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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:03:29 UTC
Update Date2019-01-11 19:55:55 UTC
HMDB IDHMDB0038720
Secondary Accession Numbers
  • HMDB38720
Metabolite Identification
Common NameDodecyl gallate
DescriptionDodecyl gallate is an antioxidant used in foods especially oil, fats, cheeses and mashed potato. Dodecyl gallate is a permitted for use in margarine in USA. Possesses same antioxidant effects as propyl gallate but incr. alkyl chain length gives rise to greater fat solubility.
Structure
Data?1547236554
Synonyms
ValueSource
e312ChEMBL
N-DodecylgallateChEMBL
Dodecyl 3ChEMBL
45-TrihydroxybenzoateChEMBL
Dodecyl gallic acidGenerator
N-Dodecylgallic acidGenerator
45-Trihydroxybenzoic acidGenerator
3,4,5-Trihydroxybenzoic acid, dodecyl esterHMDB
Antioxidant e 312HMDB
Antioxidant e-312HMDB
Benzoic acid, 3,4,5-trihydroxy-, dodecyl esterHMDB
Dodecyl 3,4,5-trihydroxybenzoateHMDB
Dodecyl-3,4,5-trihydroxybenzoateHMDB
Dodecylester kyseliny galloveHMDB
e 312 AntioxidantHMDB
e-312 AntioxidantHMDB
Gallic acid lauryl esterHMDB
Gallic acid, dodecyl esterHMDB
Gallic acid, dodecyl ester (8ci)HMDB
Gallic acid, lauryl esterHMDB
Lauryl 3,4,5-trihydroxybenzoateHMDB
Lauryl gallateHMDB
N-Dodecyl gallateHMDB
Nipagallin laHMDB
Progallin laHMDB
Chemical FormulaC19H30O5
Average Molecular Weight338.4385
Monoisotopic Molecular Weight338.20932407
IUPAC Namedodecyl 3,4,5-trihydroxybenzoate
Traditional Namedodecyl gallate
CAS Registry Number1166-52-5
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChI KeyRPWFJAMTCNSJKK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point96 - 97 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP5.75ALOGPS
logP5.95ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity94.71 m³·mol⁻¹ChemAxon
Polarizability40.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-9013bee22d2a1fdc9d3fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-014i-3509030000-cb7cdef137b66db314a2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0809000000-a3a58dc1d8786e45ce7eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-2901000000-a342311eb37e141f86c3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-6900000000-e12d41892d4cb94b7a6fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0509000000-687996dac26277881689JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0901000000-bc406fe60c5bff1a949cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-1900000000-05609974eb3171d1882eJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-7900000000-0334d0ae657fe7968577JSpectraViewer | MoNA
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
FoodDB IDFDB018128
KNApSAcK IDNot Available
Chemspider ID13777
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDodecyl gallate
METLIN IDNot Available
PubChem Compound14425
PDB IDNot Available
ChEBI 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.. .