Showing metabocard for TG(24:0/20:2n6/20:1(11Z)) (BMDB0101601)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:53:24 UTC
Update Date2020-04-22 19:30:46 UTC
BMDB IDBMDB0101601
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/20:2n6/20:1(11Z))
DescriptionTG(24:0/20:2n6/20:1(11Z)) 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(24:0/20:2n6/20:1(11Z)) is made up of one tetracosanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 11Z-eicosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-eicosadienoyl-3-eicosenoyl-glycerolHMDB
1-Tetracosanoyl-2-(11Z,14Z-eicosadienoyl)-3-(11-eicosenoyl)-glycerolHMDB
TAG(24:0/20:2/20:1)HMDB
TAG(24:0/20:2n6/20:1)HMDB
TAG(24:0/20:2W6/20:1)HMDB
TAG(64:3)HMDB
TG(24:0/20:2/20:1)HMDB
TG(24:0/20:2n6/20:1)HMDB
TG(24:0/20:2W6/20:1)HMDB
TG(64:3)HMDB
Tracylglycerol(24:0/20:2/20:1)HMDB
Tracylglycerol(24:0/20:2n6/20:1)HMDB
Tracylglycerol(24:0/20:2W6/20:1)HMDB
Tracylglycerol(64:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/20:2n6/20:1n9)HMDB
TG(24:0/20:2W6/20:1W9)HMDB
Tag(24:0/20:2(11Z,14Z)/20:1(11Z))HMDB
Tag(24:0/20:2n6/20:1n9)HMDB
Tag(24:0/20:2W6/20:1W9)HMDB
Triacylglycerol(24:0/20:2(11Z,14Z)/20:1(11Z))HMDB
Triacylglycerol(24:0/20:2/20:1)HMDB
Triacylglycerol(24:0/20:2n6/20:1n9)HMDB
Triacylglycerol(24:0/20:2W6/20:1W9)HMDB
Triacylglycerol(64:3)HMDB
TG(24:0/20:2(11Z,14Z)/20:1(11Z))HMDB
TG(24:0/20:2n6/20:1(11Z))Lipid Annotator
Chemical FormulaC67H124O6
Average Molecular Weight1025.723
Monoisotopic Molecular Weight1024.939791713
IUPAC Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl tetracosanoate
Traditional Name(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,64H,4-17,19-20,22-25,28,31-63H2,1-3H3/b21-18-,29-26-,30-27-/t64-/m1/s1
InChI KeySMQXDXAJJLBACP-CTSCVJMLSA-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
logP10.78ALOGPS
logP24.95ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count63ChemAxon
Refractivity318.26 m³·mol⁻¹ChemAxon
Polarizability139.01 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, Positivesplash10-0006-9000000000-0dc18dfc046a78f408e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-0dc18dfc046a78f408e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-3000004900-4b0e45a817e3b4af9044View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066v-1029000200-2f93ed55694b43877d08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0029000000-cffb9f9c62c0d8f81b6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-2029000000-50cefe14b82ef5818686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-a70d3f017c33dec1f5b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-a70d3f017c33dec1f5b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-a70d3f017c33dec1f5b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-9012000410-340d38b50d61cfaaf914View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9052001350-a16f97bafe7fdaf01457View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2493100100-d51425ccb288234cb551View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-0b17fc4b1329f9d0bc48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-0b17fc4b1329f9d0bc48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-3010004900-c214337d6de55698f8abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-0bcf6ec4c2ecb982ea31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-0bcf6ec4c2ecb982ea31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04x0-9009009900-20054e36854d10ab9e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0600-8009103400-afbec1f91dde881c1672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052s-0019100100-63614f71607fe22a4b43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-0009000000-8db4396b9cbfd7923574View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047418
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 Compound131758261
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available