Molecule FYI-1003616

A

Molecule Summary:

ID: FYI-1003616
Names:
InChIKey: WOJUADLWIFTNGN-UTONKHPSSA-N
SMILES: CCC(=O)OC[C@H](COP(=O)(O[Na])OCC[N+](C)(C)C)OC(=O)CC

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003616 Edit

Molecule Structure InChIKey: WOJUADLWIFTNGN-UTONKHPSSA-N

Molecule Structure SMILES String: CCC(=O)OC[C@H](COP(=O)(O[Na])OCC[N+](C)(C)C)OC(=O)CC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003616
FYIcenter.com

 25 24  0  0  1  0  0  0  0  0999 V2000
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4457    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 18 15  1  0  0  0  0
  5 19  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003616-3D
FYIcenter.com

 53 52  0  0  1  0  0  0  0  0999 V2000
    4.4453   -0.9494    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.2219    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.0514    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    0.4372    1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417    0.7414   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    1.9660   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3333    3.1130   -0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8034    3.2876   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    4.5515    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    4.6861    1.0889 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8840    4.0786    2.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    6.3544    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    7.0735   -0.4613 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    4.7506    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    5.9034    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    5.9805    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    7.2523    1.4284 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1669    7.3761    2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    8.4588    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    7.2420    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    4.2905   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    5.0423    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    4.7128    1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9204   -1.9065    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.4797    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.2754    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.9163    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -1.7026    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600    2.1771   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.9155   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5205    2.8915    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    3.3135   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    2.4412    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    6.7767    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    5.9373    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7412    6.8965   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
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  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7 33  1  1  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
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 19 43  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 49  1  0  0  0  0
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 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
$$$$

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2023-07-29, 3354👍, 0💬