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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:26:35 UTC
Update Date2021-09-26 23:07:00 UTC
HMDB IDHMDB0253642
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsofraxidin
DescriptionIsofraxidin belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Isofraxidin has been detected, but not quantified in, a few different foods, such as muskmelons (Cucumis melo), tarragons (Artemisia dracunculus), and watermelons (Citrullus lanatus). This could make isofraxidin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isofraxidin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isofraxidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isofraxidin 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
Synonyms
ValueSource
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-oneKegg
6,8-Dimethoxy-7-hydroxycoumarinMeSH
Iso-fraxidinMeSH
6,8-Dimethoxy-7-hydroxy-coumarinMeSH
7-Hydroxy-6,8-dimethoxycoumarinMeSH
Chemical FormulaC11H10O5
Average Molecular Weight222.1941
Monoisotopic Molecular Weight222.05282343
IUPAC Name7-hydroxy-6,8-dimethoxy-2H-chromen-2-one
Traditional Name7-hydroxy-6,8-dimethoxychromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O
InChI Identifier
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
InChI KeyHOEVRHHMDJKUMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 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 IDFDB000696
KNApSAcK IDC00030527
Chemspider ID4477107
KEGG Compound IDC17480
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsofraxidin
METLIN IDNot Available
PubChem Compound5318565
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584301
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 ]