Showing metabocard for TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] (BMDB0010518)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:08:22 UTC
Update Date2020-05-11 19:11:45 UTC
BMDB IDBMDB0010518
Secondary Accession Numbers
  • BMDB10518
Metabolite Identification
Common NameTG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]
DescriptionTG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,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(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z)) is made up of one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R1), one tetradecanoyl(R2), and one 5Z,8Z,11Z,14Z-eicosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(20:4/14:0/20:4)Lipid Annotator, HMDB
TAG(20:4/14:0/20:4)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(54:8)Lipid Annotator, HMDB
TG(20:4/14:0/20:4)Lipid Annotator, HMDB
TG(54:8)Lipid Annotator, HMDB
1-arachidonoyl-2-myristoyl-3-arachidonoyl-glycerolLipid Annotator, HMDB
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-tetradecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerolLipid Annotator, HMDB
TAG(54:8)Lipid Annotator, HMDB
TAG(20:4n6/14:0/20:4n6)HMDB
TAG(20:4W6/14:0/20:4W6)HMDB
TG(20:4n6/14:0/20:4n6)HMDB
TG(20:4W6/14:0/20:4W6)HMDB
Tracylglycerol(20:4n6/14:0/20:4n6)HMDB
Tracylglycerol(20:4W6/14:0/20:4W6)HMDB
Chemical FormulaC57H94O6
Average Molecular Weight875.3527
Monoisotopic Molecular Weight874.70504074
IUPAC Name3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-,41-38-
InChI KeyDVRTXZUHGFUXSB-RJHNFHBASA-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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.37ALOGPS
logP18.7ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity277.83 m³·mol⁻¹ChemAxon
Polarizability109.31 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, Positivesplash10-0006-0000000090-68158be047fd6db855d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-68158be047fd6db855d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0000099070-4519a46a4dd6bd6ff477View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-e904f607aaab304892c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-9f11ec0be553a197dd6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-9f11ec0be553a197dd6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0xx0-0009099090-cb4b4c2145aff3bc7c20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-9f3c3a5c27bed24106e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-9f3c3a5c27bed24106e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ft-0030099070-53600675536e4048ef0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1143032290-00c0f8aa503dd8aebe17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5161000920-df0753f945e7a24842beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0093000200-82de1eeeafb37ba27f1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0094061030-072ebfa764bd7b5b3a12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0k95-0079010000-ba33c1b8dffa705fc213View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-1059000000-c07413c8ca6abd543dabView 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 IDHMDB0010518
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112280
KNApSAcK IDNot Available
Chemspider ID24768272
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480561
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available