Showing metabocard for DG(13:0/0:0/13:0) (BMDB0064436)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:32 UTC
Update Date2020-04-22 15:59:11 UTC
BMDB IDBMDB0064436
Secondary Accession Numbers
  • BMDB64436
Metabolite Identification
Common NameDG(13:0/0:0/13:0)
DescriptionDG(13:0/0:0/13:0) 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-Animal fats-3-animal fats-sn-glycerolHMDB
1-Tridecyloyl-3-tridecyloyl-sn-glycerolHMDB
DAG(26:0)HMDB
Diacylglycerol(26:0)HMDB
Diacylglycerol(13:0/0:0/13:0)HMDB
DiglycerideHMDB
DG(26:0)HMDB
DiacylglycerolHMDB
DAG(13:0/0:0/13:0)HMDB
DG(13:0/0:0/13:0)Lipid Annotator
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name2-hydroxy-3-(tridecanoyloxy)propyl tridecanoate
Traditional Name2-hydroxy-3-(tridecanoyloxy)propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-25-27(30)26-34-29(32)24-22-20-18-16-14-12-10-8-6-4-2/h27,30H,3-26H2,1-2H3
InChI KeyDDAIXTSCTQTFJR-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
logP8.76ALOGPS
logP9.34ChemAxon
logS-7.1ALOGPS
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 Count28ChemAxon
Refractivity140.09 m³·mol⁻¹ChemAxon
Polarizability63.12 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, Positivesplash10-0006-9603020000-bac91e85622a6a8e063bView 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, Negativesplash10-001i-0090800000-ab48aca15636223c1d22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-2290200000-9f785bf6499c524389c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0390000000-f5ae70085dfa7ba6ae24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1350900000-5f9c8d963e50a93e7480View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6972800000-d37549f4f35ee636aecfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-9530000000-b1a4d1c701fec411ccb3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093164
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065125
KNApSAcK IDNot Available
Chemspider ID14392215
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19753351
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available