Molecule Editor

Molecule ID: FYI-1016450 Edit

Molecule Structure InChIKey: WIWLLQKYCPDRBH-DYLHUKMJSA-N

Molecule Structure SMILES String: C=C[C@@](C)(/C=C/c1ccc(OC)c(O)c1)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016450
FYIcenter.com

 20 20  0  0  1  0  0  0  0  0999 V2000
   12.1243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 11  1  0  0  0  0
  6 20  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016450-3D
FYIcenter.com

 40 40  0  0  1  0  0  0  0  0999 V2000
    1.4674   -0.6390    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.0816    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.7559   -1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6932   -2.2627   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -0.1229   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.4981   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    1.0613   -4.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.5668   -5.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.0709   -6.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    2.0694   -6.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.6243   -7.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.0817   -8.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    2.5644   -5.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    3.5451   -5.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    2.0728   -4.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -0.6291   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    0.8051   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    0.8281   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -0.1541   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.0890   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -0.0315    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -1.6916    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.9915    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -2.4324   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -2.8066   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -2.7274   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.2297   -3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.5893   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.2355   -5.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.6491   -7.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.5753   -9.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    1.0088   -8.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    2.2882   -8.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    3.7261   -6.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    2.4795   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.1784   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.1364    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    1.3654   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.3161   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.7787   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$