CDK     1029232201

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.7158    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.6500    0.0000 O   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
    6.4302   -2.4750    0.0000 O   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
    7.1447   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    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 
  5  3  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
 11  7  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 11 15  1  6  0  0  0 
 11 16  1  0  0  0  0 
 12 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:203150

> <NAME>
Xestodecalactone E

> <STAR>
2

> <IUPAC_NAME>
(4S,6R)-6-butoxy-9,11-dihydroxy-10-methoxy-4-methyl-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione

> <FORMULA>
C19H26O7

> <MASS>
366.410

> <MONOISOTOPIC_MASS>
366.16785

> <CHARGE>
0

> <SMILES>
O=C1O[C@H](C[C@@H](OCCCC)CC(C2=C(C1)C=C(O)C(=C2O)OC)=O)C

> <INCHI>
InChI=1S/C19H26O7/c1-4-5-6-25-13-7-11(2)26-16(22)9-12-8-15(21)19(24-3)18(23)17(12)14(20)10-13/h8,11,13,21,23H,4-7,9-10H2,1-3H3/t11-,13+/m0/s1

> <INCHIKEY>
ZXGUFOGUSHSYOJ-WCQYABFASA-N

$$$$