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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:01:42 UTC
Update Date2021-09-26 23:03:45 UTC
HMDB IDHMDB0251639
Secondary Accession NumbersNone
Metabolite Identification
Common NameDunnione
Description2,3,3-trimethyl-2H,3H,4H,5H-naphtho[1,2-b]furan-4,5-dione belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 2,3,3-trimethyl-2H,3H,4H,5H-naphtho[1,2-b]furan-4,5-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dunnione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dunnione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H14O3
Average Molecular Weight242.274
Monoisotopic Molecular Weight242.094294311
IUPAC Name2,3,3-trimethyl-2H,3H,4H,5H-naphtho[1,2-b]furan-4,5-dione
Traditional Namedunnione
CAS Registry NumberNot Available
SMILES
CC1OC2=C(C(=O)C(=O)C3=CC=CC=C23)C1(C)C
InChI Identifier
InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3
InChI KeyWGENOABUKBFVAA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Naphthoquinone
  • Naphthalene
  • Quinone
  • Aryl ketone
  • Benzenoid
  • Dihydrofuran
  • Vinylogous ester
  • Ketone
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00002819
Chemspider ID230139
KEGG Compound IDC10337
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound262097
PDB IDNot Available
ChEBI ID4723
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]