Showing metabocard for TG(16:0/16:0/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0098591)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:43:11 UTC
Update Date2020-04-22 19:11:44 UTC
BMDB IDBMDB0098591
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:0/16:0/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(16:0/16:0/22:5(4Z,7Z,10Z,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(16:0/16:0/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one hexadecanoyl(R1), one hexadecanoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(54:5)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(16:0/16:0/22:5)Lipid Annotator, HMDB
TAG(16:0/16:0/22:5)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(54:5)Lipid Annotator, HMDB
TG(16:0/16:0/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Tracylglycerol(16:0/16:0/22:5)Lipid Annotator, HMDB
1-palmitoyl-2-palmitoyl-3-osbondoyl-glycerolLipid Annotator, HMDB
1-hexadecanoyl-2-hexadecanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolLipid Annotator, HMDB
TAG(54:5)Lipid Annotator, HMDB
(2S)-2,3-Bis(hexadecanoyloxy)propyl (4Z,7Z,10E,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC57H100O6
Average Molecular Weight881.421
Monoisotopic Molecular Weight880.75199094
IUPAC Name(2S)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,13Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]C(CCCCC)=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,33,35,41,44,54H,4-15,17-18,20-24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b19-16-,26-25-,29-28+,35-33-,44-41-/t54-/m0/s1
InChI KeyYGANYFGQLLNHPX-IMJOLEMVSA-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
logP19.78ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity274.48 m³·mol⁻¹ChemAxon
Polarizability115.05 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, Positivesplash10-03gr-0086039060-9a770791803dcdf473d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0095013220-f8e35b1bbeb7e6c72471View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0394003520-c9a603f64997dc41182cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vr-0098003020-7b6594c540c3ae6b7a6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvr-0097001000-a0fe3a47b3d878faee2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2095000000-4fd6b0b3d8598c1798d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1b2b1dfad3b8fbc5fac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q0-0099009090-5597a0fb10467b056543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0063023090-525a5917184bcc4980fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0096013030-48cba5b4762da5599babView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-1093002000-96abd98ff8ff230cca31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2210002190-bdce2df64d48e84b1004View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-8270011970-a59551b4dc27be15ac06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5391003440-919fcdc5824ae933fa17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-b4dbb72e481480e64ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uir-0011099070-f8083303441d00ead889View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000000009-598f2b31b774a5935ca4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043905
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB100645
KNApSAcK IDNot Available
Chemspider ID74854317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available