Showing metabocard for TG(22:2(13Z,16Z)/14:1(9Z)/22:2(13Z,16Z)) (BMDB0108102)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:18:22 UTC
Update Date2020-04-22 20:12:03 UTC
BMDB IDBMDB0108102
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/14:1(9Z)/22:2(13Z,16Z))
DescriptionTG(22:2(13Z,16Z)/14:1(9Z)/22:2(13Z,16Z)) 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(22:2(13Z,16Z)/14:1(9Z)/22:2(13Z,16Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one 9Z-tetradecenoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(58:5)HMDB
TAG(22:2/14:1/22:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TAG(58:5)HMDB
Tracylglycerol(22:2/14:1/22:2)HMDB
1-Docosadienoyl-2-myristoleoyl-3-docosadienoyl-glycerolHMDB
TG(22:2/14:1/22:2)HMDB
1-(13Z,16Z-Docosadienoyl)-2-(9Z-tetradecenoyl)-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
Tracylglycerol(58:5)HMDB
TG(22:2(13Z,16Z)/14:1(9Z)/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC61H108O6
Average Molecular Weight937.5066
Monoisotopic Molecular Weight936.814591188
IUPAC Name3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,58H,4-14,21-23,28-57H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-
InChI KeyIDCKAPBJDPVTFY-RWBIAYFFSA-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
logP10.85ALOGPS
logP21.56ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity292.88 m³·mol⁻¹ChemAxon
Polarizability123.53 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, Positivesplash10-0udi-0000000009-922b7c8e6c66c9e71edeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-922b7c8e6c66c9e71edeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2i-0000009907-3c5595e9a80d60efab52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9422003577-671661baca3965ca3f4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6251002590-abdd6eee22afb1d4f178View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3568002900-7cc681a48175ee2ea928View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-c517364b681f0af12a9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-c517364b681f0af12a9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2i-0011009907-63a0d8fc997efdd9d21fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-5b74f06e96b5923b473bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0068054309-ed7613c43b905d2b88a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-0069021000-5f2269c6b83a0463dd13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdr-3049000000-f81d3c71322b4e0f4b02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-236ab04134ebe519b4f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-236ab04134ebe519b4f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-0009009909-13f40d233d985b8cd8e3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054411
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 Compound131765003
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available