NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid (NP0276484)

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Record Information

Version

2.0

Created at

2022-09-09 00:38:45 UTC

Updated at

2022-09-09 00:38:45 UTC

NP-MRD ID

NP0276484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid

Description

(2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid is found in Lonicera japonica. Based on a literature review very few articles have been published on (2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202382D          

 48 47  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    9.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   11.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3809   11.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   16.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   17.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   18.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   19.0263    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   16.2689    1.0825   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    0.8128   -1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2128   -0.6712   -1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4257   -0.9629   -3.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0909   -2.3919   -3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1820   -3.0644   -2.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478   -2.7964   -2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522   -1.4825   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4896   -0.7568   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022    0.5733   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    0.4986   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.9008   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    2.2168   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    1.9901    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    0.6869    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.2602    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    0.4486    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.7626    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.4658    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.7871    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    1.7895    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2921    2.0773    2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    1.3265    1.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2721    2.3508    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.0397    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.5148    1.9199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5442   -0.7571    0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.2801    2.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1067    0.6396    4.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.4950    4.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -0.3215    3.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945   -0.9117    3.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -2.3205    3.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666   -0.3368    3.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0297   -1.2094    4.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205    0.3244    2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0033   -0.3333    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0667   -0.7244    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851   -1.3860   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5934   -0.6475   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8340   -0.0284   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8637   -0.8561   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4747   -1.9504   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1801   -1.4542   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2676   -0.4718   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9186   -0.0285   -3.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0079    0.9827   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0508    0.3651   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5748    0.9974    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7507    2.0767   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0422    0.2950   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5270    1.4050   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149    1.1107   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2652   -1.1184   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7580   -1.0047   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326   -0.2404   -3.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1550   -0.6902   -4.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248   -2.4853   -4.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0528   -2.9938   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5598   -3.0688   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2776   -4.1934   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2855   -3.3162   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3228   -3.4817   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -1.5235   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149   -0.8043   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1782   -1.3604   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5650   -0.5736   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2091    1.0548    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -0.0410   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0302   -0.1069    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    2.4873    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5548    2.6298    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    2.5164    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    0.1478    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7803   -1.1923    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850   -0.4588    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.7466    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2409    2.4613    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    1.7591    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    0.6428   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1698    0.7177    3.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6505    0.2722    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7771   -1.7448   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7351   -1.2663   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3507    0.3403   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6781   -0.1560    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4966   -1.3180    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7594   -2.7194   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2538   -2.4358   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6831   -2.3684   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4915   -1.0977   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0933   -0.9203   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9143    0.4142   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1385    0.4161   -3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2992   -0.9212   -3.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4089    1.2956   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5063    1.8661   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9365   -0.7352   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0418    0.6524   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9301    0.7896   -1.1051 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  6
 22 89  1  0
 23 90  1  6
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  1
 27 95  1  0
 28 96  1  6
 29 97  1  0
 29 98  1  0
 30 99  1  0
 33100  1  0
 34101  1  1
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 48129  1  0
M  END


  Mrv1652309092202382D          

 48 47  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    9.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   11.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3809   11.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   16.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   17.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   18.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   19.0263    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC\C=C\CC[C@H](O)[C@H](O)C[C@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
HXDZLFUHDRROSD-VSNVWPBOSA-N

> <FORMULA>
C41H81NO6

> <MOLECULAR_WEIGHT>
684.1

> <EXACT_MASS>
683.606389332

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.133797180062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid

> <JCHEM_LOGP>
11.235550405000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.65072249421645

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163340926007536

> <JCHEM_PKA_STRONGEST_BASIC>
1.963378695869761

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
203.13800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      41.510  11.646   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      40.176  13.956   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      38.843  14.726   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.510  16.266   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.176  17.036   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      42.844  17.036   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.177  16.266   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      44.177  14.726   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      42.844  18.576   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      44.177  19.346   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      45.511  18.576   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      44.177  20.886   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      45.511  21.656   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      42.844  21.656   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.844  23.196   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.510  23.966   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.510  25.506   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.176  26.276   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.176  27.816   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.843  28.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.843  30.126   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.509  30.896   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.509  32.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.175  33.206   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.175  34.746   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.842  35.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-Hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidate	Generator

Chemical Formula

C₄₁H₈₁NO₆

Average Mass

684.1000 Da

Monoisotopic Mass

683.60639 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3S,5R,6S,9E)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC\C=C\CC[C@H](O)[C@H](O)C[C@H](O)[C@H](CO)N=C(O)[C@H](O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1

InChI Key

HXDZLFUHDRROSD-VSNVWPBOSA-N

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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lonicera japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	11.24	ChemAxon
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	1.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	133.74 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	203.14 m³·mol⁻¹	ChemAxon
Polarizability	90.13 Å³	ChemAxon
Number of Rings	0	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162905225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid (NP0276484)

MOL for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

3D MOL for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

3D SDF for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

3D-SDF for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

PDB for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

3D PDB for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

SMILES for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

INCHI for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

Structure for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)

3D Structure for NP0276484 ((2r)-2-hydroxy-n-[(2s,3s,5r,6s,9e)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanimidic acid)