Molecule FYI-1006113

A

Molecule Summary:

ID: FYI-1006113
Names:
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006113 Edit

Molecule Structure InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

Molecule Structure SMILES String: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006113
FYIcenter.com

 26 27  0  0  1  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    9.6996    5.6000    0.0000 C   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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006113-3D
FYIcenter.com

 42 43  0     1  0  0  0  0  0999 V2000
    0.9792   -1.1027   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0743    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    3.6377   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    3.6203    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -3.6967   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.4360    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.5661    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    2.0029   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.2373   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.7990   -0.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547    0.0644   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.2592   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.0397    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -3.2672   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    2.4616   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    1.2420    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.4530    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.5323    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.1549    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.7027   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.9087    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -0.1519    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    0.5652   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    0.5716    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.2883   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.2916   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.9585   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -1.0833   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.6722    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.2620   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.8985    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    1.2207    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    0.0724   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -1.6864    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -0.7086    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.5761   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    1.8418   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -5.0234    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.4495   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204    3.4199    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766    1.1169    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    2.4366   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-03, 2103👍, 0💬