Showing metabocard for TG(8:0/i-20:0/i-13:0) (BMDB0074548)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:38:09 UTC
Update Date2020-04-22 17:03:13 UTC
BMDB IDBMDB0074548
Secondary Accession Numbers
  • BMDB74548
Metabolite Identification
Common NameTG(8:0/i-20:0/i-13:0)
DescriptionTG(8:0/i-20:0/i-13:0) 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(8:0/i-20:0/i-13:0) is made up of one octanoyl(R1), one 18-methylnonadecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-isoeicosanoyl-3-isotridecanoyl-glycerolSMPDB, HMDB
TG(8:0/i-20:0/i-13:0)SMPDB
TG(41:0)SMPDB, HMDB
Tag(8:0/i-20:0/i-13:0)SMPDB, HMDB
Tag(41:0)SMPDB, HMDB
Triacylglycerol(8:0/i-20:0/i-13:0)SMPDB, HMDB
Triacylglycerol(41:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(8:0/i-20:0/i-13:0)Lipid Annotator, HMDB
1-octanoyl-2-isoeicosanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(41:0)Lipid Annotator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 18-methylnonadecanoate
Traditional Name(2S)-1-[(11-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C44H84O6/c1-6-7-8-22-29-34-42(45)48-37-41(38-49-43(46)35-30-25-21-17-19-24-28-33-40(4)5)50-44(47)36-31-26-20-16-14-12-10-9-11-13-15-18-23-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m0/s1
InChI KeyAWMIMDXPZZRAQG-RWYGWLOXSA-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
logP9.87ALOGPS
logP15.5ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity208.98 m³·mol⁻¹ChemAxon
Polarizability93.85 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-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000900-64b3b811c7fc9955909eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-e6897a9b687f0c90fc34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0319990700-78cb3ef61bca39c006ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-5242111900-00be897d39ab72e89918View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9241012000-bfa5f1454b1f996b0915View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9432000000-024c3526d4ced36fd7d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0645240900-8f818781fbe718c4fd16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01pc-0759010000-c34bf74ed348e77752bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-1944010000-c0bb395040c5e81b0c49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-8e166db45d26b6edb44fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4i-0090990900-cb5e96fd2218c7f5139cView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071171
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043172
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777978
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available