Showing metabocard for TG(24:0/18:2(9Z,12Z)/20:2n6) (BMDB0101559)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:49:48 UTC
Update Date2020-04-22 19:30:30 UTC
BMDB IDBMDB0101559
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/18:2(9Z,12Z)/20:2n6)
DescriptionTG(24:0/18:2(9Z,12Z)/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(24:0/18:2(9Z,12Z)/20:2n6) is made up of one tetracosanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-linoleoyl-3-eicosadienoyl-glycerolHMDB
1-Tetracosanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(24:0/18:2/20:2)HMDB
TAG(24:0/18:2/20:2n6)HMDB
TAG(24:0/18:2/20:2W6)HMDB
TAG(62:4)HMDB
TG(24:0/18:2/20:2)HMDB
TG(24:0/18:2/20:2n6)HMDB
TG(24:0/18:2/20:2W6)HMDB
TG(62:4)HMDB
Tracylglycerol(24:0/18:2/20:2)HMDB
Tracylglycerol(24:0/18:2/20:2n6)HMDB
Tracylglycerol(24:0/18:2/20:2W6)HMDB
Tracylglycerol(62:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/18:2n6/20:2n6)HMDB
TG(24:0/18:2W6/20:2W6)HMDB
Tag(24:0/18:2(9Z,12Z)/20:2(11Z,14Z))HMDB
Tag(24:0/18:2n6/20:2n6)HMDB
Tag(24:0/18:2W6/20:2W6)HMDB
Triacylglycerol(24:0/18:2(9Z,12Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(24:0/18:2/20:2)HMDB
Triacylglycerol(24:0/18:2n6/20:2n6)HMDB
Triacylglycerol(24:0/18:2W6/20:2W6)HMDB
Triacylglycerol(62:4)HMDB
TG(24:0/18:2(9Z,12Z)/20:2(11Z,14Z))HMDB
TG(24:0/18:2(9Z,12Z)/20:2n6)Lipid Annotator
Chemical FormulaC65H118O6
Average Molecular Weight995.653
Monoisotopic Molecular Weight994.89284152
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl tetracosanoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-34-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29,36,62H,4-16,19,22-25,28,30-35,37-61H2,1-3H3/b20-17-,21-18-,29-26-,36-27-/t62-/m1/s1
InChI KeyUSMZHCWRCWBILP-AKUKLKJESA-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
logP10.81ALOGPS
logP23.7ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity310.17 m³·mol⁻¹ChemAxon
Polarizability133.41 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, Positivesplash10-03di-9000000000-f1e41a5c33600d0e2785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f1e41a5c33600d0e2785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-019j-0000009403-434a70c64f9a2e91bd05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cg4-0059000201-8adb2dae7c29920e6543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0670-0039000000-9d0d6bbd8e38858cdf9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-3079000000-263c4c2cee2501ecc4c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-3032003339-bb1e34f859cedbefab09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4590001121-a20673c3d0cf7087e30fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1292000100-31e1cea2578967729b8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0029105308-7bccc43a65ca7f5cee1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019101000-da10a4dd84f395b0fbc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2029000000-64098a908c83078f568fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-846dfda23e8504d4985eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-846dfda23e8504d4985eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vx0-9009009900-d0e6a190d3909e58d82bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3030640153164aa39416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3030640153164aa39416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-019j-0010009403-cbdb7c71cc5e36fcdfa1View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047376
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 Compound131758219
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available