Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2019-11-26 02:58:29 UTC
Primary IDFDB003112
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTrierucin
DescriptionTrierucin, also known as trierucate, 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. Trierucin is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number2752-99-0
Structure
Thumb
Synonyms
SynonymSource
1,2,3-Propanetriol tri(13-docosenoate)HMDB
1,2,3-Propanetriyl ester(Z,Z,Z)-13-docosenoic acidHMDB
Erucic acid triglycerideHMDB
Glycerol trierucateHMDB
Glyceryl tri(cis-13-docosenoate)HMDB
Glyceryl trierucateHMDB
Propane-1,2,3-triyl tris((Z)-docos-13-enoate)HMDB
Tri(Z-13-docosenoyl)glycerolHMDB
TrierucateHMDB
1-[(13E)-Docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoic acidGenerator
13-Docosenoic acid, 1,2,3-propanetriyl ester, (Z,Z,Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility6.7e-06 g/LALOGPS
logP10.74ALOGPS
logP25.84ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity327.46 m³·mol⁻¹ChemAxon
Polarizability143.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC69H128O6
IUPAC name1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate
InChI IdentifierInChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26+,30-27+
InChI KeyXDSPGKDYYRNYJI-UCTUUELPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC
Average Molecular Weight1053.751
Monoisotopic Molecular Weight1052.971091828
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 78.65%; H 12.24%; O 9.11%DFC
Melting PointMp 32°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, Positivesplash10-00di-9000000000-96ba376e28846f5d8ded2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-96ba376e28846f5d8ded2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-7000000900-653c499b22b4e15e9e7d2017-10-04View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463075
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31105
CRC / DFC (Dictionary of Food Compounds) IDGZL70-C:CRH10-U
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