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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:45 UTC
Update Date2023-02-21 17:18:56 UTC
HMDB IDHMDB0029644
Secondary Accession Numbers
  • HMDB29644
Metabolite Identification
Common Name2',4',6'-Trihydroxyacetophenone
Description2',4',6'-Trihydroxyacetophenone, also known as phloracetophenone or 2-acetylphloroglucinol, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2',4',6'-Trihydroxyacetophenone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2',4',6'-Trihydroxyacetophenone.
Structure
Thumb
Synonyms
Chemical FormulaC8H8O4
Average Molecular Weight168.1467
Monoisotopic Molecular Weight168.042258744
IUPAC Name1-(2,4,6-trihydroxyphenyl)ethan-1-one
Traditional Name2,4,6-trihydroxyacetophenone
CAS Registry Number480-66-0
SMILES
CC(=O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChI KeyXLEYFDVVXLMULC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acylphloroglucinol derivative
  • Acetophenone
  • Phloroglucinol derivative
  • Benzenetriol
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point219 °CNot Available
Boiling Point333.22 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility7103 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.472 (est)The Good Scents Company Information System
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 IDFDB000815
KNApSAcK IDC00054092
Chemspider ID61386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4,6-Trihydroxyacetophenone
METLIN IDNot Available
PubChem Compound68073
PDB IDNot Available
ChEBI ID64344
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1157631
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.. .