CDK     1029232201

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.0000    0.0000 O   0  0  0  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    0.0000    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
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1687   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    1.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5432    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8932   -2.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.4045    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 
  5  3  1  6  0  0  0 
  6  5  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 11  7  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
  9 15  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 18 14  1  0  0  0  0 
 16 19  1  1  0  0  0 
 16 20  1  0  0  0  0 
 17 21  2  0  0  0  0 
 18 22  1  1  0  0  0 
 11  8  1  6  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:202792

> <NAME>
7alpha-Acetoxydeacetylbotryenedial

> <STAR>
2

> <IUPAC_NAME>
[(1R,2R,3aR,4S,6R)-1,7-diormyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate

> <FORMULA>
C17H24O5

> <MASS>
308.374

> <MONOISOTOPIC_MASS>
308.16237

> <CHARGE>
0

> <SMILES>
O=C(O[C@H]1[C@@](C2=C(C=O)[C@H](C)C[C@@H]([C@H]2C1(C)C)O)(C=O)C)C

> <INCHI>
InChI=1S/C17H24O5/c1-9-6-12(21)14-13(11(9)7-18)17(5,8-19)15(16(14,3)4)22-10(2)20/h7-9,12,14-15,21H,6H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1

> <INCHIKEY>
LOZDGOGEQSPGNS-RTNSRKOKSA-N

$$$$