Showing metabocard for TG(16:0/12:0/4:0) (LMDB00966)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-04 21:14:12 UTC
Update Date2016-08-04 22:06:08 UTC
LmdbLMDB00966
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/12:0/4:0)
Description3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoic acidGenerator
Chemical FormulaC35H66O6
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
IUPAC Name3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate
Traditional Name3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C35H66O6/c1-4-7-9-11-13-15-16-17-18-20-21-23-25-28-34(37)40-31-32(30-39-33(36)27-6-3)41-35(38)29-26-24-22-19-14-12-10-8-5-2/h32H,4-31H2,1-3H3
InChI KeyDNRWLLOQTTWJKS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP9.39ALOGPS
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
Polarizability74.85 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, Positivesplash10-001i-5797470000-04371cea9452c8e182c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01xa-5983310000-8ca32e366dba9c4e0427Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vy-3923520000-8f6fda47efe14302a411Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053i-9383030000-9956238106e4627e7a74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-8291000000-571adab83a2038381397Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9340000000-03aa7e01a5dcff94729eSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected and Quantified0.9 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