Molecule FYI-1006184

A

Molecule Summary:

ID: FYI-1006184
Names:
InChIKey: CWVRJTMFETXNAD-DUXPYHPUSA-N
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC2CC(O)(C(=O)O)CC(O)C2O

Received at FYIcenter.com on: 2023-11-30

Molecule ID: FYI-1006184 Edit

Molecule Structure InChIKey: CWVRJTMFETXNAD-DUXPYHPUSA-N

Molecule Structure SMILES String: O=C(/C=C/c1ccc(O)c(O)c1)OC2CC(O)(C(=O)O)CC(O)C2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006184
FYIcenter.com

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.0164    5.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    6.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    5.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    7.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387   13.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535   11.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3942    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0164    6.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4313    6.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    9.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   11.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    7.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    9.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461   13.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2609   11.1536    0.0000 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
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  4 15  1  0  0  0  0
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  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
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 11 26  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
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 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
$$$$

Download SDF Structure in 3D SDF:

FYI-1006184-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
   -0.9528   -1.4480    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    0.8694    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.8305   -1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -1.8466    0.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    2.4329   -1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    3.2197    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -0.2764    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    0.6222    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    0.2822   -1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.8664    0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3184   -1.0629    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4691    0.4235    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288   -0.0312   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.9426   -0.5509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6463   -1.5288   -0.5078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0453    2.2975   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2709   -0.1090    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.0058    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0144    0.4714   -0.7136 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
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  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
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 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
 13 15  1  0  0  0  0
 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
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 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
$$$$

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2023-12-29, 287👍, 0💬