Showing metabocard for TG(16:0/20:0/a-25:0)[rac] (BMDB0086172)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:11:39 UTC
Update Date2020-04-22 18:16:59 UTC
BMDB IDBMDB0086172
Secondary Accession Numbers
  • BMDB86172
Metabolite Identification
Common NameTG(16:0/20:0/a-25:0)[rac]
DescriptionTG(16:0/20:0/a-25:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(16:0/20:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-hexadecanoyl-2-eicosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TAG(61:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(16:0/20:0/a-25:0)[rac]Lipid Annotator
TAG(16:0/20:0/a-25:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
1-palmitoyl-2-arachidonyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(16:0/20:0/a-25:0)Lipid Annotator, HMDB
TG(16:0/20:0/a-25:0)Lipid Annotator, HMDB
TG(61:0)Lipid Annotator, HMDB
Tracylglycerol(61:0)Lipid Annotator, HMDB
(2S)-3-(Hexadecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC64H124O6
Average Molecular Weight989.69
Monoisotopic Molecular Weight988.939791713
IUPAC Name(2S)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoate
Traditional Name(2S)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-21-24-29-33-37-41-45-49-53-57-64(67)70-61(58-68-62(65)55-51-47-43-39-35-30-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-28-26-23-22-25-27-31-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m0/s1
InChI KeyMPCUCJQYICBIIR-FPQJXDIVSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.61ALOGPS
logP24.55ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count62ChemAxon
Refractivity301.05 m³·mol⁻¹ChemAxon
Polarizability136.68 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, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6145cab8eb72e01259d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7r-0000009403-a496690281e1e6326d12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-1c5b8b5aad9640d6b8a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001a-0009009909-62c828a048eb3ea9ab26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-bb09c3235d8e73e7fbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7r-0010009403-d0424b3af3ce7e8747d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0035003209-36df7c2dc1fd2a0d3296View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0069101101-6621a7570ae463a7e5a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bti-2079100000-981fd28ef0a1f345409bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4140002119-18cd7fe212fb338bd35dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-9141000032-26fc99e1a60491d3aebeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-6596200010-f567a2249950e3b43c4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-3f716386161a547a0a4aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104790
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076613
KNApSAcK IDNot Available
Chemspider ID74868716
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812921
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available