Showing metabocard for DG(13:0/i-13:0/0:0) (BMDB0064447)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:43:48 UTC
Update Date2020-04-22 15:59:16 UTC
BMDB IDBMDB0064447
Secondary Accession Numbers
  • BMDB64447
Metabolite Identification
Common NameDG(13:0/i-13:0/0:0)
DescriptionDG(13:0/i-13:0/0:0) 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(13:0/i-13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Animal fats-2-isotridecanoyl-sn-glycerolHMDB
DAG(26:0)HMDB
Diacylglycerol(13:0/i-13:0)HMDB
1-Tridecyloyl-2-isotridecanoyl-sn-glycerolHMDB
DG(13:0/I-13:0)HMDB
DiglycerideHMDB
DG(26:0)HMDB
DAG(13:0/I-13:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(26:0)HMDB
DG(13:0/i-13:0/0:0)Lipid Annotator
Chemical FormulaC29H56O5
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
IUPAC Name(2S)-3-hydroxy-2-[(11-methyldodecanoyl)oxy]propyl tridecanoate
Traditional Name(2S)-3-hydroxy-2-[(11-methyldodecanoyl)oxy]propyl tridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H56O5/c1-4-5-6-7-8-9-10-13-16-19-22-28(31)33-25-27(24-30)34-29(32)23-20-17-14-11-12-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChI KeyOVQSVQIDRMVOKO-MHZLTWQESA-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 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
logP8.6ALOGPS
logP9.18ChemAxon
logS-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 Count27ChemAxon
Refractivity140.04 m³·mol⁻¹ChemAxon
Polarizability61.87 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0090400000-a7e66337845df816d849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1290000000-a0059241be499722c319View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-1980000000-951418f6eac42e34ef08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-750d6142c24d0f90ad88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0090710000-4107f592ca2e0dfe9d35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0090360000-2637701e6c26988ac16fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-29fe35fa797afe8d3e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-0090710000-12741404db3d690ae720View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-0090360000-03ee3e563089339830fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0072-2960500000-8ee280ced505c51c97f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-6930100000-93205d4862293eab6d36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abd-9510000000-a16a3195953d3f797548View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0090010000-df2441859f32334a541bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093175
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065136
KNApSAcK IDNot Available
Chemspider ID74858086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802203
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available