Showing metabocard for TG(22:1(13Z)/22:0/20:2n6) (BMDB0105313)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:44:54 UTC
Update Date2020-04-22 19:54:18 UTC
BMDB IDBMDB0105313
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/22:0/20:2n6)
DescriptionTG(22:1(13Z)/22:0/20:2n6) 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(22:1(13Z)/22:0/20:2n6) is made up of one 13Z-docosenoyl(R1), one docosanoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-docosanoyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Erucoyl-2-behenoyl-3-eicosadienoyl-glycerolHMDB
TAG(22:1/22:0/20:2)HMDB
TAG(22:1/22:0/20:2n6)HMDB
TAG(22:1/22:0/20:2W6)HMDB
TAG(64:3)HMDB
TG(22:1/22:0/20:2)HMDB
TG(22:1/22:0/20:2n6)HMDB
TG(22:1/22:0/20:2W6)HMDB
TG(64:3)HMDB
Tracylglycerol(22:1/22:0/20:2)HMDB
Tracylglycerol(22:1/22:0/20:2n6)HMDB
Tracylglycerol(22:1/22:0/20:2W6)HMDB
Tracylglycerol(64:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1n9/22:0/20:2n6)HMDB
TG(22:1W9/22:0/20:2W6)HMDB
Tag(22:1(13Z)/22:0/20:2(11Z,14Z))HMDB
Tag(22:1n9/22:0/20:2n6)HMDB
Tag(22:1W9/22:0/20:2W6)HMDB
Triacylglycerol(22:1(13Z)/22:0/20:2(11Z,14Z))HMDB
Triacylglycerol(22:1/22:0/20:2)HMDB
Triacylglycerol(22:1n9/22:0/20:2n6)HMDB
Triacylglycerol(22:1W9/22:0/20:2W6)HMDB
Triacylglycerol(64:3)HMDB
TG(22:1(13Z)/22:0/20:2(11Z,14Z))HMDB
TG(22:1(13Z)/22:0/20:2n6)Lipid Annotator
Chemical FormulaC67H124O6
Average Molecular Weight1025.723
Monoisotopic Molecular Weight1024.939791713
IUPAC Name(2S)-2-(docosanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2S)-2-(docosanoyloxy)-3-[(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)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,30,64H,4-17,19-20,22-24,26,29,31-63H2,1-3H3/b21-18-,28-25-,30-27-/t64-/m1/s1
InChI KeyGQSYTRCRJMMHCT-JWYMWVRASA-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 Descriptors
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
Polarizability138.84 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, Positivesplash10-00kr-3000009400-7b30b7e256e04fcab158View 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, Positivesplash10-00l6-4004009000-a1b3347a4a99a3401cc4View 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, Positivesplash10-00kr-3001009400-a520920ef0e5261a3d8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9301003130-d6853cb8bce223aef736View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9015002150-e1f2db8af02e2dce9a43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-1309000010-f2f6671a78a9071397bbView 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, Negativesplash10-0079-5009002200-f6749f56b2436b0d53c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-d4738df1bd79a68431faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-1009000000-eb58bd6560a807817b5dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051497
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 Compound9546120
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available