CDK     1030232200

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.7145    0.0000    0.0000 O   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
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.8876    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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  6  4  1  0  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  1  0  0  0 
  7 12  1  1  0  0  0 
 13  7  1  0  0  0  0 
 10 14  2  0  0  0  0 
 12 15  2  0  0  0  0 
 13 16  1  1  0  0  0 
 13 17  1  0  0  0  0 
 18 15  1  0  0  0  0 
 18 19  1  6  0  0  0 
  6  9  1  0  0  0  0 
 12 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:209388

> <NAME>
12,13-dedihydroversiol

> <STAR>
2

> <IUPAC_NAME>
(4aS,8S,10S,10aS,10bR)-10-hydroxy-4a,8,10b-trimethyl-8,9,10,10a-tetrahydrobenzo[]chromen-1-one

> <FORMULA>
C16H20O3

> <MASS>
260.333

> <MONOISOTOPIC_MASS>
260.14124

> <CHARGE>
0

> <SMILES>
O=C1C=CO[C@@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3O)C=C2)C)C

> <INCHI>
InChI=1S/C16H20O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4-8,10,12,14,17H,9H2,1-3H3/t10-,12+,14-,15+,16-/m1/s1

> <INCHIKEY>
SLFJNCYZBMUTFR-ZZIHQOKHSA-N

$$$$