Showing metabocard for TG(14:0/20:2n6/18:2(9Z,12Z)) (BMDB0097463)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:09:34 UTC
Update Date2020-04-22 19:04:37 UTC
BMDB IDBMDB0097463
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/20:2n6/18:2(9Z,12Z))
DescriptionTG(14:0/20:2n6/18:2(9Z,12Z)) 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(14:0/20:2n6/18:2(9Z,12Z)) is made up of one tetradecanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-eicosadienoyl-3-linoleoyl-glycerolHMDB
1-Tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
TAG(14:0/20:2/18:2)HMDB
TAG(14:0/20:2n6/18:2)HMDB
TAG(14:0/20:2W6/18:2)HMDB
TAG(52:4)HMDB
TG(14:0/20:2/18:2)HMDB
TG(14:0/20:2n6/18:2)HMDB
TG(14:0/20:2W6/18:2)HMDB
TG(52:4)HMDB
Tracylglycerol(14:0/20:2/18:2)HMDB
Tracylglycerol(14:0/20:2n6/18:2)HMDB
Tracylglycerol(14:0/20:2W6/18:2)HMDB
Tracylglycerol(52:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/20:2n6/18:2n6)HMDB
TG(14:0/20:2W6/18:2W6)HMDB
Tag(14:0/20:2(11Z,14Z)/18:2(9Z,12Z))HMDB
Tag(14:0/20:2n6/18:2n6)HMDB
Tag(14:0/20:2W6/18:2W6)HMDB
Triacylglycerol(14:0/20:2(11Z,14Z)/18:2(9Z,12Z))HMDB
Triacylglycerol(14:0/20:2/18:2)HMDB
Triacylglycerol(14:0/20:2n6/18:2n6)HMDB
Triacylglycerol(14:0/20:2W6/18:2W6)HMDB
Triacylglycerol(52:4)HMDB
TG(14:0/20:2(11Z,14Z)/18:2(9Z,12Z))HMDB
TG(14:0/20:2n6/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC55H98O6
Average Molecular Weight855.383
Monoisotopic Molecular Weight854.736340876
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28,52H,4-15,18,21-23,27,29-51H2,1-3H3/b19-16-,20-17-,26-24-,28-25-/t52-/m0/s1
InChI KeyUGOMAZBZHCNEDU-ULHNGCIUSA-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
logP10.75ALOGPS
logP19.25ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.16 m³·mol⁻¹ChemAxon
Polarizability111.71 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-0000000090-6208a1c55097185c43bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-6208a1c55097185c43bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0000094030-3f920b42da3559c658bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-0091010010-90e6ac70589a5bb9c5d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0091000000-643d7107a7ee6a11a031View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2091000000-398a95a0c81d363d60baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-59539dfb428f41ddecf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xt0-0090099090-58d9f21d864990b833d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-41f870198c6bd847264fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0020094030-61290212448bb584f2caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-336a6e861e77b5821f30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-4240041590-421ad9430dbc9f497330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3190001320-4e4dc9cf6125f0a016a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2490010000-5294f77d5dd5a87b66e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-0094052080-6c8b20b7409c74d0ed90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0069000000-1f1be444d779fe27090eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3097000000-3877f059bd79b0c04869View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042586
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 Compound131753723
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available