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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:48:12 UTC
Update Date2022-03-07 02:55:23 UTC
HMDB IDHMDB0037552
Secondary Accession Numbers
  • HMDB37552
Metabolite Identification
Common Name4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside
Description4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside has been detected, but not quantified in, several different foods, such as red tea, herbs and spices, green tea, teas (Camellia sinensis), and black tea. This could make 4-hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H22O8
Average Molecular Weight342.3411
Monoisotopic Molecular Weight342.13146768
IUPAC Name1-[3-(2-hydroxyethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one
Traditional Name1-[3-(2-hydroxyethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(CCO)=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3
InChI KeyNHMZPJFIGAJCPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Alkyl-phenylketone
  • Hexose monosaccharide
  • O-glycosyl compound
  • Acetophenone
  • Phenylketone
  • Phenoxy compound
  • Phenol ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point177 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
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 IDFDB016634
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73811122
PDB IDNot Available
ChEBI ID175339
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .