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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:28 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037264
Secondary Accession Numbers
  • HMDB37264
Metabolite Identification
Common Name2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
Description2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make 2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one.
Structure
Thumb
Synonyms
ValueSource
2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one, 9ciHMDB
HDMBOAHMDB
Chemical FormulaC10H11NO5
Average Molecular Weight225.198
Monoisotopic Molecular Weight225.063722467
IUPAC Name2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Traditional Name2-hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3-one
CAS Registry Number149182-67-2
SMILES
CON1C(=O)C(O)OC2=C1C=CC(OC)=C2
InChI Identifier
InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3
InChI KeyXCSFLMDXLJMLBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassBenzoxazinones
Direct ParentBenzoxazinones
Alternative Parents
Substituents
  • Benzoxazinone
  • Benzomorpholine
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxazinane
  • Hemiacetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 IDFDB016281
KNApSAcK IDNot Available
Chemspider ID9239260
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11064107
PDB IDNot Available
ChEBI ID166523
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.. .