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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:02 UTC
Update Date2019-07-23 06:09:21 UTC
HMDB IDHMDB0031722
Secondary Accession Numbers
  • HMDB31722
Metabolite Identification
Common Name3,4,5-Trimethoxyphenyl acetate
Description3,4,5-Trimethoxyphenyl acetate is a constituent of Eucalyptus globulus (Tasmanian blue gum)
Structure
Data?1563862161
SynonymsNot Available
Chemical FormulaC11H14O5
Average Molecular Weight226.2259
Monoisotopic Molecular Weight226.084123558
IUPAC Name3,4,5-trimethoxyphenyl acetate
Traditional Name3,4,5-trimethoxyphenyl acetate
CAS Registry Number17742-46-0
SMILES
COC1=CC(OC(C)=O)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C11H14O5/c1-7(12)16-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChI KeyASPRESJSDRJZBN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenol esters
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phloroglucinol derivative
  • Hydroxyquinol derivative
  • Benzenetriol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Acetate salt
  • Carboxylic acid ester
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point74 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP1.92ALOGPS
logP1.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability22.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-001l-3910000000-bc1f9b20b5c70815b49dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-0f8ac7d5e9b49c4397adJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0950000000-3df5de130bcb9bf97801JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3900000000-c6dc045bf4138ddefd70JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1590000000-7816b7e93751a17fba97JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00pi-1930000000-f079376198ad8a848a7eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-7900000000-0323be2b1a707398e083JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008385
KNApSAcK IDNot Available
Chemspider ID243126
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound276280
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.. .