Showing metabocard for TG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0109269)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:49:48 UTC
Update Date2020-04-22 20:19:26 UTC
BMDB IDBMDB0109269
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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)/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 13Z-docosenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Eicsoatetraenoyl-2-erucoyl-3-docosahexaenoyl-glycerolHMDB
TAG(20:4/22:1/22:6)HMDB
TAG(64:11)HMDB
TG(20:4/22:1/22:6)HMDB
TG(64:11)HMDB
Tracylglycerol(20:4/22:1/22:6)HMDB
Tracylglycerol(64:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:4(8Z,11Z,14Z,17Z)/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC67H108O6
Average Molecular Weight1009.595
Monoisotopic Molecular Weight1008.814591198
IUPAC Name(2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,33,36,38,41-42,45,51,54,64H,4-6,8,11,13-15,17,20,22-24,31-32,34-35,37,39-40,43-44,46-50,52-53,55-63H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,36-33-,41-38-,45-42-,54-51-/t64-/m0/s1
InChI KeySKAFIFRJXZZXEF-OFEHBTPSSA-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
logP10.4ALOGPS
logP22.06ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity327.19 m³·mol⁻¹ChemAxon
Polarizability127.47 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-9000000000-df0ad3237c098a9019e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-df0ad3237c098a9019e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-3000009400-cd8b5367c48b4b16d0adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kbr-1029001000-33455c6b7e1ab74919f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdr-0029000000-86e829e2f8ef26aad862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-2039000000-a7f58e53703b5e2a8645View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-70ac662e70ce9096e07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-c12e40b89ff03e0cb8baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-c12e40b89ff03e0cb8baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-3001009400-dea10f3664a14dacce2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-1009002100-42fe5fcd3d689b0c90b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ta-0009000000-d5f1abd6e931e9c72330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0o93-1009000000-73f7350ef7c6efa76eecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-163666879be170ef6935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-163666879be170ef6935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04n0-9009009900-bb36df254106930edf03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9007004117-a7beecc52298f02ecdd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-3108000029-49723c543a49018c58f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0129001002-748e43236443cbc9bc8dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055604
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 Compound131766124
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available