Showing metabocard for TG(22:2(13Z,16Z)/15:0/22:2(13Z,16Z)) (BMDB0108042)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:13:32 UTC
Update Date2020-04-22 20:11:40 UTC
BMDB IDBMDB0108042
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/15:0/22:2(13Z,16Z))
DescriptionTG(22:2(13Z,16Z)/15:0/22:2(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)/15:0/22:2(13Z,16Z)) is made up of one 13Z,16Z-docosadienoyl(R1), one pentadecanoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TG(22:2/15:0/22:2)HMDB
TriacylglycerolHMDB
Tracylglycerol(59:4)HMDB
TG(59:4)HMDB
1-Docosadienoyl-2-pentadecanoyl-3-docosadienoyl-glycerolHMDB
TAG(59:4)HMDB
TriglycerideHMDB
TAG(22:2/15:0/22:2)HMDB
1-(13Z,16Z-Docosadienoyl)-2-pentadecanoyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
Tracylglycerol(22:2/15:0/22:2)HMDB
TG(22:2(13Z,16Z)/15:0/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC62H112O6
Average Molecular Weight953.5491
Monoisotopic Molecular Weight952.845891316
IUPAC Name3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(pentadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,59H,4-15,18,21-24,29-58H2,1-3H3/b19-16-,20-17-,27-25-,28-26-
InChI KeyFKSUVIHFYQTHLE-YBQWMRSQSA-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
logP10.8ALOGPS
logP22.37ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity296.37 m³·mol⁻¹ChemAxon
Polarizability126.86 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, Positivesplash10-00di-0000000009-b8eee12751558e517d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-b8eee12751558e517d20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0jor-0000009907-7e68560324fa20b8183cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-d153cf456e0516217637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-d153cf456e0516217637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmo-0009009909-3850e7313ac759a390a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-11r0-9621004476-f51e5a2483c0cab1207aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056u-5130101390-1ddef37a0d4a85fc5ba4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-4268100900-6f1a33052738646074f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-a112f6375aa859586062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-a112f6375aa859586062View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0011009907-dfe00dd04741c0cdc4d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uy0-0078017309-cfbc097de9f26250dfedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0098002000-552ac517b39118fa728dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0699-3049000000-d63e4efe622e61e8a3dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-2dd285dbea915ea4a600View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054351
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 Compound131764948
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available