Showing metabocard for TG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2n6) (BMDB0106918)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:46:54 UTC
Update Date2020-04-22 20:04:33 UTC
BMDB IDBMDB0106918
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2n6)
DescriptionTG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2n6) 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(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2n6) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-gamma-linolenoyl-2-eicosapentaenoyl-3-eicosadienoyl-glycerolSMPDB, HMDB
TG(18:3/20:5/20:2)SMPDB, HMDB
TG(18:3n6/20:5n3/20:2n6)SMPDB, HMDB
TG(18:3w6/20:5w3/20:2w6)SMPDB, HMDB
TG(58:10)SMPDB, HMDB
Tag(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))SMPDB, HMDB
Tag(18:3/20:5/20:2)SMPDB, HMDB
Tag(18:3n6/20:5n3/20:2n6)SMPDB, HMDB
Tag(18:3w6/20:5w3/20:2w6)SMPDB, HMDB
Tag(58:10)SMPDB, HMDB
Triacylglycerol(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))SMPDB, HMDB
Triacylglycerol(18:3/20:5/20:2)SMPDB, HMDB
Triacylglycerol(18:3n6/20:5n3/20:2n6)SMPDB, HMDB
Triacylglycerol(18:3w6/20:5w3/20:2w6)SMPDB, HMDB
Triacylglycerol(58:10)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
TG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))SMPDB, HMDB
1-g-linolenoyl-2-eicosapentaenoyl-3-eicosadienoyl-glycerolLipid Annotator, HMDB
TG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/20:2n6)Lipid Annotator
Tracylglycerol(18:3/20:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(18:3/20:5/20:2)Lipid Annotator, HMDB
TAG(18:3/20:5/20:2w6)Lipid Annotator, HMDB
TG(18:3/20:5/20:2n6)Lipid Annotator, HMDB
Tracylglycerol(18:3/20:5/20:2w6)Lipid Annotator, HMDB
Tracylglycerol(58:10)Lipid Annotator, HMDB
TAG(18:3/20:5/20:2n6)Lipid Annotator, HMDB
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolLipid Annotator, HMDB
TG(18:3/20:5/20:2w6)Lipid Annotator, HMDB
Chemical FormulaC61H98O6
Average Molecular Weight927.449
Monoisotopic Molecular Weight926.736340876
IUPAC Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-29,32,34,37-38,41,43,46,58H,4-7,9-10,12-15,22-24,30-31,33,35-36,39-40,42,44-45,47-57H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,41-38-,46-43-/t58-/m0/s1
InChI KeyPSRALHWCDYLALT-DOQDBCLXSA-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
logP10.16ALOGPS
logP19.75ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity298.47 m³·mol⁻¹ChemAxon
Polarizability117.88 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, Positivesplash10-0006-0000000009-3ca5f27a8a4125123168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-3ca5f27a8a4125123168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-0000009002-8322f80e41ca85d77ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0093002001-5bdd1c12a2ce5a6087e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0094001000-76e6f62129271c683dc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2094000000-bcce3aaccaf4fe2eb1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-c1280b02b4a290f7dadcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-c1280b02b4a290f7dadcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-c1280b02b4a290f7dadcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0111005198-29da9756f5c737dcccf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9l-2130000090-27ad55d15d3f6331957dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-2390014270-58bb12e25862eaae0256View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-a5186994c897f6e9196fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-a5186994c897f6e9196fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-0010009002-fd9cefd1e86cd6de2656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056s-0029005003-b7e17c4de7d0921fad58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0019000000-e029291822fa82d576c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-3039000000-02880074bcebcc7373ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d99710a03420bd41d9ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d99710a03420bd41d9ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008i-0040009004-8817db470f0e01d19fa2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053210
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB108963
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131763860
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available