Showing metabocard for TG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)) (BMDB0105214)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:36:16 UTC
Update Date2020-04-22 19:53:41 UTC
BMDB IDBMDB0105214
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))
DescriptionTG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)) 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)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
1-Meadoyl-2-docosahexaenoyl-3-docosadienoyl-glycerolHMDB
TAG(20:3/22:6/22:2)HMDB
TAG(64:11)HMDB
TG(20:3/22:6/22:2)HMDB
TG(64:11)HMDB
Tracylglycerol(20:3/22:6/22:2)HMDB
Tracylglycerol(64:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC67H108O6
Average Molecular Weight1009.595
Monoisotopic Molecular Weight1008.814591198
IUPAC Name(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-30,34,37-38,41,43,46-47,50,52,55,64H,4-7,9-10,12-15,18,21-24,31-33,35-36,39-40,42,44-45,48-49,51,53-54,56-63H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,50-47-,55-52-/t64-/m0/s1
InChI KeyGBVRYDIYOAMAMA-NZTKQZHMSA-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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.42ALOGPS
logP22.06ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity327.19 m³·mol⁻¹ChemAxon
Polarizability128.89 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, Positivesplash10-004i-9000000000-df0ad3237c098a9019e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-df0ad3237c098a9019e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zur-3000009400-b32ca3e159b109986d87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-1029002000-70ba2e6ffe7a28886f19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0029000000-394f02d7a4d127fdb773View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2039000000-f0e53704bf3c3bcc3c92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c12e40b89ff03e0cb8baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c12e40b89ff03e0cb8baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zur-3001009400-05aad3b5e69ff2153602View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-163666879be170ef6935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-163666879be170ef6935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n0-4004009000-ec15fb6c64521ad57736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2009003100-178f62d1c1dda7d42d4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0009001000-c733c821f5bfb851fa69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2009000000-16db3df29bcdd8e9654bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9112005125-c09b3221716a5eafab2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hqi-3124000059-f2cbab19ece62ad7d5e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0072-0273003294-15e238216e1acba01604View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051381
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131762112
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available