Eudesmic acid (CHEM027981)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:08:07 UTC
Update Date2016-11-09 01:18:34 UTC
Accession NumberCHEM027981
Identification
Common NameEudesmic acid
ClassSmall Molecule
DescriptionA benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Methoxy-veratric acidChEBI
Gallic acid trimethyl etherChEBI
Tri-O-methylgallic acidChEBI
Trimethylgallic acidChEBI
5-Methoxy-veratrateGenerator
Gallate trimethyl etherGenerator
Tri-O-methylgallateGenerator
TrimethylgallateGenerator
EudesmateGenerator
3,4,5-Trimethoxy-benzoic acidHMDB
3,4,5-Trimethoxybenzoic acidHMDB
3,4,5-Trimethoxybenzoic acid, potassium saltMeSH, HMDB
3,4,5-Trimethoxybenzoic acid, sodium saltMeSH, HMDB
Eudesmic acidChEBI
3,4,5-TrimethoxybenzoateGenerator
Chemical FormulaC10H12O5
Average Molecular Mass212.199 g/mol
Monoisotopic Mass212.068 g/mol
CAS Registry Number118-41-2
IUPAC Name3,4,5-trimethoxybenzoic acid
Traditional Name3,4,5-trimethoxybenzoic acid
SMILESCOC1=CC(=CC(OC)=C1OC)C(O)=O
InChI IdentifierInChI=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
Description belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2980000000-afb090eb7ad8965361ebSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2980000000-afb090eb7ad8965361ebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-029t-1910000000-51e01b0aba39ed5d9260Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9580000000-85aa6d4b7970e0da98b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-1900000000-51dd23095eb0a8f6acd9Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000i-1900000000-51dd23095eb0a8f6acd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-8d2127f2f4f3bed04236Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0290000000-0d99c705c693ea385930Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-4900000000-20972d8d5d3f46ef643cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0390000000-cd0ea5cfdee7f476543eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0940000000-3e0ef17967c14438cf9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9600000000-5187cf2706f3f4e4f76bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0590000000-deee1962242fb78f182bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-0980000000-52e34473df91d994216dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02cr-9300000000-d30765e812a3e28635f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0690000000-64f9ab63acd4fc890db0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0950000000-ba3e78416d83199a2030Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ri-0900000000-599b03ea5a852d30ff59Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033839
FooDB IDFDB012013
Phenol Explorer IDNot Available
KNApSAcK IDC00029476
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEudesmic_acid
Chemspider ID8054
ChEBI ID454991
PubChem Compound ID8357
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16679051
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21417387
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=29877794
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=30599
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=31128148
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=33648406
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=33660910
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=3377143
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.