213821
  CDK     0602212312

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.3798    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8087   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0 
  2 19  1  0  0  0  0 
  2 22  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:174936

> <NAME>
[8]-Paradol

> <STAR>
2

> <IUPAC_NAME>
1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <FORMULA>
C19H30O3

> <MASS>
306.446

> <MONOISOTOPIC_MASS>
306.21949

> <CHARGE>
0

> <SMILES>
O=C(CCCCCCCCC)CCC1=CC(OC)=C(O)C=C1

> <INCHI>
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

> <INCHIKEY>
TYQRTQZWHUXDLG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
27113-23-1

> <CHEMIDPLUS>
27113-23-1

$$$$