Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2015-07-20 21:51:07 UTC
Primary IDFDB003094
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol triundecanoate
DescriptionGlycerol triundecanoate 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. Based on a literature review a significant number of articles have been published on Glycerol triundecanoate.
CAS Number13552-80-2
Structure
Thumb
Synonyms
SynonymSource
Glycerol triundecanoic acidGenerator
1,2,3-Propanetriyl undecanoate, 9ciHMDB
1,2,3-TriundecanoylglycerolHMDB
Captex 8227HMDB
Glyceryl triundecanoateHMDB
N-TrihendecanoinHMDB
Propane-1,2,3-triyl triundecanoateHMDB
Tri-undecanoinHMDB
TrihendecanoinHMDB
TriundecanoinHMDB
TriundecylinHMDB
Undecanoic acid, 1,1',1''-(1,2,3-propanetriyl) esterHMDB
Undecanoic acid, 1,2,3-propanetriyl esterHMDB
1,3-Bis(undecanoyloxy)propan-2-yl undecanoic acidGenerator
1,2,3-Propanetriyl undecanoate, 9CIdb_source
N-trihendecanoinbiospider
Undecanoin, tri-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.33ALOGPS
logP12.26ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity172.28 m³·mol⁻¹ChemAxon
Polarizability78.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC36H68O6
IUPAC name1,3-bis(undecanoyloxy)propan-2-yl undecanoate
InChI IdentifierInChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3
InChI KeyMBXVIRZWSHICAV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
Average Molecular Weight596.9215
Monoisotopic Molecular Weight596.501589908
Classification
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.44%; H 11.48%; O 16.08%DFC
Melting PointMp 31.2°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-30e916903ee5e981141b2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-30e916903ee5e981141b2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-0000961000-f75fae0b79e1427d66732017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f98902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-2d2d79ae6f09f26f98902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-0100961000-9a36feeee801d485ed022021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0100190000-26fc805ae0b2afd1e7602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-4901470000-fbc3f2a5dccbbd4fefa42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aos-9630100000-f6a440b189c208bda4382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0412490000-49e07694fd392510da1a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pa-0950330000-69faa2189fc7cfca923d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-0950300000-ecbf3e7dfd145a97c8ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-8ea783391d20226c49cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-8ea783391d20226c49cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-8ea783391d20226c49cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-f0c1c15cb4e0ef240a4a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vi6-0900909000-75cb49a4829c7ea595e92021-09-24View Spectrum
NMRNot Available
ChemSpider ID75404
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83574
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31089
CRC / DFC (Dictionary of Food Compounds) IDCQT28-G:CQT28-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference