CDK     1030232203

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1435    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
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   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
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    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
    0.7145   -1.6500    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4125    0.0000 C   0  0  0  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
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739   -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 
  4  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  7  9  1  1  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:227224

> <NAME>
Pseudohygrophorone B(12)

> <STAR>
2

> <IUPAC_NAME>
(4S,5S,6R)-5-dodecyl-4,5,6-trihydroxycyclohex-2-en-1-one

> <FORMULA>
C18H32O4

> <MASS>
312.450

> <MONOISOTOPIC_MASS>
312.23006

> <CHARGE>
0

> <SMILES>
O=C1C=C[C@H](O)[C@@]([C@H]1O)(O)CCCCCCCCCCCC

> <INCHI>
InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3/t16-,17-,18-/m0/s1

> <INCHIKEY>
LGOYOMBWODTOJH-BZSNNMDCSA-N

$$$$