Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:12:26 UTC
Update Date2023-02-21 17:28:26 UTC
HMDB IDHMDB0040645
Secondary Accession Numbers
  • HMDB40645
Metabolite Identification
Common Name3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone
Description3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 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. 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone has been detected, but not quantified in, fruits. This could make 3-hydroxy-1-(4-hydroxyphenyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone.
Structure
Thumb
Synonyms
ValueSource
2-(Hydroxyethyl) 4-hydroxyphenyl ketoneHMDB
2-(P-Hydroxybenzoyl)ethanolHMDB
3,4'-DihydroxypropiophenoneHMDB
4-(3-Hydroxypropionyl)phenolHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
Traditional Name3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
CAS Registry Number53170-93-7
SMILES
OCCC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
InChI KeyLTEPZFZSPZASKJ-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
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Beta-hydroxy ketone
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility511900 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 IDFDB020438
KNApSAcK IDC00029478
Chemspider ID554240
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound638759
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1885031
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.. .