NP-MRD: Showing NP-Card for Hellebrin (NP0052146)

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Record Information

Version

2.0

Created at

2022-04-27 23:18:29 UTC

Updated at

2022-04-27 23:18:29 UTC

NP-MRD ID

NP0052146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hellebrin

Description

(1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Hellebrin is found in Helleborus foetidus , Helleborus niger , Helleborus purpurascens and Helleborus viridis . Based on a literature review very few articles have been published on (1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201182D          

 51 57  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -1.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3687   -0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -2.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5535   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3656   -2.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6172   -1.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096   -2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -3.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -3.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 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
  7 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 12 25  1  6  0  0  0
 11 26  1  6  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
  4 29  1  6  0  0  0
  2 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 34 38  1  1  0  0  0
 39 38  1  6  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
 39 44  1  0  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
 33 50  1  1  0  0  0
 32 51  1  6  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    4.5535   -2.1725    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.9572   -0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4427   -0.1788    0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    0.8773    0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4182    0.4669   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.7841    0.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6976    1.6623   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    0.8496   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.3974   -0.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2240   -1.2277   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.7307   -3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.0165   -0.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2628    0.2821   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    0.9118   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202    0.1647    0.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1237   -0.8509   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    1.1781    0.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4729    1.0270    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2506    1.9496    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6121    1.7633   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2025    0.6578    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4514    0.4346    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4626   -0.1878    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1553   -0.0471    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391    1.0753    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245    0.5034    2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -0.5196    1.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9989   -1.6080    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784   -1.0738    0.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2116   -1.6606    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -2.2672    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.2230    0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2920   -1.9744   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.4443    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    1.7925   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3790    2.5844   -1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    1.0473   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8409   -0.1399   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9083    0.2011   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -0.2898   -0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5990   -1.1878    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -0.6986    1.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9596   -1.7624    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5862   -2.8249    1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6806   -0.0167    0.4969 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8278   -0.7645    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.1869   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4675    0.9731   -1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    0.7714   -1.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9522    1.0965   -2.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -1.8777    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -2.8661    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -2.6720   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4424    1.4442    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2461   -1.7149    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811    2.2217    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2432    2.4555   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -0.7904    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0970    0.3882    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0312    2.4775   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    3.2316   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.7098   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    2.6854   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9497    0.0460    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -2.1578    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094   -1.2961    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463   -3.2014    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    0.9841    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718   -0.4101    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453   -0.8376   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    1.7733   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    1.6707   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7012    2.0465   -2.5728 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  6
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 17 18  1  0
 18 24  2  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  2  0
  4 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 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
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 39  2  1  0
 50 41  1  0
 34  6  1  0
 19 18  1  0
 32  9  1  0
 29 12  1  0
 27 15  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  6
  4 56  1  1
  6 57  1  1
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
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 13 64  1  0
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 14 67  1  0
 16 68  1  0
 16 69  1  0
 16 70  1  0
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 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 24 74  1  0
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 35 88  1  1
 36 89  1  0
 37 90  1  6
 38 91  1  0
 39 92  1  6
 41 93  1  6
 43 94  1  1
 44 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  0
 48100  1  6
 49101  1  0
 50102  1  1
 51103  1  0
M  END


  Mrv1652304282201182D          

 51 57  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -1.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3687   -0.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -2.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5535   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3656   -2.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6172   -1.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096   -2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -3.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -3.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 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
  7 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 12 25  1  6  0  0  0
 11 26  1  6  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
  4 29  1  6  0  0  0
  2 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 34 38  1  1  0  0  0
 39 38  1  6  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
 39 44  1  0  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
 33 50  1  1  0  0  0
 32 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0052146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=COC(=O)C=C2)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19+,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35+,36+/m1/s1

> <INCHI_KEY>
DCSLTSSPIJWEJN-HTAJKJBDSA-N

> <FORMULA>
C36H52O15

> <MOLECULAR_WEIGHT>
724.797

> <EXACT_MASS>
724.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.87466827687216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.4170172453333352

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.481582790220461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9383130047592

> <JCHEM_PKA_STRONGEST_BASIC>
0.2958658856300129

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
174.04790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.503   7.525   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.448   8.740   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.889   5.740   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.466   0.217   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.538  -2.044   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.022  -1.773   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.029  -2.951   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.577  -3.764   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.100  -5.212   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.616  -5.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.085  -2.858   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.569  -2.587   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.078  -1.680   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.594  -1.951   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.125  -4.577   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.139  -6.932   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.107  -6.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   29                                             
CONECT    5    4    6    7   27                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   26                                             
CONECT   12   11   13   15   25                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   12                                                            
CONECT   26   11                                                            
CONECT   27    5   28                                                       
CONECT   28   27                                                            
CONECT   29    4                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   51                                                  
CONECT   33   32   34   50                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
CONECT   50   33                                                            
CONECT   51   32                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₅

Average Mass

724.7970 Da

Monoisotopic Mass

724.33062 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=COC(=O)C=C2)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19+,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35+,36+/m1/s1

InChI Key

DCSLTSSPIJWEJN-HTAJKJBDSA-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, 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
Helleborus foetidus	Plant	KNApSAcK
Helleborus niger	Plant	KNApSAcK
Helleborus purpurascens	LOTUS Database	35616633
Helleborus viridis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Steroidal glycoside
Bufanolide-skeleton
19-oxosteroid
Oxosteroid
Hydroxysteroid
5-hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Pyranone
Pyran
Oxane
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	-0.17	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	174.05 m³·mol⁻¹	ChemAxon
Polarizability	74.87 Å³	ChemAxon
Number of Rings	7	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

162934691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hellebrin (NP0052146)

MOL for NP0052146 (Hellebrin)

3D MOL for NP0052146 (Hellebrin)

3D SDF for NP0052146 (Hellebrin)

3D-SDF for NP0052146 (Hellebrin)

PDB for NP0052146 (Hellebrin)

3D PDB for NP0052146 (Hellebrin)

SMILES for NP0052146 (Hellebrin)

INCHI for NP0052146 (Hellebrin)

Structure for NP0052146 (Hellebrin)

3D Structure for NP0052146 (Hellebrin)