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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:42:16 UTC
Update Date2023-02-21 17:23:46 UTC
HMDB IDHMDB0033930
Secondary Accession Numbers
  • HMDB33930
Metabolite Identification
Common NameAngelicin
DescriptionAngelicin, also known as isopsoralen, belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Angelicin is found, on average, in the highest concentration within parsnips (Pastinaca sativa). Angelicin has also been detected, but not quantified in, several different foods, such as figs (Ficus carica), green vegetables, wild celeries (Apium graveolens), corianders (Coriandrum sativum), and herbs and spices. This could make angelicin a potential biomarker for the consumption of these foods. Angelicin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Angelicin.
Structure
Thumb
Synonyms
ValueSource
IsopsoralenChEBI
2H-furo[2,3-H]-1-Benzopyran-2-oneHMDB
2H-furo[2,3-H]Chromen-2-oneHMDB
3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactoneHMDB
4-Hydroxy-5-benzofuranacrylic acid gamma-lactoneHMDB
AngecinHMDB
AngelecinHMDB
BakuchicinHMDB
furo[2,3-H]CoumarinHMDB
furo[5',4':7,8]CoumarinHMDB
IsopsoralinHMDB
Chemical FormulaC11H6O3
Average Molecular Weight186.166
Monoisotopic Molecular Weight186.031694053
IUPAC Name2H-furo[2,3-h]chromen-2-one
Traditional Nameangelicin
CAS Registry Number523-50-2
SMILES
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI Identifier
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
InChI KeyXDROKJSWHURZGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Pyranone
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point138 - 139.5 °CNot Available
Boiling Point360.00 to 362.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility859.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.08Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 ID721
FooDB IDFDB012132
KNApSAcK IDC00002450
Chemspider ID10208
KEGG Compound IDC09060
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAngelicin
METLIN IDNot Available
PubChem Compound10658
PDB IDNot Available
ChEBI ID28928
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010821
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.. .