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Showing Compound TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) (FDB112279)

Record Information
Version1.0
Creation date2020-04-20 19:02:35 UTC
Update date2020-04-21 18:03:13 UTC
Primary IDFDB112279
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))
DescriptionTG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) 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(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 9Z,12Z,15Z-octadecatrienoyl(R3).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-a-Linolenoyl-2-arachidonoyl-3-a-linolenoyl-glycerolHMDB
1-alpha-Linolenoyl-2-arachidonoyl-3-alpha-linolenoyl-glycerolHMDB
TAG(18:3/20:4/18:3)HMDB
TAG(18:3n3/20:4n6/18:3n3)HMDB
TAG(18:3W3/20:4W6/18:3W3)HMDB
TAG(56:10)HMDB
TG(18:3/20:4/18:3)HMDB
TG(18:3n3/20:4n6/18:3n3)HMDB
TG(18:3W3/20:4W6/18:3W3)HMDB
TG(56:10)HMDB
Tracylglycerol(18:3/20:4/18:3)HMDB
Tracylglycerol(18:3n3/20:4n6/18:3n3)HMDB
Tracylglycerol(18:3W3/20:4W6/18:3W3)HMDB
Tracylglycerol(56:10)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerolHMDB
TG(18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility6.1e-06 g/LALOGPS
logP9.91ALOGPS
logP18.86ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity289.26 m³·mol⁻¹ChemAxon
Polarizability112.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC59H94O6
IUPAC name1,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
InChI IdentifierInChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-32,35,41,44,56H,4-7,10,13-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41-
InChI KeyXEDSLDIDAJFMNV-LJUQFGOVSA-N
Isomeric SMILES[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
Average Molecular Weight899.3741
Monoisotopic Molecular Weight898.70504074
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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, Positivesplash10-014i-0000000009-30aca087c6f2e6ba07beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-30aca087c6f2e6ba07beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000099061-d7c4007cccd9e7e64313Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1020013090-d03a94e58bcb5a00f0e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05w0-1020001490-a6a9f7df1b6c5b5a5fdbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f9i-0250030290-fbb562d0f7a048744ba1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016v-0039006020-b7e78677ac20dc9f9727Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019001000-7573fbe4a3e317e7aab7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-3059002000-a66d2f00f5e04f3d2552Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-04d270fc5f3f2e31362cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-04d270fc5f3f2e31362cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14n0-0040009004-fb95b5b43b605168fcfcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-d60cc14402e5cc8e24aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-d60cc14402e5cc8e24aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-d60cc14402e5cc8e24aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-81f4df6f43ecb58b893aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-81f4df6f43ecb58b893aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0030099061-c101b16dedd90282986fSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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