Showing metabocard for TG(20:4(8Z,11Z,14Z,17Z)/16:0/20:4(8Z,11Z,14Z,17Z)) (BMDB0109211)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:45:11 UTC
Update Date2020-04-22 20:19:04 UTC
BMDB IDBMDB0109211
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(8Z,11Z,14Z,17Z)/16:0/20:4(8Z,11Z,14Z,17Z))
DescriptionTG(20:4(8Z,11Z,14Z,17Z)/16:0/20:4(8Z,11Z,14Z,17Z)) 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(20:4(8Z,11Z,14Z,17Z)/16:0/20:4(8Z,11Z,14Z,17Z)) is made up of one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one hexadecanoyl(R2), and one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TG(56:8)HMDB
Tracylglycerol(20:4/16:0/20:4)HMDB
TriglycerideHMDB
TAG(20:4/16:0/20:4)HMDB
Tracylglycerol(56:8)HMDB
TAG(56:8)HMDB
1-Eicsoatetraenoyl-2-palmitoyl-3-eicsoatetraenoyl-glycerolHMDB
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-hexadecanoyl-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerolHMDB
TG(20:4/16:0/20:4)HMDB
TG(20:4(8Z,11Z,14Z,17Z)/16:0/20:4(8Z,11Z,14Z,17Z))Lipid Annotator
Chemical FormulaC59H98O6
Average Molecular Weight903.4058
Monoisotopic Molecular Weight902.736340868
IUPAC Name2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,56H,4-6,9,12-15,18,21-24,29-30,33,36-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,34-31-,35-32-
InChI KeyVNFKAFWIZFNJER-UTDWZGIUSA-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
logP10.49ALOGPS
logP19.59ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity287.03 m³·mol⁻¹ChemAxon
Polarizability114.76 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, Positivesplash10-00di-0000000009-fb667b91c41e7fadeadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-fb667b91c41e7fadeadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000099007-7df4b37fc03a7d09bb85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-90fd886a69431aee2993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-90fd886a69431aee2993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0004009004-af5d75410e68f9c709d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-5350610373c3fd094369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-5350610373c3fd094369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0030099007-a11f6c4b9b4709e87e27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f7t-1030010092-064f19a2c37d971d1846View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5061000390-e6f5971f30a79b7cc80bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0195002320-f5b47c71cb1f0908b1c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0094061002-5553a271b882a9e1e4acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001m-0089010000-b40b657a245f6d5bc8f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kam-1059000000-57e16aca0eec44214969View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055546
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 Compound131766066
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available