5260103
  CDK     0409211651

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6322   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -0.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 17  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 16  2  0  0  0  0 
  4 17  2  0  0  0  0 
  5 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 16  1  0  0  0  0 
 10 18  1  0  0  0  0 
 11 17  1  0  0  0  0 
 11 19  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 20  2  0  0  0  0 
M  END
> <ID>
CHEBI:168729

> <NAME>
8-Deoxy-11,13-dihydroxygrosheimin

> <STAR>
2

> <IUPAC_NAME>
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]uran-2,8-dione

> <FORMULA>
C15H20O5

> <MASS>
280.320

> <MONOISOTOPIC_MASS>
280.13107

> <CHARGE>
0

> <SMILES>
O1C2C3C(CC(=O)C3C)C(CCC2C(O)(C1=O)CO)=C

> <INCHI>
InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3

> <INCHIKEY>
XJUFXNXZZRHROZ-UHFFFAOYSA-N

$$$$