Showing metabocard for TG(i-20:0/13:0/8:0) (BMDB0067446)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 19:19:51 UTC
Update Date2020-04-22 16:18:14 UTC
BMDB IDBMDB0067446
Secondary Accession Numbers
  • BMDB67446
Metabolite Identification
Common NameTG(i-20:0/13:0/8:0)
DescriptionTG(i-20:0/13:0/8:0) 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-20:0/13:0/8:0) is made up of one 18-methylnonadecanoyl(R1), one tridecanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-tridecyloyl-3-capryloyl-glycerolSMPDB, HMDB
TG(i-20:0/13:0/8:0)SMPDB
TG(41:0)SMPDB, HMDB
Tag(i-20:0/13:0/8:0)SMPDB, HMDB
Tag(41:0)SMPDB, HMDB
Triacylglycerol(i-20:0/13:0/8:0)SMPDB, HMDB
Triacylglycerol(41:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-animal fats-3-capryloyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-20:0/13:0/8:0)Lipid Annotator, HMDB
1-isoeicosanoyl-2-tridecyloyl-3-octanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(41:0)Lipid Annotator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2R)-3-(octanoyloxy)-2-(tridecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2R)-3-(octanoyloxy)-2-(tridecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H84O6/c1-5-7-9-11-12-13-21-25-29-33-37-44(47)50-41(38-48-42(45)35-31-26-10-8-6-2)39-49-43(46)36-32-28-24-22-19-17-15-14-16-18-20-23-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m1/s1
InChI KeyDWRGGPYRFCXZFH-VQJSHJPSSA-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
logP10.14ALOGPS
logP15.65ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity209.03 m³·mol⁻¹ChemAxon
Polarizability94.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-0964110200-78c97165853ee4002ab2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1955000000-0d3d1c1c6850f0ba908fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-5953000000-7e14c9c3f978fd9760b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0646250900-c7be681c424ac2182787View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0985010000-819575467813b86a1633View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-1954010000-9aaafda8af5faa8d6582View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000900-4b1418c1e9d97e430859View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-0009990700-e083b0a726255ea633e8View in MoNA
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, Positivesplash10-014i-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, Positivesplash10-0gi0-0004090400-2c0bcd9186ea916e94a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5511111900-8c269946f6ae4299e570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bb-9610112100-0e925ae390ddd9f7de49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9643000000-afb02638b964cf4ccd3eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0064065
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB036099
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131771701
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available