Molecule FYI-1006183

A

Molecule Summary:

ID: FYI-1006183
Names:
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-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: 2023-11-30

Molecule ID: FYI-1006183 Edit

Molecule Structure InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-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-1006183
FYIcenter.com

 25 26  0  0  1  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 O   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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   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 O   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
    0.0000    2.8000    0.0000 O   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
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  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 15  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 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  1  0  0  0
 23  4  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006183-3D
FYIcenter.com

 43 44  0     1  0  0  0  0  0999 V2000
   -1.0078    1.4574    0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.0402    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.1535   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.5258    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5621   -1.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.4529    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.4509    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.7287    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.0879   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.0453   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3597    1.0217    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3870   -0.4889    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.2847   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7612   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6808    1.2292   -0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664   -2.4871   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8730    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.8376    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2951    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1919    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7279    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0167   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.8255    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.9192   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.0019   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8614   -0.6920   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7430   -0.6412   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.4587   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.6690   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    1.7504   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.4850    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    3.4687   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.1873    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -3.4866   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2402   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.1181    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3748    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.7621   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5666   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4590    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9577   -1.0915 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
 11 14  1  0  0  0  0
 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
 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

2023-12-29, 1034👍, 0💬