NP-MRD: Showing NP-Card for Fumonisin FP2 (NP0023285)

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Record Information

Version

2.0

Created at

2021-01-06 08:23:23 UTC

Updated at

2021-07-15 17:41:21 UTC

NP-MRD ID

NP0023285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumonisin FP2

Provided By

NPAtlas

Description

Fumonisin FP2, also known as fumonisin FP(2), belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Fumonisin FP2 is found in Fusarium. Based on a literature review very few articles have been published on Fumonisin FP2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

117117  0  0  0  0            999 V2000
   -7.2244   -1.1197    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -0.6265    3.0046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9371   -1.2932    2.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1522   -1.1703    1.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8478    0.2606    1.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0705    0.8516    2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    0.2988    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7175   -0.4015   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.5656   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.9425   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -2.3035   -2.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5440   -3.5425   -2.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8184   -4.7121   -1.7757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1787   -4.5918   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -4.1121    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -5.0022   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8477   -3.2821   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342   -2.1101   -1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -4.3423   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.7337   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9412    1.9129   -1.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4983    1.5168   -1.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1505    2.2968   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.7595   -2.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6171    1.4881   -2.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0459    0.0834   -2.4814 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5151   -0.1728   -2.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2659    0.7081   -1.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7706    0.4999   -1.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1926   -0.8825   -1.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7789   -1.2227   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -1.1741   -1.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6027   -0.2982   -0.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4731    1.0570   -1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472   -0.5732    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8671    0.4868    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715   -1.8457    0.7464 N   0  3  0  0  0  4  0  0  0  0  0  0
   10.7794   -2.0675    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464   -3.2734    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885   -4.2706    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453   -4.0564    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963   -5.0667    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -2.8224    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    2.2953   -0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    3.3853    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    3.8540    0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9741    3.8548   -0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4066    4.8630    0.8701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4519    4.1516    2.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8193    5.0089    3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    6.2293    3.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    4.3632    4.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7323    5.3770    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105    4.9224   -0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3561    6.3526    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   -0.9784    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7498   -0.9282    3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017    0.4672    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3218   -0.8577    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -1.6586    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.7345    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.8132    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    1.0482    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    0.1310    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.8246    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.1541    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.5867   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.6108   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -3.9023   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -5.5626   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0271    2.9456   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.2632   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.4559   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.2384   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.7510    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    3.3393   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    1.1483   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.8321   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    1.6525   -3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    2.2545   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.2619   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.5919   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.0879   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -1.2454   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.6445   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.7755   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    0.8434   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    1.2151   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.5691   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.4139    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   -1.0296   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -2.2216   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -0.5548   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    1.1725   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.5032    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    0.8230    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.3785    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    0.0857    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170   -1.2712   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319   -3.4238   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307   -5.2189    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   -5.1588    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -2.6675    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    4.4386   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178    3.0312   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    5.6578    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556    3.2608    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    3.6996    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351    4.6070    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633    7.2562    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  1 56  1  0  0  0  0
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  2 59  1  0  0  0  0
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  6 68  1  0  0  0  0
  7 69  1  1  0  0  0
 11 70  1  0  0  0  0
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 12 72  1  6  0  0  0
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 19 76  1  0  0  0  0
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 33100  1  6  0  0  0
 34101  1  0  0  0  0
 35102  1  1  0  0  0
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 40108  1  0  0  0  0
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 47112  1  0  0  0  0
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 49114  1  0  0  0  0
 49115  1  0  0  0  0
 52116  1  0  0  0  0
 55117  1  0  0  0  0
M  CHG  1  37   1
M  END

     RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
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   -6.2650   -0.6265    3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371   -1.2932    2.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -1.1703    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0705    0.8516    2.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    0.2988    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7175   -0.4015   -0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.5656   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -1.9425   -1.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5440   -3.5425   -2.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8184   -4.7121   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -4.5918   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -4.1121    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8477   -3.2821   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342   -2.1101   -1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -4.3423   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.7337   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9412    1.9129   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    1.5168   -1.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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  9 10  2  0
  9 11  1  0
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 14 16  1  0
 12 17  1  0
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  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
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 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
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 39 40  2  0
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 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
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 48 53  1  0
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 43 37  1  0
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  4 63  1  0
  4 64  1  0
  5 65  1  6
  6 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  1
 11 70  1  0
 11 71  1  0
 12 72  1  6
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 13 74  1  0
 16 75  1  0
 19 76  1  0
 20 77  1  1
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 22 80  1  1
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 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  6
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  6
 34101  1  0
 35102  1  1
 36103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 42109  1  0
 43110  1  0
 47111  1  0
 47112  1  0
 48113  1  1
 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
M  END


