Showing metabocard for TG(15:0/24:0/20:3(5Z,8Z,11Z)) (BMDB0097961)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:50:29 UTC
Update Date2020-04-22 19:07:45 UTC
BMDB IDBMDB0097961
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/24:0/20:3(5Z,8Z,11Z))
DescriptionTG(15:0/24:0/20:3(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(15:0/24:0/20:3(5Z,8Z,11Z)) is made up of one pentadecanoyl(R1), one tetracosanoyl(R2), and one 5Z,8Z,11Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-lignoceroyl-3-meadoyl-glycerolHMDB
1-Pentadecanoyl-2-tetracosanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-glycerolHMDB
TAG(15:0/24:0/20:3)HMDB
TAG(59:3)HMDB
TG(15:0/24:0/20:3)HMDB
TG(59:3)HMDB
Tracylglycerol(15:0/24:0/20:3)HMDB
Tracylglycerol(59:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/24:0/20:3(5Z,8Z,11Z))Lipid Annotator
Chemical FormulaC62H114O6
Average Molecular Weight955.588
Monoisotopic Molecular Weight954.861541391
IUPAC Name(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate
Traditional Name(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h26,28,35,37,43,46,59H,4-25,27,29-34,36,38-42,44-45,47-58H2,1-3H3/b28-26-,37-35-,46-43-/t59-/m0/s1
InChI KeySEFPBAXGKZQMOJ-BYTGDGSWSA-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
logP22.73ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity295.25 m³·mol⁻¹ChemAxon
Polarizability129.09 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, Negativesplash10-0kgc-0095011001-0c78acc1084b23328378View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-0095000000-4c56527199f279d2ea99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4198000000-e2d6e10c05a21e89b544View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0067328209-435d51c560f85fc435f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0039000000-99dccfc437258140e966View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2049000000-e7ec282a010719d85083View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-6d80b8a5b9bd60fe0ccfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-6d80b8a5b9bd60fe0ccfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gb-0000099907-8d6d0e2c6ff26cca4731View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-4115013219-18ba586050f3c1e9fd71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9008000041-2715719eb35bbbdbf621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1339101010-cca6f15633282c755adbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-f52a5a363699089b9391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-f52a5a363699089b9391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000009-f52a5a363699089b9391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-cd53a0c273e76d7da2bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-cd53a0c273e76d7da2bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06rj-0031099907-c79b997980d4f4fb467eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000009-ef57a6d32986d3c55989View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000009-ef57a6d32986d3c55989View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xu-0009090909-5105c186b2bb27825c4fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043145
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 Compound131754273
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available