Showing metabocard for TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0097029)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:33:13 UTC
Update Date2020-05-11 19:24:31 UTC
BMDB IDBMDB0097029
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R1), one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Docosahexaenoyl-2-arachidonoyl-3-docosahexaenoyl-glycerolHMDB
TAG(22:6/20:4/22:6)HMDB
TAG(22:6n3/20:4n6/22:6n3)HMDB
TAG(22:6W3/20:4W6/22:6W3)HMDB
TAG(64:16)HMDB
TG(22:6/20:4/22:6)HMDB
TG(22:6n3/20:4n6/22:6n3)HMDB
TG(22:6W3/20:4W6/22:6W3)HMDB
TG(64:16)HMDB
Tracylglycerol(22:6/20:4/22:6)HMDB
Tracylglycerol(22:6n3/20:4n6/22:6n3)HMDB
Tracylglycerol(22:6W3/20:4W6/22:6W3)HMDB
Tracylglycerol(64:16)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
3-[(4Z,7Z,10Z,13Z)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC67H98O6
Average Molecular Weight999.515
Monoisotopic Molecular Weight998.736340876
IUPAC Name3-[(4Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name3-[(4Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,13Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OCC(COC(=O)CC\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC)OC(=O)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C67H98O6/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/h7-8,10-11,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,9,12-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7-,11-8-,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 KeyBIMRUUBGKLOKIW-FUOSNCEHSA-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.11ALOGPS
logP20.25ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity332.77 m³·mol⁻¹ChemAxon
Polarizability123.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
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, Positivesplash10-00di-9000000000-d112addce3ba27b7e387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-d112addce3ba27b7e387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-d112addce3ba27b7e387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009006005-b525591c0980bdb68df8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0009001000-0d20dd65d9ecc19018c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1019001001-031930ba20217f35ef60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bb8336cdd4173cb6a23dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bb8336cdd4173cb6a23dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14ii-9009000900-faed3b7a53870785b998View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1101001019-113f9394f1e5fee8d848View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05rr-4321002079-62ac0dada8d908a840c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002u-0112001069-3bb692fa76191660e430View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-49072ccaae3a7b7436a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-49072ccaae3a7b7436a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000009003-09715af617c0185687c8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010559
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027710
KNApSAcK IDNot Available
Chemspider ID24768311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480600
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available