Showing metabocard for TG(18:0/16:0/20:3(5Z,8Z,11Z)) (BMDB0099241)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:16:41 UTC
Update Date2020-04-22 19:15:51 UTC
BMDB IDBMDB0099241
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/16:0/20:3(5Z,8Z,11Z))
DescriptionTG(18:0/16:0/20:3(5Z,8Z,11Z)) 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(18:0/16:0/20:3(5Z,8Z,11Z)) is made up of one octadecanoyl(R1), one hexadecanoyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-hexadecanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
1-Stearoyl-2-palmitoyl-3-meadoyl-glycerolHMDB
TAG(18:0/16:0/20:3)HMDB
TAG(54:3)HMDB
TG(18:0/16:0/20:3)HMDB
TG(54:3)HMDB
Tracylglycerol(18:0/16:0/20:3)HMDB
Tracylglycerol(54:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/16:0/20:3(5Z,8Z,11Z))Lipid Annotator
Chemical FormulaC57H104O6
Average Molecular Weight885.453
Monoisotopic Molecular Weight884.783291069
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25,27,30,33,38,41,54H,4-24,26,28-29,31-32,34-37,39-40,42-53H2,1-3H3/b27-25-,33-30-,41-38-/t54-/m0/s1
InChI KeyMIAZWSJURHHRMR-GEHCCJHRSA-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
logP10.89ALOGPS
logP20.51ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.25 m³·mol⁻¹ChemAxon
Polarizability118.09 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-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-7ebc474373ce1c8c3388View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0000049030-972b5e1f1c4680657ca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0apr-0092001010-a2b1098d91a8934b4258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-0093000000-2dcfb8b68828ac7fa6cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2092000000-fafc6d4855273a642c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000009-b51e216d371e6bc4a198View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbi-0020049030-66f176057f2c2020ba9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2160024290-4e07149f32bd31630415View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9661000320-c2fce54bad40adecced3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2493000100-05cff27b84f860195f8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-c3421f8aa464f3fa874bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0djo-0004009040-c098277db441c6e09061View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0093053050-c4d026a856d1a802c80dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0095000000-c38188f01064d0912653View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2097000000-bbbdb9bdf5ad8e8078ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000009-097b30c1482aeffb7a6dView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044731
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 Compound131755770
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available