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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:47:28 UTC
Update Date2019-07-23 06:21:39 UTC
HMDB IDHMDB0036628
Secondary Accession Numbers
  • HMDB36628
Metabolite Identification
Common Name9-Hydroxy-4-methoxypsoralen
Description9-Hydroxy-4-methoxypsoralen is found in pomes. 9-Hydroxy-4-methoxypsoralen is isolated from Casimiroa edulis (Mexican apple).
Structure
Data?1563862899
Synonyms
ValueSource
5-Methoxy-8-hydroxy-psoralenHMDB
8-Hydroxy-5-methoxypsoralenHMDB
8-HydroxybergaptenHMDB
9-Hydroxy-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-oneHMDB
9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9ciHMDB
9-Hydroxy-5-methoxypsoralenHMDB
9-HydroxybergaptenHMDB
Carbonyl selenideHMDB
Chemical FormulaC12H8O5
Average Molecular Weight232.1889
Monoisotopic Molecular Weight232.037173366
IUPAC Name9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one
Traditional Name9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
CAS Registry Number1603-47-0
SMILES
COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point222.5 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2590000000-7ddf529e93a327f0cd3cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-022i-4090000000-8894c70c1111272fe607JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-9264f48aab4bf930e1c8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-774c4fcafa866e283f6aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-1590000000-de4c5f9fbd77701b6078JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-05f5701fd95600ff987aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0290000000-994e1ec3cab18a3279e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-0940000000-15d2b9c5c26b06ad830aJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB015546
KNApSAcK IDNot Available
Chemspider ID2340886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083726
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .