CDK     1029232200

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.4304   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    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
    5.0014   -1.6500    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
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -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
    2.8579   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    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
  1  2  1  0  0  0  0 
  2  3  2  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 
  5  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9  8  1  0  0  0  0 
  9 10  1  1  0  0  0 
 11  9  1  0  0  0  0 
 11 12  1  1  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:202086

> <NAME>
Guaymasol

> <STAR>
2

> <IUPAC_NAME>
(2R,3R)-1-(4-hydroxyphenyl)-5-methylhexane-2,3-diol

> <FORMULA>
C13H20O3

> <MASS>
224.300

> <MONOISOTOPIC_MASS>
224.14124

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H20O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12-16H,7-8H2,1-2H3/t12-,13-/m1/s1

> <INCHIKEY>
LHDXOPVIYBILPG-CHWSQXEVSA-N

$$$$