CDK     1030232202

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.4634   -2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -3.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0266   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6077    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.8205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1876    1.3725    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  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 12  9  1  6  0  0  0 
 10 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 16 12  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  1  0  0  0 
 16 19  1  1  0  0  0 
 20 16  1  0  0  0  0 
 20 21  1  6  0  0  0 
  8 10  2  0  0  0  0 
 13 15  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:218661

> <NAME>
Malletenin E

> <STAR>
2

> <IUPAC_NAME>
(2R,3R,3'S,4'R)-3',7-dihydroxy-3,4',5-trimethylspiro[3,4-dihydrocyclohepta[b]pyran-2,2'-oxolane]-8-one

> <FORMULA>
C16H20O5

> <MASS>
292.331

> <MONOISOTOPIC_MASS>
292.13107

> <CHARGE>
0

> <SMILES>
O=C1C(O)=CC(C)=C2C(=C1)O[C@]3(OC[C@H]([C@@H]3O)C)[C@H](C)C2

> <INCHI>
InChI=1S/C16H20O5/c1-8-4-12(17)13(18)6-14-11(8)5-10(3)16(21-14)15(19)9(2)7-20-16/h4,6,9-10,15,19H,5,7H2,1-3H3,(H,17,18)/t9-,10-,15+,16-/m1/s1

> <INCHIKEY>
PLRNIDHEWWILCN-VNWXUBODSA-N

$$$$