Showing metabocard for TG(22:1(13Z)/20:2n6/22:1(13Z)) (BMDB0105488)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:59:37 UTC
Update Date2020-04-22 19:55:24 UTC
BMDB IDBMDB0105488
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/20:2n6/22:1(13Z))
DescriptionTG(22:1(13Z)/20:2n6/22:1(13Z)) 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(22:1(13Z)/20:2n6/22:1(13Z)) is made up of one 13Z-docosenoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 13Z-docosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z-docosenoyl)-glycerolHMDB
1-Erucoyl-2-eicosadienoyl-3-erucoyl-glycerolHMDB
TAG(22:1/20:2/22:1)HMDB
TAG(22:1/20:2n6/22:1)HMDB
TAG(22:1/20:2W6/22:1)HMDB
TAG(64:4)HMDB
TG(22:1/20:2/22:1)HMDB
TG(22:1/20:2n6/22:1)HMDB
TG(22:1/20:2W6/22:1)HMDB
TG(64:4)HMDB
Tracylglycerol(22:1/20:2/22:1)HMDB
Tracylglycerol(22:1/20:2n6/22:1)HMDB
Tracylglycerol(22:1/20:2W6/22:1)HMDB
Tracylglycerol(64:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1n9/20:2n6/22:1n9)HMDB
TG(22:1W9/20:2W6/22:1W9)HMDB
Tag(22:1(13Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
Tag(22:1n9/20:2n6/22:1n9)HMDB
Tag(22:1W9/20:2W6/22:1W9)HMDB
Triacylglycerol(22:1(13Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
Triacylglycerol(22:1/20:2/22:1)HMDB
Triacylglycerol(22:1n9/20:2n6/22:1n9)HMDB
Triacylglycerol(22:1W9/20:2W6/22:1W9)HMDB
Triacylglycerol(64:4)HMDB
TG(22:1(13Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
TG(22:1(13Z)/20:2n6/22:1(13Z))Lipid Annotator
Chemical FormulaC67H122O6
Average Molecular Weight1023.707
Monoisotopic Molecular Weight1022.924141648
IUPAC Name3-[(13Z)-docos-13-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name3-[(13Z)-docos-13-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H122O6/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/h18,21,25-30,64H,4-17,19-20,22-24,31-63H2,1-3H3/b21-18-,28-25-,29-26-,30-27-
InChI KeySBTXGGXUMTUWCV-FVCHKXIASA-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
logP24.59ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity319.37 m³·mol⁻¹ChemAxon
Polarizability137.02 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, Positivesplash10-0006-9000000000-37e226f5e7dde817cf7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-37e226f5e7dde817cf7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01br-7000009900-fc1998225bc6590d5d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ri-2009000300-2262e338ecda86149811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0019000100-20b7b15b5ef11e3ca9a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2039000000-d0d4dd3e526a51c75d9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-6009004200-4dd01ec551282034f259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0009001000-4d7faa150e788ef13bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1009000000-623afe747acacb77998aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-935780ef85e22303c13aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-935780ef85e22303c13aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-935780ef85e22303c13aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9211002230-57e604ee0ff42e77d2d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6191001030-316427704b040ea27410View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1395000100-9891b2d9979c691d8dd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-d3471f5f126283ef3dccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-d3471f5f126283ef3dccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00i8-9009009900-5d6e018d0cc25265bc45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5920f8fa4a443c74b0feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5920f8fa4a443c74b0feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01br-7011009900-c9fd96970fd72c3e3e27View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051697
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 Compound131762409
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available