Showing metabocard for TG(16:0/20:4(8Z,11Z,14Z,17Z)/20:2n6) (BMDB0099067)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:02:10 UTC
Update Date2020-04-22 19:14:45 UTC
BMDB IDBMDB0099067
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/20:4(8Z,11Z,14Z,17Z)/20:2n6)
DescriptionTG(16:0/20:4(8Z,11Z,14Z,17Z)/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(16:0/20:4(8Z,11Z,14Z,17Z)/20:2n6) is made up of one hexadecanoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanoyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Palmitoyl-2-eicsoatetraenoyl-3-eicosadienoyl-glycerolHMDB
TAG(16:0/20:4/20:2)HMDB
TAG(16:0/20:4/20:2n6)HMDB
TAG(16:0/20:4/20:2W6)HMDB
TAG(56:6)HMDB
TG(16:0/20:4/20:2)HMDB
TG(16:0/20:4/20:2n6)HMDB
TG(16:0/20:4/20:2W6)HMDB
TG(56:6)HMDB
Tracylglycerol(16:0/20:4/20:2)HMDB
Tracylglycerol(16:0/20:4/20:2n6)HMDB
Tracylglycerol(16:0/20:4/20:2W6)HMDB
Tracylglycerol(56:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Palmitoyl-2-eicosatetraenoyl-3-eicosadienoyl-glycerolHMDB
TG(16:0/20:4n3/20:2n6)HMDB
TG(16:0/20:4W3/20:2W6)HMDB
Tag(16:0/20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))HMDB
Tag(16:0/20:4n3/20:2n6)HMDB
Tag(16:0/20:4W3/20:2W6)HMDB
Triacylglycerol(16:0/20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(16:0/20:4/20:2)HMDB
Triacylglycerol(16:0/20:4n3/20:2n6)HMDB
Triacylglycerol(16:0/20:4W3/20:2W6)HMDB
Triacylglycerol(56:6)HMDB
TG(16:0/20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))HMDB
TG(16:0/20:4(8Z,11Z,14Z,17Z)/20:2n6)Lipid Annotator
Chemical FormulaC59H102O6
Average Molecular Weight907.459
Monoisotopic Molecular Weight906.767641004
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,32,35,56H,4-7,9-10,12-15,18,21-24,29-31,33-34,36-55H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,28-26-,35-32-/t56-/m0/s1
InChI KeyUCZNTENRZSQOQS-YUFOREQHSA-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
logP10.76ALOGPS
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
Polarizability118.5 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, Negativesplash10-0a4r-0093002001-338a8aada8f79e6dd849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0094001000-51a53ec738a2acd78688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2094000000-08c8a4b50ca51db57cb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0076027009-ac7138aa6d683a21bb76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0059011000-078ae655e8e1207b1255View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2079000000-94d58a8b75d96d3bb9f0View in MoNA
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, Positivesplash10-0udj-0000049003-bf14e63403065569723dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7430013379-432d974f95e0539131eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3040003390-075150ffd9fccc4d5100View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1495002360-09e3c56f59f4d3170b09View 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, Positivesplash10-0cdi-0004009004-4c6c59e8fbd98a0411aaView 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, Positivesplash10-0udj-0020049003-972619b1be3b9c58f1f3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044544
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 Compound131755597
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available