Showing metabocard for TG(20:2n6/18:4(6Z,9Z,12Z,15Z)/20:2n6) (BMDB0107284)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:14:37 UTC
Update Date2020-04-22 20:06:52 UTC
BMDB IDBMDB0107284
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/18:4(6Z,9Z,12Z,15Z)/20:2n6)
DescriptionTG(20:2n6/18:4(6Z,9Z,12Z,15Z)/20:2n6) 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)/20:2n6) is made up of one 11Z,14Z-eicosadienoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Eicosadienoyl-2-stearidonoyl-3-eicosadienoyl-glycerolHMDB
TAG(20:2/18:4/20:2)HMDB
TAG(20:2n6/18:4/20:2n6)HMDB
TAG(20:2W6/18:4/20:2W6)HMDB
TAG(58:8)HMDB
TG(20:2/18:4/20:2)HMDB
TG(20:2n6/18:4/20:2n6)HMDB
TG(20:2W6/18:4/20:2W6)HMDB
TG(58:8)HMDB
Tracylglycerol(20:2/18:4/20:2)HMDB
Tracylglycerol(20:2n6/18:4/20:2n6)HMDB
Tracylglycerol(20:2W6/18:4/20:2W6)HMDB
Tracylglycerol(58:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/18:4n3/20:2n6)HMDB
TG(20:2W6/18:4W3/20:2W6)HMDB
Tag(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))HMDB
Tag(20:2n6/18:4n3/20:2n6)HMDB
Tag(20:2W6/18:4W3/20:2W6)HMDB
Triacylglycerol(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(20:2/18:4/20:2)HMDB
Triacylglycerol(20:2n6/18:4n3/20:2n6)HMDB
Triacylglycerol(20:2W6/18:4W3/20:2W6)HMDB
Triacylglycerol(58:8)HMDB
TG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))HMDB
TG(20:2n6/18:4(6Z,9Z,12Z,15Z)/20:2n6)Lipid Annotator
Chemical FormulaC61H102O6
Average Molecular Weight931.481
Monoisotopic Molecular Weight930.767641004
IUPAC Name3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCC\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/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32,40,43,58H,4-8,10-11,13-15,22-24,30-31,33-39,41-42,44-57H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,43-40-
InChI KeyCBJUCXYZHBNPRV-AJDLPAOZSA-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
logP10.6ALOGPS
logP20.47ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity296.23 m³·mol⁻¹ChemAxon
Polarizability120.02 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, Positivesplash10-0002-0000000009-35961a8f6af82a64dfa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-35961a8f6af82a64dfa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0air-0000009003-04f974c15c1468ba7891View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0570-0095004003-95ae184ba04b16d18c3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0079002000-11c5cc3ed0c7ee894b00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3097000000-08bbbf39d0a58655ec57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-205f71faed60a8ca4eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-205f71faed60a8ca4eedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-0010009003-a61518ae9e6a92708279View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-1021005098-2b773c188d4cf01208aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2020001090-ee0ed67a9edad5c02345View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-0364000290-cd834143ab36aad91ba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-c0cc6ba34b1184631b59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0019007005-307931cc1941278f07fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0019001000-f76d201c9d67b434150dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-3029001000-f7561800a783cf33efccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-64e76da63519dacaf571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-64e76da63519dacaf571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n0-0004009004-5e126e5e4e84567a49b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053576
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 Compound131764218
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available