Showing metabocard for TG(i-20:0/18:0/i-15:0) (BMDB0067116)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:10:39 UTC
Update Date2020-04-22 16:16:08 UTC
BMDB IDBMDB0067116
Secondary Accession Numbers
  • BMDB67116
Metabolite Identification
Common NameTG(i-20:0/18:0/i-15:0)
DescriptionTG(i-20:0/18:0/i-15:0) 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-20:0/18:0/i-15:0) is made up of one 18-methylnonadecanoyl(R1), one octadecanoyl(R2), and one 13-methyltetradecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-octadecanoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
TAG(i-20:0/18:0/i-15:0)Lipid Annotator, HMDB
TG(i-20:0/18:0/i-15:0)Lipid Annotator
TriacylglycerolLipid Annotator, HMDB
1-isoeicosanoyl-2-stearoyl-3-isopentadecanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(53:0)Lipid Annotator, HMDB
TAG(53:0)Lipid Annotator, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/18:0/i-15:0)Lipid Annotator, HMDB
Chemical FormulaC56H108O6
Average Molecular Weight877.474
Monoisotopic Molecular Weight876.814591198
IUPAC Name(2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2S)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H108O6/c1-6-7-8-9-10-11-12-13-14-19-22-27-33-38-43-48-56(59)62-53(50-61-55(58)47-42-37-32-28-23-25-30-35-40-45-52(4)5)49-60-54(57)46-41-36-31-26-21-18-16-15-17-20-24-29-34-39-44-51(2)3/h51-53H,6-50H2,1-5H3/t53-/m0/s1
InChI KeyATYMCBNRIANUON-DTSDQNDWSA-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
logP20.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity264.19 m³·mol⁻¹ChemAxon
Polarizability119.43 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, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mx-0000094030-c105bd36511918ec9d92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0092010010-25d5150dfc32080395feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0094000000-5074f4d3c41749310205View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-2092000000-c4e0cd58492f7c3c10aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0054042090-529c0259e5492af42315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0079010000-7b0b552e514cd7792289View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu3-2097010000-f3a92bace063038fc369View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5360021190-123cc8e348fab934f95bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9560011320-572a493b60414fc162c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-7395001000-ed6abcea7fd98e474c23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0176-0020094030-c16878c4aaccd94749edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007k-0040090040-e2b1a0baa1a147f1cf0cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0063734
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035771
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771383
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available