CDK     1030232201

 31 33  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  2  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
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -1.5620    0.0000 C   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
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -1.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.7125    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 
  2  4  1  0  0  0  0 
  5  3  1  1  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  6  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  1  0  0  0 
 14 12  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 14  1  0  0  0  0 
 14 17  1  0  0  0  0 
 14 18  1  1  0  0  0 
 16 19  1  6  0  0  0 
 17 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  2  0  0  0  0 
 24 27  2  0  0  0  0 
 24 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
 29 31  1  0  0  0  0 
 11 12  2  0  0  0  0 
 15 16  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:214300

> <NAME>
Myrothecisin C

> <STAR>
2

> <IUPAC_NAME>
[(2S,5R,6R,8aR)-5-[[3-ormyl-2,6-dihydroxy-4-(hydroxymethyl)phenyl]methyl]-1,1,5,6-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-2-yl] acetate

> <FORMULA>
C25H34O6

> <MASS>
430.541

> <MONOISOTOPIC_MASS>
430.23554

> <CHARGE>
0

> <SMILES>
O=C(O[C@@H]1C([C@H]2C([C@@]([C@H](C)CC2)(CC3=C(O)C(=C(CO)C=C3O)C=O)C)=CC1)(C)C)C

> <INCHI>
InChI=1S/C25H34O6/c1-14-6-7-19-20(8-9-22(24(19,3)4)31-15(2)28)25(14,5)11-17-21(29)10-16(12-26)18(13-27)23(17)30/h8,10,13-14,19,22,26,29-30H,6-7,9,11-12H2,1-5H3/t14-,19-,22+,25-/m1/s1

> <INCHIKEY>
XULYKWDONUXBJD-JYMQEWJJSA-N

$$$$