Marvin  04101312222D          

 19 20  0  0  0  0            999 V2000
    7.3701  -15.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9942  -15.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9729  -14.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627  -15.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165  -13.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791  -14.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259  -14.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464  -15.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146  -15.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4230  -14.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124  -13.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202  -13.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405  -12.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1509  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420  -13.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729  -16.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683  -16.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775  -14.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554  -14.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  6  0  0  0
  6 19  2  0  0  0  0
M  END
> <ID>
CHEBI:66393

> <NAME>
mimosifolenone

> <DEFINITION>
A cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines.

> <STAR>
3

> <IUPAC_NAME>
(5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one

> <FORMULA>
C16H18O3

> <MASS>
258.31230

> <MONOISOTOPIC_MASS>
258.12559

> <CHARGE>
0

> <SMILES>
CO[C@@H]1CC(=O)C=CC[C@@]1(O)\C=C/c1ccccc1

> <INCHI>
InChI=1S/C16H18O3/c1-19-15-12-14(17)8-5-10-16(15,18)11-9-13-6-3-2-4-7-13/h2-9,11,15,18H,10,12H2,1H3/b11-9-/t15-,16-/m1/s1

> <INCHIKEY>
FLWCMQWIFOAMFR-LXJJZASNSA-N

> <PUBMED_CITATION>
8991952

$$$$