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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:27:31 UTC
Update Date2021-09-23 16:27:32 UTC
HMDB IDHMDB0302268
Secondary Accession NumbersNone
Metabolite Identification
Common NameNodakenetic
DescriptionNodakenetic, also known as (-)-marmesin or marmesin, (R)-isomer, 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. Nodakenetic is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nodakenetic can be found in wild celery, which makes nodakenetic a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
(-)-MarmesinChEBI
(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-oneChEBI
MarmesinMeSH
Marmesin, (R)-isomerMeSH
NodakenetinMeSH
Chemical FormulaC14H14O4
Average Molecular Weight246.262
Monoisotopic Molecular Weight246.089208931
IUPAC Name(2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name(-)-marmesin
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC2=C(O1)C=C1OC(=O)C=CC1=C2)C(C)(C)O
InChI Identifier
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
InChI KeyFWYSBEAFFPBAQU-GFCCVEGCSA-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 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 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 IDFDB003969
KNApSAcK IDC00002485
Chemspider ID24509
KEGG Compound IDC09278
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID132623
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1841611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available