Showing metabocard for DG(8:0/0:0/13:0) (BMDB0064180)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:59 UTC
Update Date2020-04-22 15:57:34 UTC
BMDB IDBMDB0064180
Secondary Accession Numbers
  • BMDB64180
Metabolite Identification
Common NameDG(8:0/0:0/13:0)
DescriptionDG(8:0/0:0/13:0) 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-Capryloyl-3-animal fats-sn-glycerolHMDB
Diacylglycerol(8:0/0:0/13:0)HMDB
DiglycerideHMDB
DAG(8:0/0:0/13:0)HMDB
DG(21:0)HMDB
DiacylglycerolHMDB
1-Octanoyl-3-tridecyloyl-sn-glycerolHMDB
Diacylglycerol(21:0)HMDB
DAG(21:0)HMDB
DG(8:0/0:0/13:0)Lipid Annotator
Chemical FormulaC24H46O5
Average Molecular Weight414.627
Monoisotopic Molecular Weight414.334524581
IUPAC Name(2R)-2-hydroxy-3-(octanoyloxy)propyl tridecanoate
Traditional Name(2R)-2-hydroxy-3-(octanoyloxy)propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-21-22(25)20-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m1/s1
InChI KeyUOIJMRJEBHTHMH-JOCHJYFZSA-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
logP7.13ALOGPS
logP7.11ChemAxon
logS-6.2ALOGPS
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 Count23ChemAxon
Refractivity117.09 m³·mol⁻¹ChemAxon
Polarizability52.52 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, Positivesplash10-004i-8924300000-3c72f7442bdb607ed05dView 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, Negativesplash10-03dr-2490500000-5ce9bd0f0ade807aef4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ml-4970100000-d788b93a84ab76095616View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-0930000000-dde57bbb70769fb87d56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2561900000-a2a68f81598dee0c28edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-009b-9851100000-134f7a6a778588196643View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9300000000-72bdcc179741af27c5ceView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092908
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064870
KNApSAcK IDNot Available
Chemspider ID59692219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799463
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available