Showing metabocard for TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z)) (BMDB0096913)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:23:23 UTC
Update Date2020-05-20 22:42:08 UTC
BMDB IDBMDB0096913
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z))
DescriptionTG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z)) 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)/20:1(11Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Linoleoyl-2-linoleoyl-3-eicosenoyl-glycerolHMDB
TAG(18:2/18:2/20:1)HMDB
TAG(18:2n6/18:2n6/20:1n9)HMDB
TAG(18:2W6/18:2W6/20:1W9)HMDB
TAG(56:5)HMDB
TG(18:2/18:2/20:1)HMDB
TG(18:2n6/18:2n6/20:1n9)HMDB
TG(18:2W6/18:2W6/20:1W9)HMDB
TG(56:5)HMDB
Tracylglycerol(18:2/18:2/20:1)HMDB
Tracylglycerol(18:2n6/18:2n6/20:1n9)HMDB
Tracylglycerol(18:2W6/18:2W6/20:1W9)HMDB
Tracylglycerol(56:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(9Z,12Z-Octadecadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-(11-eicosenoyl)-glycerolHMDB
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:1(11Z))Lipid Annotator
Chemical FormulaC59H104O6
Average Molecular Weight909.475
Monoisotopic Molecular Weight908.783291069
IUPAC Name(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
Traditional Name(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H104O6/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/h17-18,20-21,25-28,30-31,56H,4-16,19,22-24,29,32-55H2,1-3H3/b20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m0/s1
InChI KeyUHEJWASONFIROS-PQBVVZJQSA-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
logP10.81ALOGPS
logP20.67ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity283.68 m³·mol⁻¹ChemAxon
Polarizability118.73 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-0000000009-8aa0f65297f41037371fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-8aa0f65297f41037371fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-0000099007-cfbefb19263e4488389bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvl-0093002001-e7fba5585d96a694b65fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0095001000-7176c93f5efc86d146acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-2093000000-53dbdf65885d8f08c584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-007b96eabed8e827a81dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-007b96eabed8e827a81dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-007b96eabed8e827a81dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a7i-4440027679-4ef9c97ce3158e1cfe71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-8390011530-6dbd7be294c51e1750d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1292001000-bc8c1d3c9727797be4baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-1cf2b47dd1da58c8e587View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-1cf2b47dd1da58c8e587View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vk0-0040009004-45b15f915d888c541621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-18250fb23bf33164cb5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-18250fb23bf33164cb5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-0030099007-107b0791eb2f07a98c6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0059027008-1b2a06b21104fc4bf95aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aos-0009001000-a54b86e86fe2f5a9e8f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1039001000-6b4297f7ed70b196aa1dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005473
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023748
KNApSAcK IDNot Available
Chemspider ID7823508
KEGG Compound IDC00422
BioCyc IDTriacylglycerols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25240380
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available