Showing metabocard for TG(16:0/16:0/4:0) (LMDB00976)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-04 21:14:53 UTC
Update Date2016-08-04 22:06:12 UTC
LmdbLMDB00976
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/16:0/4:0)
Description1-(butanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(Butanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoic acidGenerator
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name1-(butanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
Traditional Name1-(butanoyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-32-38(41)44-35-36(34-43-37(40)31-6-3)45-39(42)33-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3
InChI KeySPNPZKFZBBJGJK-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
logP9.98ALOGPS
logP13.59ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity186.08 m³·mol⁻¹ChemAxon
Polarizability83.26 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, Positivesplash10-0080-5298138000-d950198e25572f8cf50aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022j-6395341000-3733650c5d23581cc1a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p2-4757490000-aed5943d74e31826133bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-8093002000-593383e94667bed9b2fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-8091000000-0e24d1b91a77bd8e02afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9060000000-3a3963b9cd272fc3c7bbSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected and Quantified4 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 ID14577218
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available