  Mrv1652307042108173D          

117117  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 49115  1  0  0  0  0
 52116  1  0  0  0  0
 55117  1  0  0  0  0
M  CHG  1  37   1
M  END
> <DATABASE_ID>
NP0023285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])([N+]1=C([H])C([H])=C([H])C(O[H])=C1[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO15/c1-5-6-13-25(3)37(55-36(49)21-28(39(52)53)19-34(46)47)32(54-35(48)20-27(38(50)51)18-33(44)45)17-24(2)12-9-7-8-10-14-29(41)22-31(43)26(4)40-16-11-15-30(42)23-40/h11,15-16,23-29,31-32,37,41,43H,5-10,12-14,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1/t24-,25-,26+,27+,28-,29+,31-,32-,37-/m1/s1

> <INCHI_KEY>
UJUDXXXTXOWVKA-UHFFFAOYSA-O

> <FORMULA>
C39H62NO15

> <MOLECULAR_WEIGHT>
784.9073

> <EXACT_MASS>
784.411945319

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.72969411917524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3R,5S,12R,14R,15R,16R)-15-{[(3R)-3,4-dicarboxybutanoyl]oxy}-14-{[(3S)-3,4-dicarboxybutanoyl]oxy}-3,5-dihydroxy-12,16-dimethylicosan-2-yl]-3-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4402000418615863

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.044456370661144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.458250903336037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7260633140603963

