Showing metabocard for TG(20:2n6/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)) (BMDB0107300)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:15:51 UTC
Update Date2020-04-22 20:06:58 UTC
BMDB IDBMDB0107300
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))
DescriptionTG(20:2n6/20:4(8Z,11Z,14Z,17Z)/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(20:2n6/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
1-Eicosadienoyl-2-eicsoatetraenoyl-3-docosadienoyl-glycerolHMDB
TAG(20:2/20:4/22:2)HMDB
TAG(20:2n6/20:4/22:2)HMDB
TAG(20:2W6/20:4/22:2)HMDB
TAG(62:8)HMDB
TG(20:2/20:4/22:2)HMDB
TG(20:2n6/20:4/22:2)HMDB
TG(20:2W6/20:4/22:2)HMDB
TG(62:8)HMDB
Tracylglycerol(20:2/20:4/22:2)HMDB
Tracylglycerol(20:2n6/20:4/22:2)HMDB
Tracylglycerol(20:2W6/20:4/22:2)HMDB
Tracylglycerol(62:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Eicosadienoyl-2-eicosatetraenoyl-3-docosadienoyl-glycerolHMDB
TG(20:2n6/20:4n3/22:2n6)HMDB
TG(20:2W6/20:4W3/22:2W6)HMDB
Tag(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))HMDB
Tag(20:2n6/20:4n3/22:2n6)HMDB
Tag(20:2W6/20:4W3/22:2W6)HMDB
Triacylglycerol(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))HMDB
Triacylglycerol(20:2/20:4/22:2)HMDB
Triacylglycerol(20:2n6/20:4n3/22:2n6)HMDB
Triacylglycerol(20:2W6/20:4W3/22:2W6)HMDB
Triacylglycerol(62:8)HMDB
TG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))HMDB
TG(20:2n6/20:4(8Z,11Z,14Z,17Z)/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC65H110O6
Average Molecular Weight987.589
Monoisotopic Molecular Weight986.830241262
IUPAC Name(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,38,41,62H,4-8,10-11,13-15,22-24,31-37,39-40,42-61H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,41-38-/t62-/m0/s1
InChI KeyQMSLTFQWDUEQQS-BVOXIHMYSA-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
logP10.76ALOGPS
logP22.25ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity314.64 m³·mol⁻¹ChemAxon
Polarizability128.48 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, Positivesplash10-0udi-9000000000-1e9c2ad457ebda2b6d95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-1e9c2ad457ebda2b6d95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugr-0000009002-7ba90043f2e2f21e081eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0039002001-ae4e88346e5062ce4b1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0029001000-f447cfa3b8a2e7b6b585View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2039000000-01af9d4259c8aaceceadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009006004-60d30c991a93fcb3262dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0009001000-f53657ef4ff04b4b4f02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a71-1009000000-1940ad0bff96d28b64a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-4110002059-a4392bbf5d94340d1e5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bti-5130001093-69ea2ab4fad1768bdf52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0492003260-022f758a4c89aeb65259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-89f57916ace60cd5ed73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-89f57916ace60cd5ed73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-89f57916ace60cd5ed73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-748de4f1861629c648b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-748de4f1861629c648b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b9o-0004009004-73a3d3cae7ae2f807f4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-a0aa525b8cafb92e4d42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-a0aa525b8cafb92e4d42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugr-0010009002-1da5afdabb75084081b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053592
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 Compound131764232
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available