| Common Name |
Glycerol tribenzoate
| Description |
Glycerol tribenzoate is a flavouring ingredientGlycerol tribenzoate belongs to the family of Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29556 (Glycerol tribenzoate)
| Synonyms |
| Value |
Source |
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
| Chemical Formlia |
C24H20O6
| Average Molecliar Weight |
404.412
| Monoisotopic Molecliar Weight |
404.125988372
| IUPAC Name |
2,3-bis(benzoyloxy)propyl benzoate
| Traditional Name |
2,3-bis(benzoyloxy)propyl benzoate
| CAS Registry Number |
614-33-5
| 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 Key |
HIZCTWCPHWUPFU-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Benzoic acids and derivatives
| Direct Parent |
Benzoic acid esters
| Alternative Parents |
Tricarboxylic acids and derivatives
Benzylethers
Benzoyl derivatives
Glycerolipids
Carboxylic acid esters
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Benzoate ester
Tricarboxylic acid or derivatives
Benzylether
Benzoyl
Glycerolipid
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point76 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0018 mg/mLALOGPS
logP4.11ALOGPS
logP5.65ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity109.98 m3·mol-1ChemAxon
Polarizability42.44 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000707
| KNApSAcK ID |
Not Available
| Chemspider ID |
55103
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29556
| Metagene Link |
HMDB29556
| METLIN ID |
Not Available
| PubChem Compound |
61156
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: RSL3 (1S,3R-)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 26596986
