Showing metabocard for TG(i-16:0/i-24:0/20:0) (BMDB0086502)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:33:35 UTC
Update Date2020-04-22 18:19:04 UTC
BMDB IDBMDB0086502
Secondary Accession Numbers
  • BMDB86502
Metabolite Identification
Common NameTG(i-16:0/i-24:0/20:0)
DescriptionTG(i-16:0/i-24:0/20:0) 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(i-16:0/i-24:0/20:0) is made up of one 14-methylpentadecanoyl(R1), one 22-methyltricosanoyl(R2), and one eicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isohexadecanoyl-2-isotetracosanoyl-3-eicosanoyl-glycerolLipid Annotator, HMDB
TAG(i-16:0/i-24:0/20:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(60:0)Lipid Annotator, HMDB
Tracylglycerol(60:0)Lipid Annotator, HMDB
TG(60:0)Lipid Annotator, HMDB
TG(i-16:0/i-24:0/20:0)Lipid Annotator
Tracylglycerol(i-16:0/i-24:0/20:0)Lipid Annotator, HMDB
1-isohexadecanoyl-2-isotetracosanoyl-3-arachidonyl-glycerolLipid Annotator, HMDB
(2R)-1-(Icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC63H122O6
Average Molecular Weight975.663
Monoisotopic Molecular Weight974.924141648
IUPAC Name(2R)-1-(icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 22-methyltricosanoate
Traditional Name(2R)-1-(icosanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-17-21-24-27-33-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-34-30-29-32-37-42-47-52-59(4)5)69-63(66)55-50-45-40-35-28-25-22-19-16-15-18-20-23-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m1/s1
InChI KeySYNSPXJEBWTZOB-AKAJXFOGSA-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
logP10.45ALOGPS
logP23.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity296.4 m³·mol⁻¹ChemAxon
Polarizability134.36 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, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-f914314c4f99d5990e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0eor-0000009403-502b6cdc26f8711452f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-57face8254241680beceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d2ce2f663fce4243eff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-0040009004-c31e207a1ced8bfa941fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0034005109-fc1447959cdf649d534bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0039001000-d28b09cf64f039be5d84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2049001000-9499fefad90066e20897View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-992721c5c75cf5ec61e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0eor-0010009403-789e2349d9c39d86dfc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-6224003119-ca611de0587e8eaa86f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9213001011-86fceeb00b8a5aa08436View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9638200000-aff69d86b363bc6e388aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105120
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076943
KNApSAcK IDNot Available
Chemspider ID74869044
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813251
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available