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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:44 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038628
Secondary Accession Numbers
  • HMDB38628
Metabolite Identification
Common NameHydroxymethyl indol-3-yl ketone
DescriptionHydroxymethyl indol-3-yl ketone belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Hydroxymethyl indol-3-yl ketone has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make hydroxymethyl indol-3-yl ketone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxymethyl indol-3-yl ketone.
Structure
Data?1677000400
Synonyms
ValueSource
3-(Hydroxyacetyl)indoleChEMBL, HMDB, MeSH
3-(Hydroxylacetyl)-indoleChEMBL, HMDB
2-Hydroxy-1-(1H-indol-3-yl)-ethanoneHMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanoneHMDB
2-Hydroxy-1-(1H-indol-3-yl)ethanone, 9ciHMDB
3-GlyceroindoleHMDB
Hydroxymethyl indol-3-yl ketone, 8ciHMDB
INDOLE-3-ketolHMDB
Chemical FormulaC10H9NO2
Average Molecular Weight175.184
Monoisotopic Molecular Weight175.063328537
IUPAC Name2-hydroxy-1-(1H-indol-3-yl)ethan-1-one
Traditional Name2-hydroxy-1-(1H-indol-3-yl)ethanone
CAS Registry Number2400-51-3
SMILES
OCC(=O)C1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2
InChI KeyIBLZDDPFMAFWKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Aryl ketone
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Benzenoid
  • Alpha-hydroxy ketone
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point173 - 174 °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 IDFDB018022
KNApSAcK IDC00041264
Chemspider ID173681
KEGG Compound IDNot Available
BioCyc IDINDOLE-3-KETOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound200631
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1794981
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.. .