Molecule FYI-1006879

A

Molecule Summary:

ID: FYI-1006879
Names:
InChIKey: CWVRJTMFETXNAD-KJOPMHRFSA-N
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]2C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]2O

Received at FYIcenter.com on: 2024-01-22

Molecule ID: FYI-1006879 Edit

Molecule Structure InChIKey: CWVRJTMFETXNAD-KJOPMHRFSA-N

Molecule Structure SMILES String: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]2C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006879
FYIcenter.com

 25 26  0  0  1  0  0  0  0  0999 V2000
    8.4581    4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3639    3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458    5.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472    2.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405    3.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    3.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988    4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 17  1  0  0  0  0
 10  2  1  6  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006879-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
   -0.9679    1.4031    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.8228   -1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    3.1412    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    1.7126   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -2.7542    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -3.2945   -0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    0.5565   -2.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -0.3695   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -0.4701    1.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -0.9816   -0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3316    1.0267   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4453   -0.4960   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -0.2393    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.7285    0.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6446    1.2836    0.8327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9427   -2.4615    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    0.8677   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    0.7230   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.2242   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.0419   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.0782   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.0067    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -0.2517   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -0.1802    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -0.3026    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7693    1.5289    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.7674    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -1.0350   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5046   -3.7178    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    1.0561    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -0.0685   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.0383   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.0620    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -0.2228    2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -0.4825   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939   -0.4806    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
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 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 1770👍, 0💬