Showing metabocard for TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3] (BMDB0010555)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:09:09 UTC
Update Date2020-05-11 19:11:54 UTC
BMDB IDBMDB0010555
Secondary Accession Numbers
  • BMDB10555
Metabolite Identification
Common NameTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]
DescriptionTG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/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)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R1), one 9Z-hexadecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-docosahexaenoyl-2-palmitoleoyl-3-docosahexaenoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(22:6/16:1/22:6)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(60:13)Lipid Annotator, HMDB
Tracylglycerol(22:6/16:1/22:6)Lipid Annotator, HMDB
Tracylglycerol(60:13)Lipid Annotator, HMDB
TG(60:13)Lipid Annotator, HMDB
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-hexadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolLipid Annotator, HMDB
TG(22:6/16:1/22:6)Lipid Annotator, HMDB
TAG(22:6n3/16:1n7/22:6n3)HMDB
TAG(22:6W3/16:1W7/22:6W3)HMDB
TG(22:6n3/16:1n7/22:6n3)HMDB
TG(22:6W3/16:1W7/22:6W3)HMDB
Tracylglycerol(22:6n3/16:1n7/22:6n3)HMDB
Tracylglycerol(22:6W3/16:1W7/22:6W3)HMDB
Chemical FormulaC63H96O6
Average Molecular Weight949.4327
Monoisotopic Molecular Weight948.720690804
IUPAC Name3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,31-34,38-41,46-47,49-50,60H,4-6,9,12-15,18,22-23,29-30,35-37,42-45,48,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,40-38-,41-39-,49-46-,50-47-
InChI KeyXYPIPAZQKJCDSJ-YLXNAFABSA-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
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.41ALOGPS
logP19.55ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity311.02 m³·mol⁻¹ChemAxon
Polarizability114.76 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, Positivesplash10-014i-0000000009-753956c59a8a3cfebcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-753956c59a8a3cfebcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000009003-2c2e3813e9e1135f4b68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016v-0067009003-98b8dda2251e01dc8a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0079002000-f0340815eb05708819b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-1029001000-3e8f4aaa4dd031691151View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-1034016059-7be260a06d3eaf9ed3ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0140000092-222cbffbdfe535702c31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00n3-0078000090-3a46e9ee891222b17723View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-cae0e2d33334725f405dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-cae0e2d33334725f405dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-0000009003-d57f585bc3c764dee40dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-b6b2d7a89c34097fd45bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-b6b2d7a89c34097fd45bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14n0-0009009909-8fdfa807bade341837c1View 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 IDHMDB0010555
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112291
KNApSAcK IDNot Available
Chemspider ID24768307
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480596
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available