CDK     1030232203

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4290   -1.2375    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
    0.7145    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  0  0  0  0  0  0  0  0  0  0
    2.1435    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
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    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
   -1.4290   -0.4125    0.0000 C   0  0  0  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   -1.6500    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
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7126    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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 15  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:226616

> <NAME>
1-(4-(3-hydroxy-5-(hydroxymethyl)phenoxy)-2-methoxy-6-methylphenyl)-3-methylbut-3-en-2-one

> <STAR>
2

> <IUPAC_NAME>
1-[4-[3-hydroxy-5-(hydroxymethyl)phenoxy]-2-methoxy-6-methylphenyl]-3-methylbut-3-en-2-one

> <FORMULA>
C20H22O5

> <MASS>
342.391

> <MONOISOTOPIC_MASS>
342.14672

> <CHARGE>
0

> <SMILES>
O=C(C(=C)C)CC1=C(OC)C=C(OC2=CC(O)=CC(=C2)CO)C=C1C

> <INCHI>
InChI=1S/C20H22O5/c1-12(2)19(23)10-18-13(3)5-16(9-20(18)24-4)25-17-7-14(11-21)6-15(22)8-17/h5-9,21-22H,1,10-11H2,2-4H3

> <INCHIKEY>
HKTJZTDDLVEWTC-UHFFFAOYSA-N

$$$$