Mrv0541 03261511482D          

 22 23  0  0  0  0            999 V2000
    7.4338   -6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502   -6.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   -5.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -7.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   -7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -6.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2824   -6.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -7.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -7.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -6.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -7.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -6.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -7.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -7.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  2  0  0  0  0
 17 14  2  0  0  0  0
 18 20  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
  9 15  2  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <ID>
CHEBI:70702

> <NAME>
1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one

> <DEFINITION>
A  diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis.

> <STAR>
3

> <IUPAC_NAME>
(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

> <FORMULA>
C19H18O3

> <MASS>
294.34440

> <MONOISOTOPIC_MASS>
294.12559

> <CHARGE>
0

> <SMILES>
Oc1ccc(CCC(=O)\C=C\C=C\c2ccc(O)cc2)cc1

> <INCHI>
InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+

> <INCHIKEY>
QIROPQQWKBMABC-ZPUQHVIOSA-N

> <REAXYS_REGISTRY_NUMBER>
8783234

$$$$