NP-MRD: Showing NP-Card for sootepin D (NP0034533)

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Record Information

Version

2.0

Created at

2021-06-20 18:14:09 UTC

Updated at

2021-06-30 00:04:58 UTC

NP-MRD ID

NP0034533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sootepin D

Provided By

JEOL Database JEOL Logo

Description

Sootepin D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. sootepin D is found in Gardenia sootepensis. sootepin D was first documented in 2009 (Nuanyai, T., et al.). Based on a literature review very few articles have been published on Sootepin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120143D          

 83 86  0  0  0  0            999 V2000
   -0.8683   -6.8313   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -6.3732    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -7.3474    1.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6838   -8.1339    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -4.9099    0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5159   -4.2849    1.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2689   -2.8195    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1889   -1.9885    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4609    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0545   -0.1561    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.1960    1.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2911    1.6578    0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1439    1.7638   -0.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4354    2.8293   -1.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2943    2.9533   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    4.2276   -0.6982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6577    4.8647    0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0671    6.2307    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    7.4139    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.6448   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    8.6426    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    9.7713    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.2721   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1394   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.0647   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0957   -2.5247   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5715   -3.5570   -1.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7506   -4.4498   -0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8125   -4.0877    0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2355   -5.2516    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7737   -5.9044    2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -7.8906   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2709    8.0687   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8743    8.4804    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    0.0358   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.4252   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.1899   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7721   -1.4863   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1748   -3.5265   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9925   -6.2016    3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -5.5025    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 34 35  1  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  1  0  0  0
 29 28  1  0  0  0  0
 23  9  1  0  0  0  0
 27 28  1  6  0  0  0
  8 46  1  6  0  0  0
 29  5  1  0  0  0  0
 23 24  1  6  0  0  0
 27  8  1  0  0  0  0
 13 14  1  0  0  0  0
 29 27  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
  9 11  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  2  0  0  0  0
 13 23  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  1  0  0  0  0
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 29 30  1  6  0  0  0
 32 33  2  0  0  0  0
  6  5  1  0  0  0  0
  5  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
 27 26  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
 21 67  1  0  0  0  0
 32 34  1  0  0  0  0
 21 22  2  0  0  0  0
  7 44  1  0  0  0  0
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  3 38  1  0  0  0  0
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  1 36  1  0  0  0  0
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M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.8683   -6.8313   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -6.3732    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -7.3474    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -8.1339    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -4.9099    0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5159   -4.2849    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -2.8195    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -1.9885    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4609    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0003    0.0358   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.4252   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.1899   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.1251   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.6082   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.4863   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.8633   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -3.5265   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -3.8501   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -3.9575   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.5202   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.2842    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -3.7506   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -6.7655    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -6.2016    3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -5.5025    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0
 34 35  1  0
 25 26  1  0
  9 10  1  1
 29 28  1  0
 23  9  1  0
 27 28  1  6
  8 46  1  6
 29  5  1  0
 23 24  1  6
 27  8  1  0
 13 14  1  0
 29 27  1  0
 14 15  1  0
  6  7  1  0
 14 16  1  0
  9 11  1  0
 16 17  1  0
 11 12  1  0
 17 18  1  0
 12 13  1  0
 18 19  2  0
 13 23  1  0
 19 21  1  0
  7  8  1  0
 19 20  1  0
 29 30  1  6
 32 33  2  0
  6  5  1  0
  5  2  1  0
 30 31  1  0
  2  3  1  0
 27 26  1  0
  3  4  1  0
 31 32  1  0
  2  1  2  3
  8  9  1  0
 21 67  1  0
 32 34  1  0
 21 22  2  0
  7 44  1  0
  7 45  1  0
  6 42  1  0
  6 43  1  0
  5 41  1  1
 25 71  1  0
 25 72  1  0
 26 73  1  0
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 11 50  1  0
 11 51  1  0
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 13 54  1  1
 30 77  1  0
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 10 47  1  0
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 28 75  1  0
 28 76  1  0
 24 68  1  0
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 24 70  1  0
 14 55  1  6
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 15 58  1  0
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 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306202120143D          

