Ketcher 09272113272D 1   1.00000     0.00000     0

 14 15  0     0  0            999 V2000
   22.6387  -17.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6387  -18.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4883  -19.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3878  -18.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3878  -17.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4883  -17.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374  -19.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0870  -18.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0870  -17.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374  -17.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9366  -19.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7392  -17.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7392  -19.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8896  -18.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5 10  1  0     0  0
  8 11  2  0     0  0
  1 12  1  0     0  0
  2 13  1  0     0  0
 13 14  1  0     0  0
M  END
> <ID>
CHEBI:81484

> <NAME>
isoscopoletin

> <DEFINITION>
A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone.

> <STAR>
3

> <SYNONYM>
isoscopoletin; esculetin, 7-methyl ether; 7-methoxyesculetin; 6-hydroxyherniarin; 6-hydroxy-7-methoxycoumarin; 6-hydroxy-7-methoxychromen-2-one; 6-hydroxy-7-methoxy-2H-1-benzopyran-2-one; 6-hydroxy-7-methoxy-2-benzopyrone

> <IUPAC_NAME>
6-hydroxy-7-methoxy-2H-chromen-2-one

> <FORMULA>
C10H8O4

> <MASS>
192.170

> <MONOISOTOPIC_MASS>
192.04226

> <CHARGE>
0

> <SMILES>
COC1=C(O)C=C2C=CC(=O)OC2=C1

> <INCHI>
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3

> <INCHIKEY>
SYTYLPHCLSSCOJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
776-86-3

> <CHEMIDPLUS>
776-86-3

> <KEGG_COMPOUND_ACCESSION>
C18079

> <KNAPSACK_ACCESSION>
C00039452

> <METACYC_ACCESSION>
CPD-14453

> <PUBMED_CITATION>
134569; 16881019; 24647035; 28117749; 28950382; 29243430; 29853023; 30078837; 30736072; 30754614; 30934718; 32705905; 32877694; 33327368

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