Showing metabocard for TG(20:2n6/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0107289)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:15:00 UTC
Update Date2020-04-22 20:06:54 UTC
BMDB IDBMDB0107289
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(20:2n6/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,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(20:2n6/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Eicosadienoyl-2-stearidonoyl-3-osbondoyl-glycerolHMDB
TAG(20:2/18:4/22:5)HMDB
TAG(20:2n6/18:4/22:5)HMDB
TAG(20:2W6/18:4/22:5)HMDB
TAG(60:11)HMDB
TG(20:2/18:4/22:5)HMDB
TG(20:2n6/18:4/22:5)HMDB
TG(20:2W6/18:4/22:5)HMDB
TG(60:11)HMDB
Tracylglycerol(20:2/18:4/22:5)HMDB
Tracylglycerol(20:2n6/18:4/22:5)HMDB
Tracylglycerol(20:2W6/18:4/22:5)HMDB
Tracylglycerol(60:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/18:4n3/22:5n6)HMDB
TG(20:2W6/18:4W3/22:5W6)HMDB
Tag(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Tag(20:2n6/18:4n3/22:5n6)HMDB
Tag(20:2W6/18:4W3/22:5W6)HMDB
Triacylglycerol(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(20:2/18:4/22:5)HMDB
Triacylglycerol(20:2n6/18:4n3/22:5n6)HMDB
Triacylglycerol(20:2W6/18:4W3/22:5W6)HMDB
Triacylglycerol(60:11)HMDB
TG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
TG(20:2n6/18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC63H100O6
Average Molecular Weight953.487
Monoisotopic Molecular Weight952.75199094
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,31,33-34,38,41-42,45,47,50,60H,4-8,10-11,13-15,22-24,30,32,35-37,39-40,43-44,46,48-49,51-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,41-38-,45-42-,50-47-/t60-/m0/s1
InChI KeyXQBXFBYULTYXBQ-RJJLYDRESA-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
logP10.06ALOGPS
logP20.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity308.78 m³·mol⁻¹ChemAxon
Polarizability119.71 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-0000000009-f320f64b3a8a372060a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-f320f64b3a8a372060a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0000009002-6ddb956869b4dca8152eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0059002001-2e11fca86074ecaebf1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vr-0039001000-4b59d89c6db632c52285View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3098000000-2c47904e778674c2847dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4111006079-941c59babd6c545da878View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cka-1131001091-d4b87e664bd8d8a57dadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-0446004291-134201f8e18ac671e418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-2a942c7431cf14610acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-2a942c7431cf14610acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0010009002-aab22cc5788c7c90da71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-bafa02c004ad0cdc0a42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-bafa02c004ad0cdc0a42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0004009004-86a7db0b51fb6d855de4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0g29-0019004003-491ed9d2b960ed15cf8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0019000000-395dd7f30719e81e9b51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3029000000-b1a3d1c35ec9731bd081View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053581
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 Compound131764223
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available