Showing metabocard for TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2n6) (BMDB0106366)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:06:02 UTC
Update Date2020-05-11 19:24:52 UTC
BMDB IDBMDB0106366
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2n6)
DescriptionTG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z)) 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(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Linoleoyl-2-linoleoyl-3-eicosadienoyl-glycerolHMDB
TAG(18:2/18:2/20:2)HMDB
TAG(18:2n6/18:2n6/20:2n6)HMDB
TAG(18:2W6/18:2W6/20:2W6)HMDB
TAG(56:6)HMDB
TG(18:2/18:2/20:2)HMDB
TG(18:2n6/18:2n6/20:2n6)HMDB
TG(18:2W6/18:2W6/20:2W6)HMDB
TG(56:6)HMDB
Tracylglycerol(18:2/18:2/20:2)HMDB
Tracylglycerol(18:2n6/18:2n6/20:2n6)HMDB
Tracylglycerol(18:2W6/18:2W6/20:2W6)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TAG(18:2/18:2/20:2W6)HMDB
TAG(18:2/18:2/20:2n6)HMDB
Tracylglycerol(18:2/18:2/20:2n6)HMDB
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2n6)HMDB
TG(18:2/18:2/20:2n6)HMDB
Tracylglycerol(18:2/18:2/20:2W6)HMDB
1-(9Z,12Z-Octadecadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TG(18:2/18:2/20:2W6)HMDB
Chemical FormulaC59H102O6
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
IUPAC Name(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]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)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-31,56H,4-15,22-24,29,32-55H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m0/s1
InChI KeyZTNDRFCABXFVMY-WTJZZRNGSA-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
logP10.74ALOGPS
logP20.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity284.8 m³·mol⁻¹ChemAxon
Polarizability117.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-9aaec7d05992dc81b851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056t-0000099007-02f00e87f3da32dcd1d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvr-0093002001-b2e1e71ceb3bec6378aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vr-0095001000-be9e8939cabf789eb1c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vr-2093000000-34fc799600f1f80512f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9320015586-1770af1da4b172974529View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7490001430-32925d2af990c934e89bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1391001000-0b9ff1808e7480c4d8a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-dcd9a1e5957b16058d68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056t-0030099007-9e90cadded194adcca81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-98d669b118053fcf5265View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-c8f8d9bccd899f2715b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0040009004-244b426f6737f1c282c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0049036006-4cb459c500fe13d66145View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-0009001000-bdad7f3c01a656ccf19cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2039001000-8f6bca4f05a258174592View 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 IDHMDB0010491
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027642
KNApSAcK IDNot Available
Chemspider ID7823575
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9544625
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available