Showing metabocard for TG(20:3n6/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0107557)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:35:50 UTC
Update Date2020-04-22 20:08:35 UTC
BMDB IDBMDB0107557
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3n6/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(20:3n6/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 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(20:3n6/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Homo-g-linolenoyl-2-g-linolenoyl-3-osbondoyl-glycerolHMDB
TAG(20:3/18:3/22:5)HMDB
TAG(20:3n6/18:3/22:5)HMDB
TAG(20:3W6/18:3/22:5)HMDB
TAG(60:11)HMDB
TG(20:3/18:3/22:5)HMDB
TG(20:3n6/18:3/22:5)HMDB
TG(20:3W6/18:3/22:5)HMDB
TG(60:11)HMDB
Tracylglycerol(20:3/18:3/22:5)HMDB
Tracylglycerol(20:3n6/18:3/22:5)HMDB
Tracylglycerol(20:3W6/18:3/22:5)HMDB
Tracylglycerol(60:11)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Dihomo-gamma-linolenoyl-2-gamma-linolenoyl-3-osbondoyl-glycerolHMDB
TG(20:3n6/18:3n6/22:5n6)HMDB
TG(20:3W6/18:3W6/22:5W6)HMDB
Tag(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Tag(20:3n6/18:3n6/22:5n6)HMDB
Tag(20:3W6/18:3W6/22:5W6)HMDB
Triacylglycerol(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(20:3/18:3/22:5)HMDB
Triacylglycerol(20:3n6/18:3n6/22:5n6)HMDB
Triacylglycerol(20:3W6/18:3W6/22:5W6)HMDB
Triacylglycerol(60:11)HMDB
TG(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
TG(20:3n6/18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC63H100O6
Average Molecular Weight953.487
Monoisotopic Molecular Weight952.75199094
IUPAC Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,31,33-35,37-38,41-42,45,47,50,60H,4-15,22-24,30,32,36,39-40,43-44,46,48-49,51-59H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,45-42-,50-47-/t60-/m0/s1
InChI KeyRYZZITBQUSKDOJ-ZABFSXBSSA-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
logP10.06ALOGPS
logP20.28ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity308.78 m³·mol⁻¹ChemAxon
Polarizability119.5 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, Positivesplash10-00di-0000000009-f320f64b3a8a372060a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-f320f64b3a8a372060a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0000009002-d97dcd310e2276216281View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vr-0059002001-05f44d61158d7d2ffa1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vr-0039001000-e93fe138573cc2d13c90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3089000000-60cec3497c988341c522View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdj-0009004002-194689f2a7b312caf587View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0019000000-e19ef152419d6813b9fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-2019000000-1ae659e51cf0d1999113View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-bafa02c004ad0cdc0a42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-bafa02c004ad0cdc0a42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0004009004-06825f96334fa996deafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-2a942c7431cf14610acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-2a942c7431cf14610acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fmj-0010009002-d45f008941205e3631dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-4011005059-51ab3eba591c2c5e68d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-2152000091-924fbe97d9761f19451aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-0266005391-c71856dc26c0558db1c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-3af1b0e56be12fea80f9View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053849
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 Compound131764485
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available