Ketcher 06121511072D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   18.4707  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707  -12.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3381  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2054  -12.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2054  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3381  -11.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6033  -11.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0862  -11.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3381  -14.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0862  -13.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9484  -12.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0860  -14.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6033  -13.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -12.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8986  -13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0465  -12.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8984  -14.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8134  -13.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6891  -12.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5640  -13.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4307  -12.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4313  -11.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5564  -11.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6897  -11.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2738  -11.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  5  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
  2 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
 11 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 19 24  1  0     0  0
 22 25  1  0     0  0
M  END
> <ID>
CHEBI:80489

> <NAME>
desmethylxanthohumol

> <DEFINITION>
A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6'  and a 3-methylbut-2-en-1-yl group at position 3'.

> <STAR>
3

> <SYNONYM>
desmethylxanthohumol

> <IUPAC_NAME>
(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <FORMULA>
C20H20O5

> <MASS>
340.36980

> <MONOISOTOPIC_MASS>
340.13107

> <CHARGE>
0

> <SMILES>
CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O

> <INCHI>
InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+

> <INCHIKEY>
FUSADYLVRMROPL-UXBLZVDNSA-N

> <CAS_REGISTRY_NUMBER>
115063-39-3

> <REAXYS_REGISTRY_NUMBER>
6233194

> <CHEMIDPLUS>
115063-39-3

> <KEGG_COMPOUND_ACCESSION>
C16416

> <KNAPSACK_ACCESSION>
C00035575

> <PUBMED_CITATION>
21912858; 23947133

$$$$