40 47  0  0  0  0  0  0  0  0999 V2000
   23.3800  -16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8500  -16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9000  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9000  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8500  -19.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3800  -19.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3800  -17.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2900  -17.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8500  -18.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0100  -18.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0900  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2100  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2100  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0900  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9700  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8500  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8500  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9700  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3300  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4500  -18.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4500  -17.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3300  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100  -15.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100  -20.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0900  -20.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0900  -15.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3300  -15.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6400  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9700  -20.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7300  -16.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100  -14.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8900  -20.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2200  -15.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2900  -20.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  1  9  1  0     0  0
  9 10  1  0     0  0
  5 11  1  0     0  0
 11 12  1  0     0  0
 10 12  1  0     0  0
  8 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
  7 16  1  0     0  0
  4 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  3 20  1  0     0  0
 14 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 15 24  2  0     0  0
 18 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 19 28  2  0     0  0
 13 29  2  0     0  0
 16 30  2  0     0  0
 17 31  2  0     0  0
 20 32  2  0     0  0
 28 33  1  0     0  0
 26 34  1  0     0  0
 24 35  1  0     0  0
 22 36  1  0     0  0
  2 37  1  0     0  0
  6 38  1  0     0  0
  8 12  1  0     0  0
 10  4  1  0     0  0
  9 39  1  0     0  0
 11 40  1  0     0  0
M  END
> <ID>
CHEBI:80712

> <NAME>
Rugulosin

> <STAR>
2

> <FORMULA>
C30H22O10

> <MASS>
542.48970

> <MONOISOTOPIC_MASS>
542.12130

> <CHARGE>
0

> <SMILES>
Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1

> <INCHI>
InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-32,35-38H,1-2H3

> <INCHIKEY>
OYNIPTDPTUSUAY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
23537-16-8

> <KEGG_COMPOUND_ACCESSION>
C16764

> <KNAPSACK_ACCESSION>
C00018763

$$$$