Showing metabocard for TG(i-12:0/21:0/8:0) (BMDB0077547)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:48:05 UTC
Update Date2020-04-22 17:22:29 UTC
BMDB IDBMDB0077547
Secondary Accession Numbers
  • BMDB77547
Metabolite Identification
Common NameTG(i-12:0/21:0/8:0)
DescriptionTG(i-12:0/21:0/8:0) 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-12:0/21:0/8:0) is made up of one 10-methylundecanoyl(R1), one heneicosanoyl(R2), and one octanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isododecanoyl-2-heneicosyloyl-3-capryloyl-glycerolLipid Annotator, HMDB
TAG(i-12:0/21:0/8:0)Lipid Annotator, HMDB
1-isododecanoyl-2-heneicosyloyl-3-octanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(i-12:0/21:0/8:0)Lipid Annotator, HMDB
TAG(41:0)Lipid Annotator, HMDB
TG(i-12:0/21:0/8:0)Lipid Annotator
Tracylglycerol(41:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(41:0)Lipid Annotator, HMDB
(2R)-1-[(10-Methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl henicosanoic acidGenerator, HMDB
Chemical FormulaC44H84O6
Average Molecular Weight709.15
Monoisotopic Molecular Weight708.626790425
IUPAC Name(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl henicosanoate
Traditional Name(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C44H84O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-29-33-37-44(47)50-41(38-48-42(45)35-31-26-10-8-6-2)39-49-43(46)36-32-28-25-24-27-30-34-40(3)4/h40-41H,5-39H2,1-4H3/t41-/m1/s1
InChI KeyDAQFDSOUMZLFEE-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
logP10.17ALOGPS
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
Polarizability94.28 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, 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, Positivesplash10-0api-0004090300-fc32b2d4d686e22575b2View 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, Positivesplash10-0bn0-0099090900-d9a4fa20666692c32812View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5106021900-fa9bb1e18754fc17ac3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9115032100-69e8b75f58901dc2c8e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9524000000-457f826ef207503eb925View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0906040700-6a6ff1058667be6846fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufu-0729010000-b52b342c8d1dcbee8d5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-1914000000-03de82addbd9895a2195View 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, Positivesplash10-0api-0105090300-58d5c9acf18a985500ccView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0096157
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067943
KNApSAcK IDNot Available
Chemspider ID74860140
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131804329
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available