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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:07:34 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035177
Secondary Accession Numbers
  • HMDB35177
Metabolite Identification
Common Name2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one
Description2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H13NO4
Average Molecular Weight199.2038
Monoisotopic Molecular Weight199.084457909
IUPAC Name2-acetyl-6-hydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-azepin-4-one
Traditional Name2-acetyl-6-hydroxy-7-(hydroxymethyl)-1,5,6,7-tetrahydroazepin-4-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(=O)CC(O)C(CO)N1
InChI Identifier
InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3
InChI KeyOISIGIMXBVOALX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepines
Sub ClassNot Available
Direct ParentAzepines
Alternative Parents
Substituents
  • Azepine
  • Alpha-aminoketone
  • Vinylogous amide
  • 1,2-aminoalcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Secondary aliphatic amine
  • Azacycle
  • Enamine
  • Secondary amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot 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 IDFDB013817
KNApSAcK IDNot Available
Chemspider ID35013865
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15847403
PDB IDNot Available
ChEBI ID169272
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.. .