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Human Metabolome Database Version 3.5

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Showing metabocard for Bergaptol (HMDB13679)

Record Information
Version 3.5
Creation Date 2012-04-03 08:10:31 -0600
Update Date 2013-02-08 17:30:48 -0700
HMDB ID HMDB13679
Secondary Accession Numbers None
Metabolite Identification
Common Name Bergaptol
Description Bergaptol is a secondary metabolite of psoralen which has been hydroxylated by liver enzymes during phase I metabolism.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 4-Hydroxy-7H-furo[3,2-g]chromen-7-one
  2. 4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0)
  3. 5-HYDROXY-PSORALIN
  4. 5-Hydroxyfuranocoumarin
  5. 5-Hydroxypsoralen
  6. Bergaptol
  7. Bergaptols
  8. {7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-
Chemical Formula C11H6O4
Average Molecular Weight 202.1629
Monoisotopic Molecular Weight 202.02660868
IUPAC Name 5-hydroxy-2H-furo[3,2-g]chromen-2-one
Traditional IUPAC Name bergaptol
CAS Registry Number 486-60-2
SMILES OC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI Identifier InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
InChI Key GIJHDGJRTUSBJR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Heteropolycyclic Compounds
Class Benzopyrans
Sub Class Coumarins and Derivatives
Other Descriptors
  • 5-hydroxyfurocoumarin(ChEBI)
  • Aromatic Heteropolycyclic Compounds
  • Furanocoumarins(KEGG)
  • Organic Compounds
  • a coumarin(Cyc)
  • psoralens(ChEBI)
Substituents
  • Benzofuran
  • Furan
  • Phenol
  • Phenol Derivative
  • Psoralen
  • Pyran
  • Pyranone
Direct Parent Furanocoumarins
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.89 g/L ALOGPS
LogP 1.86 ALOGPS
LogP 1.64 ChemAxon
LogS -2.36 ALOGPS
pKa (strongest acidic) 6.45 ChemAxon
pKa (strongest basic) -2.8 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 59.67 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 52.37 ChemAxon
Polarizability 18.94 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID 4444066 Link_out
KEGG Compound ID C00758 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13679 Link_out
Metagene Link HMDB13679 Link_out
METLIN ID Not Available
PubChem Compound 5280371 Link_out
PDB ID Not Available
ChEBI ID 17377 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available