Molecule FYI-1008254

A

Molecule Summary:

ID: FYI-1008254
Names:
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008254 Edit

Molecule Structure InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N

Molecule Structure SMILES String: C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Download SDF Download SVG Structure in 2D SDF:

FYI-1008254
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
   12.1645    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587    3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211    3.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056    1.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528    1.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720    3.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    5.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    3.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    5.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    7.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411    7.0232    0.0000 C   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
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 10 17  1  1  0  0  0
 14 18  1  6  0  0  0
  7 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
  6 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008254-3D
FYIcenter.com

 55 58  0     1  0  0  0  0  0999 V2000
   -2.0783   -0.5840   -1.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.8367    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -0.3740    0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.8635   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    0.9289   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -0.1372    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -0.8852    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    0.2705   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.1517   -0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6213    0.1036    0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6774    1.5972   -0.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9681    1.1533    1.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1555   -0.4616    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0470    2.6035    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.6177   -1.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1030   -1.3038    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9464   -2.4793   -0.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4864   -2.4843   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.9573   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4636    1.1842    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    3.0177   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -3.9099   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.3470    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    0.4017   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6977   -0.2686    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2338    0.0526    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    3.6233   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.4211    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3033    3.5098   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    3.6525   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -4.4648   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -3.9084   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -4.4482    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    1.4561   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -0.0696   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5259   -0.8497    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
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  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
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 17 38  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
$$$$

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2024-07-11, 970👍, 0💬