Marvin  04220821512D          

 15 17  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5  2  2  0  0  0  0
  3  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  2  0  0  0  0
  4  6  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <ID>
CHEBI:17377

> <NAME>
bergaptol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12136; CHEBI:3068; CHEBI:13894; CHEBI:22755; CHEBI:22756

> <SYNONYM>
Bergaptol; 5-Hydroxypsoralen; 5-Hydroxyfuranocoumarin

> <IUPAC_NAME>
4-hydroxy-7H-furo[3,2-g]chromen-7-one

> <FORMULA>
C11H6O4

> <MASS>
202.16294

> <MONOISOTOPIC_MASS>
202.02661

> <CHARGE>
0

> <SMILES>
Oc1c2ccoc2cc2oc(=O)ccc12

> <INCHI>
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

> <INCHIKEY>
GIJHDGJRTUSBJR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
486-60-2

> <CHEMIDPLUS>
486-60-2

> <KEGG_COMPOUND_ACCESSION>
C00758

> <KNAPSACK_ACCESSION>
C00000581

$$$$