CDK     1030232202

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.8594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8594   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:218004

> <NAME>
Soudanone B

> <STAR>
2

> <IUPAC_NAME>
7-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]heptanoic acid

> <FORMULA>
C17H22O6

> <MASS>
322.357

> <MONOISOTOPIC_MASS>
322.14164

> <CHARGE>
0

> <SMILES>
O=C1O[C@@H](CC=2C1=C(O)C=C(O)C2C)CCCCCCC(=O)O

> <INCHI>
InChI=1S/C17H22O6/c1-10-12-8-11(6-4-2-3-5-7-15(20)21)23-17(22)16(12)14(19)9-13(10)18/h9,11,18-19H,2-8H2,1H3,(H,20,21)/t11-/m1/s1

> <INCHIKEY>
SIHRNXQQXCSLEU-LLVKDONJSA-N

$$$$