CDK     1018121544

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.9165  -11.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2043  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002  -12.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880  -11.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -13.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3493  -11.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880  -13.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758  -11.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0615  -11.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737  -11.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9165  -10.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2022  -11.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7778  -10.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4900  -11.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3493  -10.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9186  -11.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0615  -10.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838  -10.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942  -10.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595  -13.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144  -12.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6308  -11.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -9.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -9.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -9.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  2  0  0  0  0 
  6  2  2  0  0  0  0 
  7  5  1  0  0  0  0 
  8  3  1  0  0  0  0 
  9  4  2  0  0  0  0 
 10  6  1  0  0  0  0 
 11  8  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  2  0  0  0  0 
 14  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 12  1  0  0  0  0 
 18  8  1  0  0  0  0 
 19 15  2  0  0  0  0 
 20 18  2  0  0  0  0 
 21  6  1  0  0  0  0 
 22 16  1  0  0  0  0 
 23 14  1  0  0  0  0 
 24 19  1  0  0  0  0 
 25 19  1  0  0  0  0 
  7  4  1  0  0  0  0 
 14 10  2  0  0  0  0 
 16 12  2  0  0  0  0 
 27 26  1  0  0  0  0 
 28 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:69750

> <NAME>
isowighteone hydrate

> <DEFINITION>
A natural product found in Ficus mucuso.

> <STAR>
2

> <SYNONYM>
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one hydrate

> <FORMULA>
C20H20O6

> <MASS>
356.36920

> <MONOISOTOPIC_MASS>
356.12599

> <CHARGE>
0

> <SMILES>
[H]O[H].CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O

> <INCHI>
InChI=1S/C20H18O5.H2O/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24;/h3,5-10,21-23H,4H2,1-2H3;1H2

> <INCHIKEY>
WFALQMZTKNBBMO-UHFFFAOYSA-N

> <PUBMED_CITATION>
21619045

$$$$