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Showing Compound TG(20:3(5Z,8Z,11Z)/20:0/20:3(5Z,8Z,11Z)) (FDB106824)

Record Information
Version1.0
Creation date2020-04-05 22:55:22 UTC
Update date2020-04-06 23:42:53 UTC
Primary IDFDB106824
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTG(20:3(5Z,8Z,11Z)/20:0/20:3(5Z,8Z,11Z))
DescriptionTG(20:3(5Z,8Z,11Z)/20:0/20:3(5Z,8Z,11Z)) 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(20:3(5Z,8Z,11Z)/20:0/20:3(5Z,8Z,11Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one eicosanoyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
TriacylglycerolHMDB
Tracylglycerol(60:6)HMDB
TG(60:6)HMDB
TriglycerideHMDB
TAG(60:6)HMDB
TAG(20:3/20:0/20:3)HMDB
TG(20:3/20:0/20:3)HMDB
1-Meadoyl-2-arachidonyl-3-meadoyl-glycerolHMDB
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-eicosanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
Tracylglycerol(20:3/20:0/20:3)HMDB
TG(20:3(5Z,8Z,11Z)/20:0/20:3(5Z,8Z,11Z))Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility5.9e-06 g/LALOGPS
logP10.92ALOGPS
logP22.09ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity303.2 m³·mol⁻¹ChemAxon
Polarizability127.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC63H110O6
IUPAC name3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(icosanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
InChI IdentifierInChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,34-35,37-38,43-44,46-47,60H,4-24,27,30-33,36,39-42,45,48-59H2,1-3H3/b28-25-,29-26-,37-34-,38-35-,46-43-,47-44-
InChI KeyXHEAJMDJLPMZEK-CRDXHJEPSA-N
Isomeric SMILES[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Average Molecular Weight963.5439
Monoisotopic Molecular Weight962.830241252
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, Positivesplash10-001i-0000000009-a0a76a72c09e407ffe85Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-a0a76a72c09e407ffe85Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0000009003-0bb1f0577199280a0112Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0009005002-9e1084222036d25673f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-0009001000-e98e25acef0e9eef2b2bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4s-1009000000-2756e8375af0cfeebd71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fs-4063006029-8d3dd46098a5ea5fd70cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-4391001071-5b9c8921b7af36971737Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0093001010-b3d2edf31b7d449d661dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-9104af0f57d801ce2539Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-9104af0f57d801ce2539Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-9104af0f57d801ce2539Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-fc7490161f27208cd139Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-fc7490161f27208cd139Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0010009003-bec19bdc31fba71b898dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-66ad0eea993b2e9b0a94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-66ad0eea993b2e9b0a94Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0900-0004009004-bbdef235c53135946126Spectrum
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