Record Information
Version1.0
Creation date2010-04-08 22:11:55 UTC
Update date2019-11-26 03:11:48 UTC
Primary IDFDB015546
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name9-Hydroxy-4-methoxypsoralen
Description9-Hydroxy-4-methoxypsoralen belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 9-Hydroxy-4-methoxypsoralen has been detected, but not quantified in, pomes and wild celeries (Apium graveolens). This could make 9-hydroxy-4-methoxypsoralen a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-4-methoxypsoralen.
CAS Number1603-47-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP1.86ALOGPS
logP2.13ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.83 m³·mol⁻¹ChemAxon
Polarizability21.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H8O5
IUPAC name9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
InChI KeyMVJHUMZXIJPVHV-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2
Average Molecular Weight232.1889
Monoisotopic Molecular Weight232.037173366
Classification
Description Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-methoxypsoralens
Alternative Parents
Substituents
  • 5-methoxypsoralen
  • 8-hydroxypsoralen
  • 1-benzopyran
  • Benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS9-Hydroxy-4-methoxypsoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-2590000000-7ddf529e93a327f0cd3cSpectrum
Predicted GC-MS9-Hydroxy-4-methoxypsoralen, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-022i-4090000000-8894c70c1111272fe607Spectrum
Predicted GC-MS9-Hydroxy-4-methoxypsoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS9-Hydroxy-4-methoxypsoralen, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-9264f48aab4bf930e1c82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-774c4fcafa866e283f6a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-1590000000-de4c5f9fbd77701b60782015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-05f5701fd95600ff987a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0290000000-994e1ec3cab18a3279e42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-0940000000-15d2b9c5c26b06ad830a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-96836d338cf3e12780782021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-96836d338cf3e12780782021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0i01-9180000000-9c0e2f8fd37471e1bb782021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-f8867cbe344d3e6bacad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-f8867cbe344d3e6bacad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1930000000-a3a9e96e860cc7923dae2021-09-25View Spectrum
NMRNot Available
ChemSpider ID2340886
ChEMBL IDCHEMBL1934069
KEGG Compound IDNot Available
Pubchem Compound ID3083726
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36628
CRC / DFC (Dictionary of Food Compounds) IDKDD33-Z:KDD34-A
EAFUS IDNot Available
Dr. Duke ID8-HYDROXY-5-METHOXY-PSORALEN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).