Showing metabocard for TG(22:0/20:2n6/22:0) (BMDB0100877)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:52:34 UTC
Update Date2020-04-22 19:26:11 UTC
BMDB IDBMDB0100877
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/20:2n6/22:0)
DescriptionTG(22:0/20:2n6/22:0) 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(22:0/20:2n6/22:0) is made up of one docosanoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one docosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-eicosadienoyl-3-behenoyl-glycerolHMDB
1-Docosanoyl-2-(11Z,14Z-eicosadienoyl)-3-docosanoyl-glycerolHMDB
TAG(22:0/20:2/22:0)HMDB
TAG(22:0/20:2n6/22:0)HMDB
TAG(22:0/20:2W6/22:0)HMDB
TAG(64:2)HMDB
TG(22:0/20:2/22:0)HMDB
TG(22:0/20:2W6/22:0)HMDB
TG(64:2)HMDB
Tracylglycerol(22:0/20:2/22:0)HMDB
Tracylglycerol(22:0/20:2n6/22:0)HMDB
Tracylglycerol(22:0/20:2W6/22:0)HMDB
Tracylglycerol(64:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
Tag(22:0/20:2(11Z,14Z)/22:0)HMDB
Triacylglycerol(22:0/20:2(11Z,14Z)/22:0)HMDB
Triacylglycerol(22:0/20:2/22:0)HMDB
Triacylglycerol(22:0/20:2n6/22:0)HMDB
Triacylglycerol(22:0/20:2W6/22:0)HMDB
Triacylglycerol(64:2)HMDB
TG(22:0/20:2(11Z,14Z)/22:0)HMDB
TG(22:0/20:2n6/22:0)SMPDB
Chemical FormulaC67H126O6
Average Molecular Weight1027.739
Monoisotopic Molecular Weight1026.955441777
IUPAC Name3-(docosanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl docosanoate
Traditional Name3-(docosanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,64H,4-17,19-20,22-26,28-29,31-63H2,1-3H3/b21-18-,30-27-
InChI KeyZUIAJMZPCJSJKH-QYIMKBBWSA-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
logP10.71ALOGPS
logP25.31ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity317.14 m³·mol⁻¹ChemAxon
Polarizability140.66 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, Positivesplash10-0006-9000000000-954f6e20037c478705f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-954f6e20037c478705f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0179-7000009900-c38305969921dd1acc75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-2009000300-5ab2589ad3c45b80f1d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000100-849020a4fe829ea85ff1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2039000000-8e646249ff3b533113c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-c3cc8693fa04eb18a180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-c3cc8693fa04eb18a180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-c3cc8693fa04eb18a180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9012001110-35b8164b5a661e4cf29cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-8295002140-65643cc206374f806bcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2279100000-ed14bd5f743d20fec0ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-4e153e3b26475ff99e14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-4e153e3b26475ff99e14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0179-7011009900-5c8c7a8c0650a64db95bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-9008005300-3e257fdb77e91f2c39b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009001000-184fc23da14998cabc6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1009000000-9befe363b51f9682ac9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-1b7da6413b736c625c1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1b7da6413b736c625c1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00f8-9009009900-50caef1577508d602f26View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046681
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 Compound131757580
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available