Molecule Editor

Molecule ID: FYI-1016454 Edit

Molecule Structure InChIKey: ZHBMBERBNNDEDF-QKXXANFVSA-N

Molecule Structure SMILES String: C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCCC(C)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016454
FYIcenter.com

 21 21  0  0  1  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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
    2.4249    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
  9 21  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016454-3D
FYIcenter.com

 45 45  0  0  1  0  0  0  0  0999 V2000
    1.5385   -0.2122   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.0513   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.2316    0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7630    2.4151   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    1.5081    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    2.6114    2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.8195    3.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    4.1283    4.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    4.3740    5.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.3063    6.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    3.4952    7.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.0054    5.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.7631    4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.9650    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    2.1562    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    1.9013    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    3.1353    1.1698 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5425    3.5398    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    2.8602    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    2.3937    1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334    3.1598   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.1779   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8645    3.4391    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349    4.9685    3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    5.3945    5.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    4.4437    7.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    1.1807    6.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.7405    4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9042    0.0918    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    2.3934    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    3.0383    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.6414   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    1.0344    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    3.9973    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    2.7103    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    3.8644    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845    4.3768    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459    3.5130   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
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  2 24  1  0  0  0  0
  3  2  1  6  0  0  0
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  4 25  1  0  0  0  0
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  6 29  1  0  0  0  0
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 15 16  1  0  0  0  0
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 21 45  1  0  0  0  0
M  END
$$$$