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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:51:08 UTC
Update Date2021-09-24 05:51:08 UTC
HMDB IDHMDB0303942
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+)-marmesin
Description(+)-marmesin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (+)-marmesin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-marmesin can be found in a number of food items such as common wheat, mango, broad bean, and rubus (blackberry, raspberry), which makes (+)-marmesin a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H14O4
Average Molecular Weight246.262
Monoisotopic Molecular Weight246.089208931
IUPAC Name3-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name3-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1COC2=CC3=C(C=CC(=O)O3)C=C12
InChI Identifier
InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3
InChI KeyYGWFATZZDWWLRC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 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 IDFDB030073
KNApSAcK IDNot Available
Chemspider ID27420464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49874704
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available