Showing metabocard for TG(18:3(6Z,9Z,12Z)/20:2n6/18:3(6Z,9Z,12Z)) (BMDB0106793)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:37:41 UTC
Update Date2020-04-22 20:03:45 UTC
BMDB IDBMDB0106793
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/20:2n6/18:3(6Z,9Z,12Z))
DescriptionTG(18:3(6Z,9Z,12Z)/20:2n6/18:3(6Z,9Z,12Z)) 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)/20:2n6/18:3(6Z,9Z,12Z)) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 6Z,9Z,12Z-octadecatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerolHMDB
1-g-Linolenoyl-2-eicosadienoyl-3-g-linolenoyl-glycerolHMDB
TAG(18:3/20:2/18:3)HMDB
TAG(18:3/20:2n6/18:3)HMDB
TAG(18:3/20:2W6/18:3)HMDB
TAG(56:8)HMDB
TG(18:3/20:2/18:3)HMDB
TG(18:3/20:2n6/18:3)HMDB
TG(18:3/20:2W6/18:3)HMDB
TG(56:8)HMDB
Tracylglycerol(18:3/20:2/18:3)HMDB
Tracylglycerol(18:3/20:2n6/18:3)HMDB
Tracylglycerol(18:3/20:2W6/18:3)HMDB
Tracylglycerol(56:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-gamma-Linolenoyl-2-eicosadienoyl-3-gamma-linolenoyl-glycerolHMDB
TG(18:3n6/20:2n6/18:3n6)HMDB
TG(18:3W6/20:2W6/18:3W6)HMDB
Tag(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Tag(18:3n6/20:2n6/18:3n6)HMDB
Tag(18:3W6/20:2W6/18:3W6)HMDB
Triacylglycerol(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
Triacylglycerol(18:3/20:2/18:3)HMDB
Triacylglycerol(18:3n6/20:2n6/18:3n6)HMDB
Triacylglycerol(18:3W6/20:2W6/18:3W6)HMDB
Triacylglycerol(56:8)HMDB
TG(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/18:3(6Z,9Z,12Z))HMDB
TG(18:3(6Z,9Z,12Z)/20:2n6/18:3(6Z,9Z,12Z))Lipid Annotator
Chemical FormulaC59H98O6
Average Molecular Weight903.427
Monoisotopic Molecular Weight902.736340876
IUPAC Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name1,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16-21,25-28,30-31,36-37,39-40,56H,4-15,22-24,29,32-35,38,41-55H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,39-36-,40-37-
InChI KeyMQFBQPZFYPFTBN-FJMKVRIDSA-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
logP10.45ALOGPS
logP19.59ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity287.03 m³·mol⁻¹ChemAxon
Polarizability114.73 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-fb667b91c41e7fadeadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-fb667b91c41e7fadeadbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbb-0000099007-7f01ec022e1be0989363View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0092011002-d6c31254578b9a309972View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0091001000-c90f24abcaf8d0922a6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2092000000-0f499c2b25e4a492c2c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-b5d1464ce7c265ea5abfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-5350610373c3fd094369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-5350610373c3fd094369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbb-0030099007-351acd0de6ef2d5cfdf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0261046269-eca1ceafa7e6e1941506View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1290000120-01c957682c8ba2d52912View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0191001000-38aa36ec8744ee8b4243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0umj-0039006002-d92ac134cd51c1760ed6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019001000-4188935a896db052e1e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-3059001000-bd511359a9f1b587ed49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-90fd886a69431aee2993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-90fd886a69431aee2993View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14k0-0040009004-f6dd97d4fb168244b322View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053083
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 Compound131763733
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available