Showing metabocard for TG(20:3n6/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0107515)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:32:32 UTC
Update Date2020-04-22 20:08:19 UTC
BMDB IDBMDB0107515
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3n6/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(20:3n6/20:3(5Z,8Z,11Z)/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(20:3n6/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Homo-g-linolenoyl-2-meadoyl-3-docosahexaenoyl-glycerolHMDB
TAG(20:3/20:3/22:6)HMDB
TAG(20:3n6/20:3/22:6)HMDB
TAG(20:3W6/20:3/22:6)HMDB
TAG(62:12)HMDB
TG(20:3/20:3/22:6)HMDB
TG(20:3n6/20:3/22:6)HMDB
TG(20:3W6/20:3/22:6)HMDB
TG(62:12)HMDB
Tracylglycerol(20:3/20:3/22:6)HMDB
Tracylglycerol(20:3n6/20:3/22:6)HMDB
Tracylglycerol(20:3W6/20:3/22:6)HMDB
Tracylglycerol(62:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Dihomo-gamma-linolenoyl-2-meadoyl-3-docosahexaenoyl-glycerolHMDB
TG(20:3n6/20:3n9/22:6n3)HMDB
TG(20:3W6/20:3W9/22:6W3)HMDB
Tag(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Tag(20:3n6/20:3n9/22:6n3)HMDB
Tag(20:3W6/20:3W9/22:6W3)HMDB
Triacylglycerol(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Triacylglycerol(20:3/20:3/22:6)HMDB
Triacylglycerol(20:3n6/20:3n9/22:6n3)HMDB
Triacylglycerol(20:3W6/20:3W9/22:6W3)HMDB
Triacylglycerol(62:12)HMDB
TG(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
TG(20:3n6/20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC65H102O6
Average Molecular Weight979.525
Monoisotopic Molecular Weight978.767641004
IUPAC Name(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]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/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,38-41,43,47,49-50,52,62H,4-6,8-9,11-15,18,21-24,31,33-34,37,42,44-46,48,51,53-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,50-47-,52-49-/t62-/m0/s1
InChI KeyNCZKUPMKYLKXLD-ANUHHRAWSA-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
logP9.99ALOGPS
logP20.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity319.1 m³·mol⁻¹ChemAxon
Polarizability121.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0039002001-7b16e03d423b89285ebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0029001000-9933adf97a92cb00398eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2039000000-f4e7d3ead7db4b753498View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0092-0009004002-357501daae80ace7bddbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009001000-1fc7b0b1003e1dbc79b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-1009000000-1605c80253c9e1a2e5bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-033395eed3f188c900e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-033395eed3f188c900e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ut9-0000009003-765625e64fd36a85e98dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4001005049-6edd199a4d8955478561View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-1012002093-f82ebbb2b46b54f0f1e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-0159005085-2b0a3c0259cc9179798dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-8aef3c0a26824fe1fbb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-8aef3c0a26824fe1fbb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-0009009009-ca1940a4d919b6f1326cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-2446bcfde5165e5677a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-2446bcfde5165e5677a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ut9-0000009003-12c70b970db362c7608dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-469a276589e20bbacd91View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053807
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 Compound131764443
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available