NP-MRD: Showing NP-Card for Kansuinine E (NP0139073)

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Record Information

Version

1.0

Created at

2022-06-29 19:38:16 UTC

Updated at

2022-06-29 19:38:17 UTC

NP-MRD ID

NP0139073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kansuinine E

Description

Kansuinine E belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Kansuinine E is found in Euphorbia kansui. Kansuinine E is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519452D          

 56 60  0  0  0  0            999 V2000
    7.8666    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680    0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    1.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    2.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -0.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -3.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -4.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -3.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.6886    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    1.1625   -0.8206   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.1310   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    0.5428   -0.8778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2441    0.3009   -2.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.2807   -2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.0236   -4.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    2.4887   -2.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -0.0749    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3491    0.8554    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    1.5591    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.4032    2.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    2.4734    1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    3.2108    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    4.0788    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211    4.2354    2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    3.4912    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    2.6272    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.3682   -0.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3748   -1.3023   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -1.5487   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.8473   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -1.4906   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425   -1.7420   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7119   -1.6937   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4054   -1.3846   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3358   -1.1850   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -2.5283    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -3.7767    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -2.6311    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6843    1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7510   -2.0772   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.2802   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -3.5753   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.3430   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -0.6106    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    0.8686    1.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111    1.3905    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    1.3876    0.3572 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1990    1.6819   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    2.9149   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    3.0750   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    3.9120   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5850    3.2979   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0389    4.6501    3.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3465    3.6221    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    2.0619   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -1.6446   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -1.9862   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488   -1.8936   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5027   -1.3360   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -0.9790    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7390   -3.5929    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6505    1.6743    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.3173    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    2.8858   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    2.4038   -2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    4.1239   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.0212   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    1.1138    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    4.8593   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    4.4623   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    5.4064   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 43  1  0
 43 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 51  1  0
 51 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
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 52  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
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 55102  1  0
 55103  1  0
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 30 77  1  0
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 30 79  1  0
 31 80  1  6
 33 81  1  1
 34 82  1  1
 35 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv1533004161519452D          

 56 60  0  0  0  0            999 V2000
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    6.1369    2.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7657   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4142   -0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9741   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -2.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -3.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -4.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -4.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -3.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.6886    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0139073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(C)=O)C(C1OC(C)=O)C(OC(C)=O)C(=C)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=CN=C1)C(C)(C)C1OC1C(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3

> <INCHI_KEY>
ILKUUGNKCOAKED-UHFFFAOYSA-N

> <FORMULA>
C41H47NO14

> <MOLECULAR_WEIGHT>
777.82

> <EXACT_MASS>
777.299655197

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.5876312497575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,12,14-tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
4.585194878000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.680096732456104

> <JCHEM_PKA_STRONGEST_BASIC>
3.239864198090799

> <JCHEM_POLAR_SURFACE_AREA>
200.29

> <JCHEM_REFRACTIVITY>
191.76410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,12,14-tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.684   1.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.194   1.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.005   2.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.706   1.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.478   2.773   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.683   3.732   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.456   5.255   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.116   3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.092  -0.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.629  -0.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.457  -1.633   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.996  -1.566   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.706  -0.200   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.823  -2.865   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.994  -1.321   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.478  -1.732   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.864  -3.223   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.348  -3.634   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.766  -4.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.380  -2.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.339  -4.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.282  -3.891   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.668  -5.382   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.152  -5.793   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.250  -4.714   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.538  -7.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.798  -3.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.699  -4.559   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.085  -6.050   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.569  -6.462   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.987  -7.130   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.373  -8.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.275  -9.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.791  -9.289   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.405  -7.798   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.503  -6.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.412  -1.989   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.314  -3.069   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.830  -2.657   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.449  -0.513   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.731  -3.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.247  -3.326   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.149  -4.405   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.535  -5.896   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.019  -6.307   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.117  -5.228   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.928  -1.578   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.424  -1.911   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.430  -1.218   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.542  -0.087   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.156   1.404   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.640   0.993   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.124   0.582   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.510  -0.909   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.222   1.661   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.836   3.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   55                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   15                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   37   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50   52                                                       
CONECT   52   51   50   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    4   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
1,10,12,14-Tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₇NO₁₄

Average Mass

777.8200 Da

Monoisotopic Mass

777.29966 Da

IUPAC Name

1,10,12,14-tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-8-yl pyridine-3-carboxylate

Traditional Name

1,10,12,14-tetrakis(acetyloxy)-9-(benzoyloxy)-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(C)=O)C(C1OC(C)=O)C(OC(C)=O)C(=C)C(OC(C)=O)C(OC(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=CN=C1)C(C)(C)C1OC1C(C)C2=O

InChI Identifier

InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3

InChI Key

ILKUUGNKCOAKED-UHFFFAOYSA-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
Euphorbia kansui	LOTUS Database	35616633

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

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Alpha-acyloxy ketone
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Ketone
Oxacycle
Dialkyl ether
Oxirane
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.84	ALOGPS
logP	4.59	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	200.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	191.76 m³·mol⁻¹	ChemAxon
Polarizability	77.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

72977882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kansuinine E (NP0139073)

MOL for NP0139073 (Kansuinine E)

3D MOL for NP0139073 (Kansuinine E)

3D SDF for NP0139073 (Kansuinine E)

3D-SDF for NP0139073 (Kansuinine E)

PDB for NP0139073 (Kansuinine E)

3D PDB for NP0139073 (Kansuinine E)

SMILES for NP0139073 (Kansuinine E)

INCHI for NP0139073 (Kansuinine E)

Structure for NP0139073 (Kansuinine E)

3D Structure for NP0139073 (Kansuinine E)