> <JCHEM_POLAR_SURFACE_AREA>
266.36999999999995

> <JCHEM_REFRACTIVITY>
196.15480000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3R,5S,12R,14R,15R,16R)-15-{[(3R)-3,4-dicarboxybutanoyl]oxy}-14-{[(3S)-3,4-dicarboxybutanoyl]oxy}-3,5-dihydroxy-12,16-dimethylicosan-2-yl]-3-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
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   -2.3688    0.1310    2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.8246    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.1541    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.5867   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -2.6108   -3.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -3.9023   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -5.5626   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -5.0601   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -5.3104    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -4.5695   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3696    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    2.9456   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    1.2632   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.4559   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.2384   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.7510    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    3.3393   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    1.1483   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.8321   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    1.6525   -3.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    2.2545   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.2619   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.5919   -3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.0879   -3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -1.2454   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    0.6445   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.7755   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    0.8434   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    1.2151   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -1.5691   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.4139    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962   -1.0296   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288   -2.2216   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093   -0.5548   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    1.1725   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.5032    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178    0.8230    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.3785    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    0.0857    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170   -1.2712   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319   -3.4238   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307   -5.2189    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   -5.1588    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0645   -2.6675    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    4.4386   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178    3.0312   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    5.6578    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556    3.2608    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    3.6996    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7351    4.6070    5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633    7.2562    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 48 53  1  0
 53 54  2  0
 53 55  1  0
 43 37  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  6
  6 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  1
 11 70  1  0
 11 71  1  0
 12 72  1  6
 13 73  1  0
 13 74  1  0
 16 75  1  0
 19 76  1  0
 20 77  1  1
 21 78  1  0
 21 79  1  0
 22 80  1  1
 23 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  6
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  6
 34101  1  0
 35102  1  1
 36103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 42109  1  0
 43110  1  0
 47111  1  0
 47112  1  0
 48113  1  1
 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.224  -1.120   1.941  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.265  -0.627   3.005  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.937  -1.293   2.994  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.152  -1.170   1.720  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.848   0.261   1.329  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.071   0.852   2.503  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.004   0.299   0.066  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.717  -0.402  -0.969  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.158  -1.566  -1.524  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.063  -1.942  -1.044  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.792  -2.304  -2.600  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.544  -3.543  -2.343  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.818  -4.712  -1.776  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.179  -4.592  -0.483  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.799  -4.112   0.493  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.870  -5.002  -0.297  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.848  -3.282  -1.652  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.234  -2.110  -1.455  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.615  -4.342  -1.239  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.837   1.734  -0.398  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.941   1.913  -1.558  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.498   1.517  -1.365  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.151   2.297  -0.246  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.168   1.760  -2.695  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.617   1.488  -2.784  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.046   0.083  -2.481  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.515  -0.173  -2.593  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.266   0.708  -1.656  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.771   0.500  -1.675  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.193  -0.883  -1.293  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.779  -1.223  -0.011  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.629  -1.174  -1.565  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.603  -0.298  -0.866  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.473   1.057  -1.163  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.847  -0.573   0.578  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.867   0.487   1.038  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.572  -1.846   0.746  0.00  0.00           N+1
HETATM   38  C   UNK     0      10.779  -2.067   0.192  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.446  -3.273   0.368  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.889  -4.271   1.113  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.645  -4.056   1.691  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.096  -5.067   2.439  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.031  -2.822   1.473  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.112   2.295  -0.606  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.621   3.385   0.107  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.861   3.854   0.962  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.974   3.855  -0.220  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.407   4.863   0.870  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.452   4.152   2.194  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.819   5.009   3.327  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.023   6.229   3.341  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.961   4.363   4.580  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.732   5.377   0.488  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.310   4.922  -0.519  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.356   6.353   1.221  0.00  0.00           O+0
HETATM   56  H   UNK     0      -6.732  -0.978   0.961  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.493  -2.168   2.043  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.147  -0.506   1.960  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.750  -0.928   3.989  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.202   0.467   3.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.989  -2.384   3.217  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.322  -0.858   3.815  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.734  -1.659   0.869  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.227  -1.734   1.812  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.776   0.813   1.232  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.860   1.048   3.289  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.369   0.131   2.968  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.643   1.825   2.284  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.048  -0.154   0.265  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.364  -1.587  -3.280  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.933  -2.611  -3.305  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.890  -3.902  -3.385  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.577  -5.563  -1.761  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.104  -5.060  -2.588  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.472  -5.310   0.584  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.545  -4.569  -1.577  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.395   2.370   0.427  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.027   2.946  -1.980  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.276   1.263  -2.434  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.466   0.456  -1.093  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.247   2.238  -0.403  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.044   1.751   0.701  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.238   3.339  -0.188  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.355   1.148  -3.465  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.034   2.832  -3.017  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.899   1.653  -3.872  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.240   2.255  -2.263  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.736  -0.262  -1.475  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.511  -0.592  -3.213  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.899  -0.088  -3.633  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.657  -1.245  -2.301  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.827   0.645  -0.640  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.114   1.776  -1.967  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.139   0.843  -2.635  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.159   1.215  -0.890  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.620  -1.569  -1.985  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.446  -0.414   0.500  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.796  -1.030  -2.667  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.829  -2.222  -1.333  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.609  -0.555  -1.365  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.680   1.173  -2.110  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.004  -0.503   1.248  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.618   0.823   2.086  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.750   1.379   0.409  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.887   0.086   1.083  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.217  -1.271  -0.396  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.432  -3.424  -0.099  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.431  -5.219   1.248  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.257  -5.159   3.453  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.065  -2.668   1.933  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.018   4.439  -1.170  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.718   3.031  -0.306  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.642   5.658   0.873  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.156   3.261   2.123  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.465   3.700   2.454  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.735   4.607   5.146  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.663   7.256   0.855  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    7   65                                             
CONECT    6    5   66   67   68                                             
CONECT    7    5    8   20   69                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   70   71                                             
CONECT   12   11   13   17   72                                             
CONECT   13   12   14   73   74                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   75                                                       
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   76                                                       
CONECT   20    7   21   44   77                                             
CONECT   21   20   22   78   79                                             
CONECT   22   21   23   24   80                                             
CONECT   23   22   81   82   83                                             
CONECT   24   22   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   92   93                                             
CONECT   29   28   30   94   95                                             
CONECT   30   29   31   32   96                                             
CONECT   31   30   97                                                       
CONECT   32   30   33   98   99                                             
CONECT   33   32   34   35  100                                             
CONECT   34   33  101                                                       
CONECT   35   33   36   37  102                                             
CONECT   36   35  103  104  105                                             
CONECT   37   35   38   43                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   40  107                                                  
CONECT   40   39   41  108                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  109                                                       
CONECT   43   41   37  110                                                  
CONECT   44   20   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  111  112                                             
CONECT   48   47   49   53  113                                             
CONECT   49   48   50  114  115                                             
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  116                                                       
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  117                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   16                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   52                                                            
CONECT  117   55                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  234    0
END

