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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:47 UTC
Update Date2023-02-21 17:18:57 UTC
HMDB IDHMDB0029650
Secondary Accession Numbers
  • HMDB29650
Metabolite Identification
Common NameMethyl 2,4,6-trihydroxybenzoate
DescriptionMethyl 2,4,6-trihydroxybenzoate belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on Methyl 2,4,6-trihydroxybenzoate.
Structure
Thumb
Synonyms
ValueSource
Methyl 2,4,6-trihydroxybenzoic acidGenerator
2,4,6-Trihydroxybenzoic acid methyl esterHMDB
Benzoic acid, 2,4,6-trihydroxy-, methyl esterHMDB
Chemical FormulaC8H8O5
Average Molecular Weight184.1461
Monoisotopic Molecular Weight184.037173366
IUPAC Namemethyl 2,4,6-trihydroxybenzoate
Traditional Namemethyl 2,4,6-trihydroxybenzoate
CAS Registry Number3147-39-5
SMILES
COC(=O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
InChI KeyAQDIJIAUYXOCGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Trihydroxybenzoic acid
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Benzenetriol
  • Phloroglucinol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point174 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7893 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB IDFDB000824
KNApSAcK IDNot Available
Chemspider ID69065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1502251
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.. .