CDK     1028232200

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    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
    2.8579   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    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
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   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
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7125    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 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  2  0  0  0  0 
 10 16  1  0  0  0  0 
 10 17  2  0  0  0  0 
 11 18  2  0  0  0  0 
 12 19  1  0  0  0  0 
 13 20  2  0  0  0  0 
 13 21  1  0  0  0  0 
 14 22  2  0  0  0  0 
 14 23  1  0  0  0  0 
 16 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 17 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 23 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
  8 11  1  0  0  0  0 
 12 16  1  0  0  0  0 
 15 20  1  0  0  0  0 
 26 30  2  0  0  0  0 
M  END
> <ID>
CHEBI:197577

> <NAME>
n-Isorhodomycinone

> <STAR>
2

> <IUPAC_NAME>
methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxotetracene-1-carboxylate

> <FORMULA>
C22H16O8

> <MASS>
408.362

> <MONOISOTOPIC_MASS>
408.08452

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O)C=3C(=C(O)C=CC3O)C(=C2C(=O)C=4C1=C(C(=CC4)CC)C(=O)OC)O

> <INCHI>
InChI=1S/C22H16O8/c1-3-8-4-5-9-13(12(8)22(29)30-2)19(26)17-16(18(9)25)20(27)14-10(23)6-7-11(24)15(14)21(17)28/h4-7,23-24,27-28H,3H2,1-2H3

> <INCHIKEY>
OMDREUAXDJZOKC-UHFFFAOYSA-N

$$$$