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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:08 UTC
Update Date2020-02-26 21:43:55 UTC
HMDB IDHMDB0029556
Secondary Accession Numbers
  • HMDB29556
Metabolite Identification
Common NameGlycerol tribenzoate
DescriptionGlycerol tribenzoate, also known as fema 3398 or mollit b, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound. Outside of the human body,.
Structure
Data?1582753435
Synonyms
ValueSource
Glycerol tribenzoic acidGenerator
1,2,3-Propanetriol, 1,2,3-tribenzoateHMDB
1,2,3-Propanetriol, tribenzoateHMDB
FEMA 3398HMDB
Glycerol, tribenzoateHMDB
Glyceryl tribenzoateHMDB
Mollit bHMDB
Plastic aHMDB
TribenzoinHMDB
Uniplex 260HMDB
1,3-Bis(benzoyloxy)propan-2-yl benzoic acidGenerator
Chemical FormulaC24H20O6
Average Molecular Weight404.412
Monoisotopic Molecular Weight404.125988372
IUPAC Name2,3-bis(benzoyloxy)propyl benzoate
Traditional Name2,3-bis(benzoyloxy)propyl benzoate
CAS Registry Number614-33-5
SMILES
O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
InChI KeyHIZCTWCPHWUPFU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Tricarboxylic acid or derivatives
  • Benzoyl
  • Glycerolipid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP4.11ALOGPS
logP5.65ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity109.98 m³·mol⁻¹ChemAxon
Polarizability42.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-2950000000-0a51d4e2e2ad788e54c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0791700000-7ab08917e0ca8e89f453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0960100000-7e6dcc4911c0daf02002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-8ad6697419f8ef24b466Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ul0-1950600000-7583715e2a82af3b4609Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3920000000-987f57d149487b7dc666Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-6900000000-9e41e7138d5edfbd5f66Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000707
KNApSAcK IDNot Available
Chemspider ID55103
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61156
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .