CDK     1028232202

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2745   -2.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0873   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.3356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9287   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.4464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0202    0.2775    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
    2.8437    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.2032    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
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  3  6  1  6  0  0  0 
  7  4  1  1  0  0  0 
  5  8  1  6  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11  7  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  1  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  1  0  0  0 
 14 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  8 10  2  0  0  0  0 
 12 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:199711

> <NAME>
Ceriponol E

> <STAR>
2

> <IUPAC_NAME>
(3R,3aS,6R,6aS,7R)-3,7-dihydroxy-6,8,8-trimethyl-1,3,3a,4,6,6a,7,9-octahydroazuleno[4,5-c]uran-5-one

> <FORMULA>
C15H22O4

> <MASS>
266.337

> <MONOISOTOPIC_MASS>
266.15181

> <CHARGE>
0

> <SMILES>
O=C1[C@@H]([C@H]2C(CC([C@@H]2O)(C)C)=C3[C@H](C1)[C@@H](OC3)O)C

> <INCHI>
InChI=1S/C15H22O4/c1-7-11(16)4-8-10(6-19-14(8)18)9-5-15(2,3)13(17)12(7)9/h7-8,12-14,17-18H,4-6H2,1-3H3/t7-,8-,12-,13+,14+/m0/s1

> <INCHIKEY>
RUMWLXKIDSLDQM-KUCHZILPSA-N

$$$$