CDK     1030232201

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  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
   -2.1434    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  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  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
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   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
   -1.4290    1.2375    0.0000 C   0  0  1  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
   -1.4290    2.0625    0.0000 O   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  1  0  0  0 
  3  5  2  0  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  5  1  0  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  0  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  6  0  0  0 
  8 16  1  0  0  0  0 
 17 10  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
  6  8  1  0  0  0  0 
 12 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:213032

> <NAME>
Ustusol B

> <STAR>
2

> <IUPAC_NAME>
(4R,4aS,6R,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one

> <FORMULA>
C15H24O4

> <MASS>
268.353

> <MONOISOTOPIC_MASS>
268.16746

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14+,15-/m1/s1

> <INCHIKEY>
MMMVWBXLRFTTSV-UEEZHKSASA-N

$$$$