RDKit          3D

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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
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  7 20  1  0
 20 21  1  0
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 29 30  1  0
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 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
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 41 42  1  0
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 20 44  1  0
 44 45  1  0
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 43 37  1  0
  1 56  1  0
  1 57  1  0
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  2 59  1  0
  2 60  1  0
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  3 62  1  0
  4 63  1  0
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  5 65  1  6
  6 66  1  0
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  6 68  1  0
  7 69  1  1
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 11 71  1  0
 12 72  1  6
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 16 75  1  0
 19 76  1  0
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 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  6
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  6
 34101  1  0
 35102  1  1
 36103  1  0
 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  0
 40108  1  0
 42109  1  0
 43110  1  0
 47111  1  0
 47112  1  0
 48113  1  1
 49114  1  0
 49115  1  0
 52116  1  0
 55117  1  0
M  CHG  1  37   1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Fumonisin FP(2)	HMDB
Fumonisin FP2	MeSH

Chemical Formula

C₃₉H₆₂NO₁₅

Average Mass

784.9073 Da

Monoisotopic Mass

784.41195 Da

IUPAC Name

1-[(2S,3R,5S,12R,14R,15R,16R)-15-{[(3R)-3,4-dicarboxybutanoyl]oxy}-14-{[(3S)-3,4-dicarboxybutanoyl]oxy}-3,5-dihydroxy-12,16-dimethylicosan-2-yl]-3-hydroxypyridin-1-ium

Traditional Name

1-[(2S,3R,5S,12R,14R,15R,16R)-15-{[(3R)-3,4-dicarboxybutanoyl]oxy}-14-{[(3S)-3,4-dicarboxybutanoyl]oxy}-3,5-dihydroxy-12,16-dimethylicosan-2-yl]-3-hydroxypyridin-1-ium

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)[N+]1=CC=CC(O)=C1)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C39H61NO15/c1-5-6-13-25(3)37(55-36(49)21-28(39(52)53)19-34(46)47)32(54-35(48)20-27(38(50)51)18-33(44)45)17-24(2)12-9-7-8-10-14-29(41)22-31(43)26(4)40-16-11-15-30(42)23-40/h11,15-16,23-29,31-32,37,41,43H,5-10,12-14,17-22H2,1-4H3,(H4-,42,44,45,46,47,50,51,52,53)/p+1

InChI Key

UJUDXXXTXOWVKA-UHFFFAOYSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusarium	NPAtlas	8904846

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.7	ALOGPS
logP	0.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	266.37 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	196.15 m³·mol⁻¹	ChemAxon
Polarizability	83.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011128

HMDB ID

HMDB0031827

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008505

KNApSAcK ID

Not Available

Chemspider ID

8804525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10629162

PDB ID

Not Available

ChEBI ID

176318

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fumonisin FP2 (NP0023285)

MOL for NP0023285 (Fumonisin FP2)

3D MOL for NP0023285 (Fumonisin FP2)

3D SDF for NP0023285 (Fumonisin FP2)

3D-SDF for NP0023285 (Fumonisin FP2)

PDB for NP0023285 (Fumonisin FP2)

3D PDB for NP0023285 (Fumonisin FP2)

SMILES for NP0023285 (Fumonisin FP2)

INCHI for NP0023285 (Fumonisin FP2)

Structure for NP0023285 (Fumonisin FP2)

3D Structure for NP0023285 (Fumonisin FP2)