Marvin  12061214302D          

 25 26  0  0  0  0            999 V2000
   -4.8639   -8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -9.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -9.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367   -8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799   -9.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -8.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -8.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -8.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -8.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -7.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -8.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -7.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -8.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -9.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -9.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -9.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -7.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317   -8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  2  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 10 11  1  0  0  0  0
 20 23  1  0  0  0  0
  5  6  2  0  0  0  0
 21 24  1  0  0  0  0
 10 12  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:65737

> <NAME>
demethoxycurcumin

> <DEFINITION>
A β-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior.

> <STAR>
3

> <SYNONYM>
feruloyl-p-hydroxycinnnamoylmethane; demethoxycurcumin; curcuminII; BHCFM; 4-hydroxycinnamoyl(feruloyl)methane; 4-hydroxycinnamoyl(feroyl)methane; (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione; (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

> <IUPAC_NAME>
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

> <FORMULA>
C20H18O5

> <MASS>
338.35390

> <MONOISOTOPIC_MASS>
338.11542

> <CHARGE>
0

> <SMILES>
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O

> <INCHI>
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

> <INCHIKEY>
HJTVQHVGMGKONQ-LUZURFALSA-N

> <CAS_REGISTRY_NUMBER>
22608-11-3

> <REAXYS_REGISTRY_NUMBER>
5589254

> <CHEMIDPLUS>
24939-17-1

> <KEGG_COMPOUND_ACCESSION>
C17742

> <METACYC_ACCESSION>
CPD-12187

> <PUBMED_CITATION>
12059141; 15730265; 17553917; 18449507; 18826228; 19818349; 22454662; 22552297

$$$$