAxon
logS-4.6ALOGPS
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 Count18ChemAxon
Refractivity94.08 m³·mol⁻¹ChemAxon
Polarizability41.92 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 (1 TMS) - 70eV, Positivesplash10-00b9-9311000000-dc4e699629e9ba5cd247View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-3954000000-489c28f5cfcedd0a1a8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-3921000000-95d6c3c470c584d85b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0900000000-150fc4e9f0d8d6a21c53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-1359000000-c1443512417d0f9a5eb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4931000000-61e6eb332c70f9ddabfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9300000000-fa81b706975c996b7bedView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092900
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064862
KNApSAcK IDNot Available
Chemspider ID133010
KEGG Compound IDNot Available
BioCyc IDCPD0-1815
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150911
PDB IDNot Available
ChEBI ID136814
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available