Showing metabocard for TG(16:0/10:0/6:0) (LMDB00965)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-04 21:14:07 UTC
Update Date2016-08-04 22:06:07 UTC
LmdbLMDB00965
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/10:0/6:0)
Description2-(decanoyloxy)-3-(hexanoyloxy)propyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Decanoyloxy)-3-(hexanoyloxy)propyl hexadecanoic acidGenerator
Chemical FormulaC35H66O6
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
IUPAC Name2-(decanoyloxy)-3-(hexanoyloxy)propyl hexadecanoate
Traditional Name2-(decanoyloxy)-3-(hexanoyloxy)propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C35H66O6/c1-4-7-10-12-14-15-16-17-18-19-21-22-25-28-34(37)40-31-32(30-39-33(36)27-24-9-6-3)41-35(38)29-26-23-20-13-11-8-5-2/h32H,4-31H2,1-3H3
InChI KeyQKLBUEWDUVXZCS-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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
logP9.26ALOGPS
logP11.81ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity167.67 m³·mol⁻¹ChemAxon
Polarizability74.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07ys-4963770000-73e7705678599a871841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07bk-6972330000-8c39d5b23281ec1161cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tk-8932430000-2b2e4f76f652855177e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap1-4890320000-cc0ef535c0847c758354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0671-3790000000-85b72b55966c45ce8dedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-7960000000-8ec808db152bf2860753Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected and Quantified0.5 mol/100 molNot AvailableBovine details
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available