34 35  0  0  1  0  0  0  0  0999 V2000
   11.2169  -13.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2169  -12.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4531  -14.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481  -14.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4531  -11.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481  -11.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6278  -13.9277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8120  -13.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481  -16.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6278  -12.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120  -12.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481  -10.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8763  -14.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6278  -15.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820  -14.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820  -11.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0633  -14.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2810  -14.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5172  -14.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7226  -14.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5599  -12.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9466  -14.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1276  -14.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3635  -14.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5568  -14.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3635  -12.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7684  -14.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9494  -14.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1733  -14.1969    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1733  -12.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3665  -14.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116  -12.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463  -11.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063  -14.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  1     0  0
  7 14  1  0     0  0
  8 15  1  0     0  0
 11 16  1  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 19 21  1  6     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 24 26  1  6     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 29 31  1  0     0  0
  7 10  1  0     0  0
  8 11  2  0     0  0
 16 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
  1  3  1  0     0  0
 32 34  2  0     0  0
M  END
> <ID>
CHEBI:32321

> <NAME>
alpha-Tocopherol acetate

> <STAR>
2

> <SYNONYM>
Vitamin E acetate; Tocopherol acetate; D-alpha-Tocopherol acetate; contopheron; alpha-tocopherol acetate, dl-; alpha-Tocopherol acetate; alfacol; .alpha.-tocopherol acetate, dl-; .ALPHA.-TOCOPHEROL ACETATE, D-; .ALPHA.-TOCOPHEROL ACETATE; (+)-alpha-tocopherol acetate

> <FORMULA>
C31H52O3

> <MASS>
472.744

> <MONOISOTOPIC_MASS>
472.39165

> <CHARGE>
0

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1

> <INCHI>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

> <INCHIKEY>
ZAKOWWREFLAJOT-CEFNRUSXSA-N

> <CAS_REGISTRY_NUMBER>
7695-91-2

> <KEGG_COMPOUND_ACCESSION>
C13202

> <KEGG_DRUG_ACCESSION>
D01735

$$$$