Showing metabocard for TG(4:0/12:0/14:0) (LMDB01025)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:40:19 UTC
Update Date2016-08-06 20:10:32 UTC
LmdbLMDB01025
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(4:0/12:0/14:0)
Description3-(butanoyloxy)-2-(dodecanoyloxy)propyl tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Butanoyloxy)-2-(dodecanoyloxy)propyl tetradecanoic acidGenerator
Chemical FormulaC33H62O6
Average Molecular Weight554.853
Monoisotopic Molecular Weight554.454639716
IUPAC Name3-(butanoyloxy)-2-(dodecanoyloxy)propyl tetradecanoate
Traditional Name3-(butanoyloxy)-2-(dodecanoyloxy)propyl tetradecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C33H62O6/c1-4-7-9-11-13-15-16-18-19-21-23-26-32(35)38-29-30(28-37-31(34)25-6-3)39-33(36)27-24-22-20-17-14-12-10-8-5-2/h30H,4-29H2,1-3H3
InChI KeySPIIOGCAPPVNDU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected but not 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
logP9ALOGPS
logP10.92ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity158.47 m³·mol⁻¹ChemAxon
Polarizability70.34 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, Positivesplash10-0ac0-5797370000-d3e989fbeb257198338fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01x0-4952200000-3b297322d1c457b774d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tc-3921400000-f7da30c4b51a2639f667Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kw1-9383020000-a68f69b1addf8af30a29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p9-9381000000-0aafbadee1547211c086Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05q4-9440000000-bb95c4826932b91d8083Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot 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