ContaminantDB: GLYCEROL TRIBUTYRATE

16 Nov.,2022

 

what is tributyrin

Record InformationVersion1.0Creation Date2016-05-19 02:07:18 UTCUpdate Date2016-11-09 01:09:37 UTCAccession NumberCHEM005860IdentificationCommon NameGLYCEROL TRIBUTYRATEClassSmall MoleculeDescriptionA triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid.Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant Type

Not Available

Chemical StructureSynonymsValueSource1,2,3-Propanetriol, tributyrateChEBI1,2,3-Propanetriyl tributanoateChEBI1,2,3-TributanoylglycerolChEBI1,2,3-TributyrylglycerolChEBI2,3-Bis(butyryloxy)propyl butyrateChEBIButanoic acid, 1,2,3-propanetriyl esterChEBIButyrinChEBIButyryl triglycerideChEBIGlycerin tributyrateChEBIGlycerol tributyrateChEBIGlyceroltributyrinChEBIGlyceryl tributyrateChEBIPropane-1,2,3-triyl tributyrateChEBITri-N-butyrinChEBITributinChEBITributyryl glycerideChEBI1,2,3-Propanetriol, tributyric acidGenerator1,2,3-Propanetriyl tributanoic acidGenerator2,3-Bis(butyryloxy)propyl butyric acidGeneratorButanoate, 1,2,3-propanetriyl esterGeneratorGlycerin tributyric acidGeneratorGlycerol tributyric acidGeneratorGlyceryl tributyric acidGeneratorPropane-1,2,3-triyl tributyric acidGeneratorGlycerol tributanoic acidGeneratorTributyrylglycerolMeSHButyric acid triester with glycerinHMDBFEMA 2223HMDBKodaflexHMDBNSC 661583HMDBTri-butyrinHMDBTributyrinHMDBTributyrinineHMDBTributyrl glycerideHMDBTributyroinHMDBGlycerol tributanoateChEBIChemical FormulaC15H26O6Average Molecular Mass302.363 g/molMonoisotopic Mass302.173 g/molCAS Registry Number60-01-5IUPAC Name1,3-bis(butanoyloxy)propan-2-yl butanoateTraditional NametributyrinSMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCInChI IdentifierInChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3InChI KeyUYXTWWCETRIEDR-UHFFFAOYSA-NChemical TaxonomyDescription 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

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 compoundsExternal Descriptors
  • butyrate ester (CHEBI:35020

    )
  • triglyceride (CHEBI:35020

    )
  • Triacylglycerols (C13870

    )
  • a triacylglycerol (CPD-13014

    )
Biological PropertiesStatusDetected and Not QuantifiedOrigin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical PropertiesState

Not Available

Appearance

Not Available

Experimental PropertiesPropertyValueMelting Point

Not Available

Boiling Point

Not Available

Solubility

Not Available

Predicted PropertiesPropertyValueSourceWater Solubility0.32 g/LALOGPSlogP2.71ALOGPSlogP2.92ChemAxonlogS-3ALOGPSpKa (Strongest Basic)-6.6ChemAxonPhysiological Charge0ChemAxonHydrogen Acceptor Count3ChemAxonHydrogen Donor Count0ChemAxonPolar Surface Area78.9 ŲChemAxonRotatable Bond Count14ChemAxonRefractivity75.65 m³·mol⁻¹ChemAxonPolarizability32.97 ųChemAxonNumber of Rings0ChemAxonBioavailability1ChemAxonRule of FiveYesChemAxonGhose FilterYesChemAxonVeber's RuleYesChemAxonMDDR-like RuleYesChemAxonSpectraToxicity ProfileRoute of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

DrugBank IDDB12709

HMDB IDHMDB0031094

FooDB IDFDB003099

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc IDCPD-13014

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia LinkButyrin

Chemspider ID13849665

ChEBI ID35020

PubChem Compound ID6050

Kegg Compound IDC13870

YMDB ID

Not Available

ECMDB ID

Not Available

ReferencesSynthesis Reference

Not Available

MSDS

Not Available