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Record Information
Version1.0
Creation Date2016-05-26 18:47:53 UTC
Update Date2016-11-09 01:22:08 UTC
Accession NumberCHEM039779
Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3-[(7E,10E,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8E,11E,14E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (7E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC67H96O6
Average Molecular Mass997.499 g/mol
Monoisotopic Mass996.721 g/mol
CAS Registry NumberNot Available
IUPAC Name3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
SMILES[H]C(CC)=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])CCCC(=O)OC(COC(=O)CCC([H])=C([H])C\C([H])=C(/[H])CC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)COC(=O)CCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC
InChI IdentifierInChI=1S/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,13-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,36-33-,37-34+,43-40+,44-41+,45-42+,52-49+,53-50+,54-51+
InChI KeyTXFNNQRHRBSQFS-XAUHBLJWSA-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP8.92ALOGPS
logP19.88ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity333.89 m³·mol⁻¹ChemAxon
Polarizability120.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0069008206-ca97d20d67f84b60267aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-0098003223-3a2d22cccd791c6339b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-0096000132-49bc31880e1d50bdcf07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdj-0009002102-b2119d9dfecf2c73cfefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0019001000-765346ffdd1727e7f6f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2039000000-e9ce256dc43530e38f50View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available