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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:46 UTC
Update Date2019-01-11 19:47:25 UTC
HMDB IDHMDB0033839
Secondary Accession Numbers
  • HMDB33839
Metabolite Identification
Common NameEudesmic acid
DescriptionEudesmic acid is found in olive. Eudesmic acid is isolated from eucalyptus oil etc.
Structure
Data?1547236045
Synonyms
ValueSource
5-Methoxy-veratric acidChEBI
Gallic acid trimethyl etherChEBI
Tri-O-methylgallic acidChEBI
Trimethylgallic acidChEBI
5-Methoxy-veratrateGenerator
EudesmateGenerator
Gallate trimethyl etherGenerator
Tri-O-methylgallateGenerator
TrimethylgallateGenerator
3,4,5-Trimethoxy-benzoic acidHMDB
3,4,5-Trimethoxybenzoic acidHMDB
3,4,5-Trimethoxybenzoic acid, potassium saltMeSH
3,4,5-Trimethoxybenzoic acid, sodium saltMeSH
Chemical FormulaC10H12O5
Average Molecular Weight212.1993
Monoisotopic Molecular Weight212.068473494
IUPAC Name3,4,5-trimethoxybenzoic acid
Traditional Name3,4,5-trimethoxybenzoic acid
CAS Registry Number118-41-2
SMILES
COC1=CC(=CC(OC)=C1OC)C(O)=O
InChI Identifier
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChI KeySJSOFNCYXJUNBT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • M-methoxybenzoic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Benzoic acid
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point171 - 172 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP1.34ALOGPS
logP1.16ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.7 m³·mol⁻¹ChemAxon
Polarizability20.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2980000000-afb090eb7ad8965361ebView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2980000000-afb090eb7ad8965361ebView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-029t-1910000000-51e01b0aba39ed5d9260View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9580000000-85aa6d4b7970e0da98b2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-1900000000-51dd23095eb0a8f6acd9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-1900000000-51dd23095eb0a8f6acd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-8d2127f2f4f3bed04236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0290000000-0d99c705c693ea385930View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-4900000000-20972d8d5d3f46ef643cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-cd0ea5cfdee7f476543eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0940000000-3e0ef17967c14438cf9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-5187cf2706f3f4e4f76bView in 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 IDFDB012013
KNApSAcK IDC00029476
Chemspider ID8054
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEudesmic acid
METLIN IDNot Available
PubChem Compound8357
PDB IDNot Available
ChEBI ID454991
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.. .