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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:51 UTC
Update Date2022-03-07 02:52:37 UTC
HMDB IDHMDB0030595
Secondary Accession Numbers
  • HMDB30595
Metabolite Identification
Common NameSuberenone
DescriptionSuberenone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on Suberenone.
Structure
Data?1563862009
Synonyms
ValueSource
7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9ciHMDB
7-Methoxy-6-(3-oxo-1-butenyl)coumarinHMDB
Chemical FormulaC14H12O4
Average Molecular Weight244.2427
Monoisotopic Molecular Weight244.073558872
IUPAC Name7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one
Traditional Name7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]chromen-2-one
CAS Registry Number35897-95-1
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O
InChI Identifier
InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+
InChI KeyGSVYFPMXLIFUDJ-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Alpha,beta-unsaturated ketone
  • Heteroaromatic compound
  • Acryloyl-group
  • Enone
  • Lactone
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1015 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 IDFDB002489
KNApSAcK IDC00037863
Chemspider ID4479248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5321539
PDB IDNot Available
ChEBI ID174256
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821291
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.. .