Mrv0541 03261511572D          

 24 25  0  0  0  0            999 V2000
    2.4375   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -5.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -7.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -7.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -7.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -6.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -7.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2958   -7.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -7.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   -7.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667   -6.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  2  0  0  0  0
 10 17  1  0  0  0  0
 11  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 14  1  0  0  0  0
 20 14  2  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  2  0  0  0  0
M  END
> <ID>
CHEBI:70703

> <NAME>
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one

> <DEFINITION>
A  diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis.

> <STAR>
3

> <IUPAC_NAME>
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

> <FORMULA>
C20H22O4

> <MASS>
326.38630

> <MONOISOTOPIC_MASS>
326.15181

> <CHARGE>
0

> <SMILES>
COc1cc(CCC(=O)\C=C\CCc2ccc(O)cc2)ccc1O

> <INCHI>
InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+

> <INCHIKEY>
JYHZFCAVESZNKO-HWKANZROSA-N

> <REAXYS_REGISTRY_NUMBER>
3562086

$$$$