Showing metabocard for TG(22:0/a-15:0/10:0)[rac] (BMDB0071213)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 22:12:28 UTC
Update Date2020-04-22 16:42:07 UTC
BMDB IDBMDB0071213
Secondary Accession Numbers
  • BMDB71213
Metabolite Identification
Common NameTG(22:0/a-15:0/10:0)[rac]
DescriptionTG(22:0/a-15:0/10:0) 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(22:0/a-15:0/10:0) is made up of one docosanoyl(R1), one 12-methyltetradecanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-behenoyl-2-anteisopentadecanoyl-3-decanoyl-glycerolSMPDB, HMDB
TG(22:0/a-15:0/10:0)SMPDB, HMDB
TG(47:0)SMPDB, HMDB
Tag(22:0/a-15:0/10:0)SMPDB, HMDB
Tag(47:0)SMPDB, HMDB
Triacylglycerol(22:0/a-15:0/10:0)SMPDB, HMDB
Triacylglycerol(47:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-docosanoyl-2-anteisopentadecanoyl-3-animal fats-glycerolLipid Annotator, HMDB
1-behenoyl-2-anteisopentadecanoyl-3-decanoic acid-glycerolLipid Annotator, HMDB
Tracylglycerol(22:0/a-15:0/10:0)Lipid Annotator, HMDB
TG(22:0/a-15:0/10:0)[rac]Lipid Annotator
Tracylglycerol(47:0)Lipid Annotator, HMDB
Chemical FormulaC50H96O6
Average Molecular Weight793.312
Monoisotopic Molecular Weight792.720690811
IUPAC Name(2R)-3-(decanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl docosanoate
Traditional Name(2R)-3-(decanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C50H96O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-30-34-38-42-49(52)55-45-47(44-54-48(51)41-37-33-28-13-11-9-6-2)56-50(53)43-39-35-31-27-26-29-32-36-40-46(4)7-3/h46-47H,5-45H2,1-4H3/t46?,47-/m1/s1
InChI KeyMVTXOAMUNAEAKO-PRCKHXDNSA-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
logP10.51ALOGPS
logP18.32ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity236.64 m³·mol⁻¹ChemAxon
Polarizability106.79 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, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0000999610-e681022a423b5ccdc7e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0111999610-cddaa8049b900f4bdadaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2230011900-07a776adaf9c1b5c7e8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9330002300-3a6087ea34d38342559dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aec-5695000000-7dd6dfe26c2c8e95cee7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-0009099900-09b5d14a2c9a678e9033View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0323122900-3c4219ec828840134493View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-0393000000-619423af32e3dc3e89b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-1965000000-56a39640a2751c438952View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067836
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039847
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131775249
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available