Showing metabocard for TG(16:0/i-20:0/i-16:0) (BMDB0086108)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:07:23 UTC
Update Date2020-04-22 18:16:35 UTC
BMDB IDBMDB0086108
Secondary Accession Numbers
  • BMDB86108
Metabolite Identification
Common NameTG(16:0/i-20:0/i-16:0)
DescriptionTG(16:0/i-20:0/i-16:0) 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(16:0/i-20:0/i-16:0) is made up of one hexadecanoyl(R1), one 18-methylnonadecanoyl(R2), and one 14-methylpentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-hexadecanoyl-2-isoeicosanoyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
TG(16:0/i-20:0/i-16:0)Lipid Annotator
TG(52:0)Lipid Annotator, HMDB
TAG(16:0/i-20:0/i-16:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(16:0/i-20:0/i-16:0)Lipid Annotator, HMDB
TAG(52:0)Lipid Annotator, HMDB
1-palmitoyl-2-isoeicosanoyl-3-isohexadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(52:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
(2S)-1-(Hexadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 18-methylnonadecanoic acidGenerator, HMDB
Chemical FormulaC55H106O6
Average Molecular Weight863.447
Monoisotopic Molecular Weight862.798941133
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C55H106O6/c1-6-7-8-9-10-11-12-15-19-25-30-35-40-45-53(56)59-48-52(49-60-54(57)46-41-36-31-26-22-21-24-29-34-39-44-51(4)5)61-55(58)47-42-37-32-27-20-17-14-13-16-18-23-28-33-38-43-50(2)3/h50-52H,6-49H2,1-5H3/t52-/m0/s1
InChI KeyKTQAOKJTDXKKFL-MPLRIKRWSA-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
logP10.43ALOGPS
logP20.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity259.59 m³·mol⁻¹ChemAxon
Polarizability117.21 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, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0000099070-22510061e2c3e768c26fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0900-0090099090-eaea640057fb9023cc0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0062043090-44936618ee3391081eeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0095011000-ee885d9732b2f1366bbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1093010000-c14bffc9f054f6beff41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-8260021290-81d6d415e15bf49770e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9140000310-0ab1012f5a7bc4117163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9585000000-58d8b269a410e88a023fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e368621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-166r-0030099070-ac870b3a067cb1503f88View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0104726
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076549
KNApSAcK IDNot Available
Chemspider ID74868653
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131812857
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available