CDK     1030232201

 19 20  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
    0.7144    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  0  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
    2.1434   -1.6500    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
    2.1434   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -3.7125    0.0000 C   0  0  2  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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1250    0.0000 C   0  0  0  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
   -1.4290   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  8  6  1  1  0  0  0 
  7  9  1  0  0  0  0 
 10  8  1  0  0  0  0 
 11  8  1  0  0  0  0 
 12 10  1  0  0  0  0 
 11 13  1  6  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  1  0  0  0 
 13 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 10  9  1  1  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:214163

> <NAME>
Trichocadinin J

> <STAR>
2

> <IUPAC_NAME>
methyl (4aS,5R,8R,8aR)-8-(hydroxymethyl)-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-chromene-3-carboxylate

> <FORMULA>
C15H24O4

> <MASS>
268.353

> <MONOISOTOPIC_MASS>
268.16746

> <CHARGE>
0

> <SMILES>
O=C(OC)C1=C[C@H]2[C@H]([C@H](CC[C@@H]2C(C)C)CO)OC1

> <INCHI>
InChI=1S/C15H24O4/c1-9(2)12-5-4-10(7-16)14-13(12)6-11(8-19-14)15(17)18-3/h6,9-10,12-14,16H,4-5,7-8H2,1-3H3/t10-,12-,13-,14+/m1/s1

> <INCHIKEY>
YZLDOIXXMJWGNH-ZRJCITRHSA-N

$$$$