Record Information
Version1.0
Creation date2018-05-02 12:55:59 UTC
Update date2018-05-04 14:12:23 UTC
FoodComEx IDPC001223
FoodDB RecordFDB012705
Chemical Information
NameScopoletin
DescriptionIsolated from Angelica acutiloba (Dong Dang Gui). Scopoletin is found in many foods, some of which are lambsquarters, lemon, sunflower, and sherry.
CAS Number92-61-5
Structure
Thumb
Synonyms
SynonymSource
β-methylesculetinbiospider
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-biospider
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI)biospider
6-Methoxy-7-hydroxycoumarinbiospider
6-Methoxyumbelliferonebiospider
6-Methylesculetinbiospider
6-O-Methylesculetinbiospider
7-Hydroxy-5-methoxycoumarinbiospider
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-oneChEBI
7-Hydroxy-6-methoxy-2H-chromen-2-onebiospider
7-Hydroxy-6-methoxy-coumarinHMDB
7-Hydroxy-6-methoxycoumarindb_source
Acid, chrysotropicbiospider
Acid, gelseminicbiospider
Aesculetin 6-methyl etherdb_source
b-Methylaesculetindb_source
Baogongteng Bdb_source
beta -MethylesculetinHMDB
Beta-methylesculetinbiospider
Buxuletindb_source
Chrysatropic aciddb_source
Chrysotropic acidbiospider
Coumarin, 7-hydroxy-6-methoxy-biospider
Escopoletindb_source
Esculetin 6-methyl etherbiospider
Esculetin-6-methyl etherbiospider
Gelseminic aciddb_source
Methylesculetinbiospider
Murrayetinbiospider
Scopoletindb_source
Scopoletinebiospider
Scopoletoldb_source
Chemical FormulaC10H8O4
IUPAC name7-hydroxy-6-methoxy-2H-chromen-2-one
InChI IdentifierInChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChI KeyRODXRVNMMDRFIK-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=C2OC(=O)C=CC2=C1
Average Molecular Weight192.17
Monoisotopic Molecular Weight192.042258738
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointMp 204°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions4°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci V0141
Cayman Chemical 20042
Toronto Research Chemicals S200500