CDK     1030232201

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.8666    1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.8405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0126    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2148    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7577    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.3915    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
    1.4911    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.8246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5562    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -1.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.8224    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  1  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  7 10  1  1  0  0  0 
  7 11  1  0  0  0  0 
 12  7  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 12 17  1  6  0  0  0 
 14 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  8 11  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:216949

> <NAME>
Morelsin E

> <STAR>
2

> <IUPAC_NAME>
(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[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(C2)(C)C)=C3[C@](C1)(O)[C@H](OC3)O)C

> <INCHI>
InChI=1S/C15H22O4/c1-8-9-4-14(2,3)5-10(9)11-7-19-13(17)15(11,18)6-12(8)16/h8-9,13,17-18H,4-7H2,1-3H3/t8-,9+,13-,15-/m0/s1

> <INCHIKEY>
RIDAOAPZEDGSAU-YPSFTXJRSA-N

$$$$