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Record Information
Version1.0
Creation Date2016-07-30 17:45:34 UTC
Update Date2018-04-30 22:29:07 UTC
LmdbLMDB00729
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/16:0/18:0)
DescriptionTG(15:0/16:0/18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(15:0/16:0/18:0) is made up of one pentadecanoyl(R1), one hexadecanoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
Synonyms
ValueSource
Tracylglycerol(15:0/16:0/18:0)HMDB
TriacylglycerolHMDB
1-Pentadecanoyl-2-palmitoyl-3-stearoyl-glycerolHMDB
TriglycerideHMDB
Tracylglycerol(49:0)HMDB
TAG(49:0)HMDB
TG(49:0)HMDB
1-Pentadecanoyl-2-hexadecanoyl-3-octadecanoyl-glycerolHMDB
TAG(15:0/16:0/18:0)HMDB
TG(15:0/16:0/18:0)Lipid Annotator
Chemical FormulaC52H100O6
Average Molecular Weight821.366
Monoisotopic Molecular Weight820.75199094
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl octadecanoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H100O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m0/s1
InChI KeyBABSZGMYWGFHOB-GGCSAXROSA-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 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
logP10.61ALOGPS
logP19.37ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity245.89 m³·mol⁻¹ChemAxon
Polarizability111.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-6f62242889167a52e4b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-6f62242889167a52e4b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tr-0000090020-7e2d125137680884023eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01c3-0090010010-b59d5b207608e54247f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00sl-0090000000-fbc3b8d5a795bf3c4614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-2090000000-6a4c4c7ff96adca6207fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7150040290-c2214a6c2955cfcd9023Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9230011310-936ad5141171f97994b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002u-4594101000-72f378661a8337d0d279Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-0090050080-ac691ac2772db405f154Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0091010000-eb9e4305bcb4da0c02aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-1090010000-24884b6c4440be240044Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-d8dd5f88d6e8a0ce372dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-d8dd5f88d6e8a0ce372dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00jo-0040090040-61af511ff0ba71c73145Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-85930520c5cf43cc1462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-85930520c5cf43cc1462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tr-0010090020-7b7e702a554b18c0e7abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-7a720de330603b0f8dffSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0043020
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 ID131754154
Kegg Compound IDNot Available
YMDB IDYMDB15767
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available