Showing metabocard for TG(18:0/14:0/4:0) (LMDB00980)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-04 21:15:15 UTC
Update Date2016-08-04 22:06:13 UTC
LmdbLMDB00980
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/14:0/4:0)
Description3-(butanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Butanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoic acidGenerator
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name3-(butanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
Traditional Name3-(butanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-4-7-9-11-13-15-17-18-19-20-22-23-25-27-29-32-38(41)44-35-36(34-43-37(40)31-6-3)45-39(42)33-30-28-26-24-21-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3
InChI KeyGNPZHHYWFFYGOF-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
Polarizability83.21 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, Positivesplash10-044r-3192325000-dcc3c2dca9b282ca097dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02mi-3291120000-1d1dc388758dae0a6fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rf-3492360000-932d5f13bc80991689a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-015i-6090101000-0b376ee77dfcc6982b96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00li-7090000000-6217b2f05a04bfc75324Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nr-9170000000-0a40edc5d853d4b17edbSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected and Quantified1 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