Showing metabocard for TG(i-20:0/i-14:0/16:0) (BMDB0066372)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 18:57:14 UTC
Update Date2020-04-22 16:11:26 UTC
BMDB IDBMDB0066372
Secondary Accession Numbers
  • BMDB66372
Metabolite Identification
Common NameTG(i-20:0/i-14:0/16:0)
DescriptionTG(i-20:0/i-14:0/16:0) 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(i-20:0/i-14:0/16:0) is made up of one 18-methylnonadecanoyl(R1), one 12-methyltridecanoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-isotetradecanoyl-3-palmitoyl-glycerolSMPDB, HMDB
TG(i-20:0/i-14:0/16:0)SMPDB
TG(50:0)SMPDB, HMDB
Tag(i-20:0/i-14:0/16:0)SMPDB, HMDB
Tag(50:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-14:0/16:0)SMPDB, HMDB
Triacylglycerol(50:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-isotetradecanoyl-3-hexadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/i-14:0/16:0)Lipid Annotator, HMDB
Chemical FormulaC53H102O6
Average Molecular Weight835.393
Monoisotopic Molecular Weight834.767641004
IUPAC Name(2R)-3-(hexadecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate
Traditional Name(2R)-3-(hexadecanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-15-19-22-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-24-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-23-20-17-14-13-16-18-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1
InChI KeyFHTKXLSHTCJVDX-VCZQVZGSSA-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
logP10.37ALOGPS
logP19.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity250.39 m³·mol⁻¹ChemAxon
Polarizability113.04 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-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-1588421d9f01dd529931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0amr-0000094030-7051e3c4a394f5ad79deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0btl-0092001010-5ffdd214e9c1e2e4dbc0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0093000000-7f20dcaad285bc928205View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-2092000000-1f32ac9d1ab261a494e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6240021290-fef2d7fbfe82e46295d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9230001410-a671dad9d6937470a460View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-5592001000-5015b342f692957ef2f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000090-223de51541149b3b0ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0063032090-adfa355e907f1175bb51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0092010000-e5112ccae4c2835877b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1192000000-746b75b93b156b1e41b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000090-388332d7b7282853ecb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0amr-0020094030-3ebc45fde608cbcb1d78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-90be60e04864d07f44ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04jo-0009099090-fb509c2127f7df924883View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062987
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035028
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770662
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available