Molecule FYI-1010798

A

Molecule Summary:

ID: FYI-1010798
Names:
InChIKey: VLXJANUFVJNWKB-IDBRTZOQSA-N
SMILES: CC[C@@H]3C[C@H]1CC[C@H](O1)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O3

Received at FYIcenter.com on: 2024-07-15

Molecule ID: FYI-1010798 Edit

Molecule Structure InChIKey: VLXJANUFVJNWKB-IDBRTZOQSA-N

Molecule Structure SMILES String: CC[C@@H]3C[C@H]1CC[C@H](O1)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010798
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    4.6843    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975    5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554    5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554    6.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    6.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    6.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1710    5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    5.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265    7.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    2.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  8  9  1  6  0  0  0
  5  9  1  1  0  0  0
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 19 20  1  1  0  0  0
 16 20  1  6  0  0  0
 21 19  1  0  0  0  0
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 23 22  2  0  0  0  0
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 24  3  1  0  0  0  0
 21 25  1  1  0  0  0
 14 26  1  1  0  0  0
 10 27  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010798-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
   -2.0379   -0.1910    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.0333    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.8677   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.1614    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    3.6830   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -4.0087    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    0.8283    0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6533   -1.3196   -0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8244    1.0017   -0.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1013   -0.9094    1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3432    0.2683    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.7473   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    0.3049   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.4651    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    2.1210   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -2.0109   -1.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2476    2.6967    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3405   -2.8314    0.9460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9189    2.4893   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9461   -2.6109    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1948👍, 0💬