CDK     1030232201

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.9252    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.0770    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
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 O   0  0  0  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
    0.6919   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -1.2712    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
   -0.7438   -2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  1  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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  1  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 14 12  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 16  1  1  0  0  0 
 17 14  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  6  0  0  0 
 18 20  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:211417

> <NAME>
Neovasifuranone B

> <STAR>
2

> <IUPAC_NAME>
(2S)-5-ethyl-2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-4-(hydroxymethyl)-2-methyluran-3-one

> <FORMULA>
C16H26O4

> <MASS>
282.380

> <MONOISOTOPIC_MASS>
282.18311

> <CHARGE>
0

> <SMILES>
O=C1C(=C(CC)O[C@]1(/C=C(/[C@@H](O)[C@H](CC)C)\C)C)CO

> <INCHI>
InChI=1S/C16H26O4/c1-6-10(3)14(18)11(4)8-16(5)15(19)12(9-17)13(7-2)20-16/h8,10,14,17-18H,6-7,9H2,1-5H3/b11-8+/t10-,14-,16-/m0/s1

> <INCHIKEY>
SMULVQLXQOAZLH-QKVBFUPUSA-N

$$$$