CDK     1030232203

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    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
    0.0000   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  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
    0.7145    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
    2.1435    0.0000    0.0000 C   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
    3.5724    0.0000    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
    5.0014    0.0000    0.0000 C   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 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
  9 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 20 18  1  0  0  0  0 
 20 21  1  6  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  8 10  1  0  0  0  0 
 13 15  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:223649

> <NAME>
Delitzchianone B

> <STAR>
2

> <IUPAC_NAME>
3-heptyl-3,5,10-trihydroxy-7-methoxy-1,4-dihydrobenzo[g]isochromene-8,9-dione

> <FORMULA>
C21H26O7

> <MASS>
390.432

> <MONOISOTOPIC_MASS>
390.16785

> <CHARGE>
0

> <SMILES>
O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O

> <INCHI>
InChI=1S/C21H26O7/c1-3-4-5-6-7-8-21(26)10-13-14(11-28-21)18(23)16-12(17(13)22)9-15(27-2)19(24)20(16)25/h9,22-23,26H,3-8,10-11H2,1-2H3/t21-/m0/s1

> <INCHIKEY>
HKVXJIPTDPLMRH-NRFANRHFSA-N

$$$$