Showing metabocard for TG(i-12:0/i-15:0/a-21:0)[rac] (BMDB0076873)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 05:04:28 UTC
Update Date2020-04-22 17:18:13 UTC
BMDB IDBMDB0076873
Secondary Accession Numbers
  • BMDB76873
Metabolite Identification
Common NameTG(i-12:0/i-15:0/a-21:0)[rac]
DescriptionTG(i-12:0/i-15:0/a-21:0)[rac], also known as triacylglycerol or TG(48:0), 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. Based on a literature review a significant number of articles have been published on TG(i-12:0/i-15:0/a-21:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isododecanoyl-2-isopentadecanoyl-3-anteisoheneicosanoyl-glycerolHMDB
TriacylglycerolHMDB
TG(48:0)HMDB
TriglycerideHMDB
Tracylglycerol(48:0)HMDB
TG(I-12:0/i-15:0/a-21:0)HMDB
TAG(i-12:0/i-15:0/a-21:0)HMDB
Tracylglycerol(i-12:0/i-15:0/a-21:0)HMDB
TAG(48:0)HMDB
(2R)-2-[(13-Methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoic acidHMDB
TG(i-12:0/i-15:0/a-21:0)[rac]Lipid Annotator
Chemical FormulaC51H98O6
Average Molecular Weight807.339
Monoisotopic Molecular Weight806.736340876
IUPAC Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate
Traditional Name(2R)-2-[(13-methyltetradecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propyl 18-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C51H98O6/c1-7-47(6)39-33-27-20-16-12-10-8-9-11-13-17-21-28-34-40-49(52)55-43-48(44-56-50(53)41-35-29-24-23-26-32-38-46(4)5)57-51(54)42-36-30-22-18-14-15-19-25-31-37-45(2)3/h45-48H,7-44H2,1-6H3/t47?,48-/m1/s1
InChI KeySFFPYCGMZYRZIK-YZMWRMHMSA-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
logP10.19ALOGPS
logP18.45ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity241.13 m³·mol⁻¹ChemAxon
Polarizability108.27 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, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-2dcd9d1c90fb060e2d76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-0000999070-f210316f9880728953a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000000090-feacb9716f0cce2e39b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0333231090-a941b5de039ee9034cf4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0194000000-d217d4299d14ca958dfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05xv-1598010000-a6166fa1bfcf09c9ce54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5231123190-7d3aedf59e9bd974314fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9320003100-eaffc40b6f523494ed96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9163001000-2b0189ed9df6df66de97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-497b97a123d4ddbee56bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dw0-0090990090-fde2ccdbdd7ecade2631View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-c9b5cf0ac5a5011ec584View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-0111999070-2dd9b18fb25458e7d9d0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0095482
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB067268
KNApSAcK IDNot Available
Chemspider ID74859466
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131803657
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available