CDK     1030232200

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.9519    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9519    2.9684    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
    0.3020    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    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  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   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
   -0.7144   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    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
   -0.7144   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 C   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
   -1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
 11  8  1  6  0  0  0 
  9 12  1  1  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 15 11  1  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 18 15  1  0  0  0  0 
 15 19  1  0  0  0  0 
 15 20  1  6  0  0  0 
 17 21  1  0  0  0  0 
 22 18  1  0  0  0  0 
 19 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  1  6  0  0  0 
 25 27  1  0  0  0  0 
  7  6  1  6  0  0  0 
  7  9  1  0  0  0  0 
 18 21  1  6  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:209821

> <NAME>
Myrothecol C

> <STAR>
2

> <IUPAC_NAME>
(1R,5S,6R)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <FORMULA>
C22H32O5

> <MASS>
376.493

> <MONOISOTOPIC_MASS>
376.22497

> <CHARGE>
0

> <SMILES>
O=C1C=C([C@H](O)[C@@H]2[C@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC[C@]4(CO)C)C)CO

> <INCHI>
InChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h9,15-16,18-19,23-24,26H,1,4-8,10-12H2,2-3H3/t15-,16-,18-,19+,20-,21+,22-/m0/s1

> <INCHIKEY>
VUZUKTHJOMFUTI-XKFBSPQISA-N

$$$$