CDK     1030232201

 25 26  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  2  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
   -2.1307   -0.6900    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
    0.6919   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.4045    0.0000 C   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
   -2.1307   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    3.5723    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
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0000    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 
  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  1  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  5  7  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:211436

> <NAME>
(+/-)-ganotheaecolumol C

> <STAR>
2

> <IUPAC_NAME>
2,5-dihydroxy-2-[(4E,8E)-10-hydroxy-5,9-dimethyldeca-4,8-dienyl]-1-benzouran-3-one

> <FORMULA>
C20H26O5

> <MASS>
346.423

> <MONOISOTOPIC_MASS>
346.17802

> <CHARGE>
0

> <SMILES>
O=C1C2=C(C=CC(=C2)O)O[C@@]1(O)CCC/C=C(/CC/C=C(/CO)\C)\C

> <INCHI>
InChI=1S/C20H26O5/c1-14(7-5-8-15(2)13-21)6-3-4-11-20(24)19(23)17-12-16(22)9-10-18(17)25-20/h6,8-10,12,21-22,24H,3-5,7,11,13H2,1-2H3/b14-6+,15-8+/t20-/m0/s1

> <INCHIKEY>
OQZUHLHZZSDZKQ-KKPIFNFHSA-N

$$$$