Showing metabocard for TG(4:0/17:0/15:0) (LMDB01038)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:41:02 UTC
Update Date2016-08-06 20:10:31 UTC
LmdbLMDB01038
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(4:0/17:0/15:0)
Description1-(butanoyloxy)-3-(pentadecanoyloxy)propan-2-yl heptadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(Butanoyloxy)-3-(pentadecanoyloxy)propan-2-yl heptadecanoic acidGenerator
Chemical FormulaC39H74O6
Average Molecular Weight639.015
Monoisotopic Molecular Weight638.548540103
IUPAC Name1-(butanoyloxy)-3-(pentadecanoyloxy)propan-2-yl heptadecanoate
Traditional Name1-(butanoyloxy)-3-(pentadecanoyloxy)propan-2-yl heptadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H74O6/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-33-39(42)45-36(34-43-37(40)31-6-3)35-44-38(41)32-29-27-25-23-21-18-16-14-12-10-8-5-2/h36H,4-35H2,1-3H3
InChI KeyCYIZPZFVFXXNAW-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
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
Polarizability84.78 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, Positivesplash10-0fki-3095014000-3eca92a61aeb3d20c625Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmj-3293010000-1c6bec473f2baa9172e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0204-5790350000-9f9df30266c490ed9169Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ku-6091001000-5414e5186beb877d717aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-8191000000-bc4fa888d895170891d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9070000000-12e107cd72ea5682866dSpectrum
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