Molecule FYI-1006513

A

Molecule Summary:

ID: FYI-1006513
Names:
InChIKey: ZDGYEYUTPNFUFZ-RRLIJXGGSA-N
SMILES: C[C@H]1C=CC[C@H](COC(=O)C(C)(C)C)[C@H]1CCC(O)CC(O)CC(=O)O

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006513 Edit

Molecule Structure InChIKey: ZDGYEYUTPNFUFZ-RRLIJXGGSA-N

Molecule Structure SMILES String: C[C@H]1C=CC[C@H](COC(=O)C(C)(C)C)[C@H]1CCC(O)CC(O)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006513
FYIcenter.com

 26 26  0  0  1  0  0  0  0  0999 V2000
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 23 21  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006513-3D
FYIcenter.com

 60 60  0     1  0  0  0  0  0999 V2000
   -0.8262    1.9545    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -4.2868    1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -2.7128   -1.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    2.8157    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    0.1227    0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -0.3596   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986   -0.5555   -0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7631    0.5994    0.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5206   -1.3002   -0.7597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3246   -1.5195    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.6018   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6054    1.3474    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -0.3398   -1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    0.9574   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -2.2919    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -3.4666    0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5170   -2.7768    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.9075   -0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2657    2.6748    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.2787   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -1.2864    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    4.2150   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    4.0870    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
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  2 47  1  0  0  0  0
  3 19  1  0  0  0  0
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  4 20  2  0  0  0  0
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  6 26  2  0  0  0  0
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 25 58  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1716👍, 0💬