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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:08 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029556
Secondary Accession Numbers
  • HMDB29556
Metabolite Identification
Common NameGlycerol tribenzoate
DescriptionGlycerol tribenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound. Based on a literature review very few articles have been published on Glycerol tribenzoate.
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling Point548.91 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP5.779 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.30131661259
DarkChem[M-H]-190.47631661259
DeepCCS[M+H]+202.66530932474
DeepCCS[M-H]-200.30730932474
DeepCCS[M-2H]-234.42630932474
DeepCCS[M+Na]+209.65330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glycerol tribenzoateO=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C14738.6Standard polar33892256
Glycerol tribenzoateO=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C13117.7Standard non polar33892256
Glycerol tribenzoateO=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C13104.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol tribenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-2950000000-0a51d4e2e2ad788e54c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glycerol tribenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Positive-QTOFsplash10-0a59-0791700000-7ab08917e0ca8e89f4532016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Positive-QTOFsplash10-0a59-0960100000-7e6dcc4911c0daf020022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Positive-QTOFsplash10-0a4i-2900000000-8ad6697419f8ef24b4662016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Negative-QTOFsplash10-0ul0-1950600000-7583715e2a82af3b46092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Negative-QTOFsplash10-00di-3920000000-987f57d149487b7dc6662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Negative-QTOFsplash10-00b9-6900000000-9e41e7138d5edfbd5f662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Positive-QTOFsplash10-0a59-0950200000-fa28f90d2355e95b48f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Positive-QTOFsplash10-0a4i-0910000000-5da4db96ff1207b62d432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Positive-QTOFsplash10-0a6r-3900000000-c627a1f547fe4844e0582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Negative-QTOFsplash10-00c0-2950200000-11502a3bb2a604c47eaf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Negative-QTOFsplash10-05di-5900000000-a29aacbc5ead8411917d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Negative-QTOFsplash10-004i-9200000000-fa75ef14c246b9769f022021-09-25Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1025141
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.. .