CDK     1029232203

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8923   -3.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0671   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -2.1670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3732   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9071   -1.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0406   -0.0770    0.0000 C   0  0  2  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
    5.2121    0.7301    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
    0.0000   -0.4125    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 
  6  3  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
  6 10  1  6  0  0  0 
 11  6  1  0  0  0  0 
  9 12  1  6  0  0  0 
 13 10  1  0  0  0  0 
 14 11  1  0  0  0  0 
 13 15  1  6  0  0  0 
 14 16  1  6  0  0  0 
 15 17  1  0  0  0  0 
 17 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 
  7  9  1  0  0  0  0 
 11  8  1  6  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:205294

> <NAME>
Trichodermaketone B

> <STAR>
2

> <IUPAC_NAME>
(2R,3S,3aS,5R,8bS)-2-hexyl-3,5-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-uro[3,2-b][1]benzouran-8-one

> <FORMULA>
C16H24O5

> <MASS>
296.363

> <MONOISOTOPIC_MASS>
296.16237

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O[C@@H]3[C@H]2O[C@H](CCCCCC)[C@@H]3O)[C@H](O)CC1

> <INCHI>
InChI=1S/C16H24O5/c1-2-3-4-5-6-11-13(19)16-15(20-11)12-9(17)7-8-10(18)14(12)21-16/h10-11,13,15-16,18-19H,2-8H2,1H3/t10-,11-,13+,15+,16+/m1/s1

> <INCHIKEY>
NZILGJJOROLVAH-VWHJJCLCSA-N

$$$$