 83 86  0  0  0  0            999 V2000
   -0.8683   -6.8313   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -6.3732    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -7.3474    1.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6838   -8.1339    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -4.9099    0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5159   -4.2849    1.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2689   -2.8195    1.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1889   -1.9885    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4609    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0545   -0.1561    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.1960    1.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2911    1.6578    0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1439    1.7638   -0.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4354    2.8293   -1.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2943    2.9533   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    4.2276   -0.6982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6577    4.8647    0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0671    6.2307    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    7.4139    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.6448   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    8.6426    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    9.7713    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    0.2721   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9756   -0.1394   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.0647   -1.1687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9376   -1.5124   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957   -2.5247   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5715   -3.5570   -1.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3264   -4.0280   -0.3007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7506   -4.4498   -0.7027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8125   -4.0877    0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2355   -5.2516    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -6.3539    1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -4.8773    1.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -5.9044    2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -7.8906   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -6.1890   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -8.0198    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -6.8390    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -7.5190    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -4.9211    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -4.8220    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -4.3775    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -2.4561    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -2.7419    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -2.1484    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    0.9118    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.6335    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.5147    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4416    0.1372    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2610    1.9381    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    2.1080    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    2.5266   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    3.0571   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    2.0811   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    3.8235   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    4.9005   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    4.1625   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    4.9087   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    4.2519    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    6.2091    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    6.7310   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    8.0687   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    8.3434   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    8.4804    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    0.0358   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.4252   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.1899   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.1251   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.6082   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.4863   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.8633   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -3.5265   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -3.8501   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -3.9575   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.5202   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.2842    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -3.7506   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -6.7655    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -6.2016    3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -5.5025    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 34 35  1  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  1  0  0  0
 29 28  1  0  0  0  0
 23  9  1  0  0  0  0
 27 28  1  6  0  0  0
  8 46  1  6  0  0  0
 29  5  1  0  0  0  0
 23 24  1  6  0  0  0
 27  8  1  0  0  0  0
 13 14  1  0  0  0  0
 29 27  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 14 16  1  0  0  0  0
  9 11  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 19  2  0  0  0  0
 13 23  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  1  6  0  0  0
 32 33  2  0  0  0  0
  6  5  1  0  0  0  0
  5  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
 27 26  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
 21 67  1  0  0  0  0
 32 34  1  0  0  0  0
 21 22  2  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 41  1  1  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 14 55  1  6  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]13C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+/t22-,24-,25+,26+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
ILOHMDKQENYFEG-YSIJHDMVSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.32730729465341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.617032564000002

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.89640390555215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9664254670039392

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
141.2243

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.8683   -6.8313   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -6.3732    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -7.3474    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -8.1339    1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -4.9099    0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5159   -4.2849    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -2.8195    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -1.9885    0.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0711   -0.4609    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0545   -0.1561    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.1960    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.6578    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4394    3.8235   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    4.9005   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8464    0.4252   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.1899   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7721   -1.4863   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1748   -3.5265   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -3.8501   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -3.9575   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -5.5202   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.2842    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -3.7506   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1224   -6.7655    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -6.2016    3.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -5.5025    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
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  1 37  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.868  -6.831  -0.746  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.566  -6.373   0.483  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.492  -7.347   1.636  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.684  -8.134   1.534  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.275  -4.910   0.824  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.516  -4.285   1.485  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.269  -2.820   1.825  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.189  -1.988   0.539  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.071  -0.461   0.781  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.055  -0.156   1.818  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.354   0.196   1.324  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.291   1.658   0.851  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.144   1.764  -0.192  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.435   2.829  -1.286  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.294   2.953  -2.302  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.768   4.228  -0.698  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.658   4.865   0.145  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.067   6.231   0.629  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.624   7.414   0.164  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.336   7.645  -0.962  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.154   8.643   0.823  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.817   9.771   0.486  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.912   0.272  -0.600  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.976  -0.139  -1.662  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.471  -0.065  -1.169  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.938  -1.512  -0.930  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.096  -2.525  -0.418  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.572  -3.557  -1.422  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.326  -4.028  -0.301  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.751  -4.450  -0.703  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.813  -4.088   0.340  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.236  -5.252   1.206  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.707  -6.354   1.234  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.296  -4.877   1.978  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.774  -5.904   2.849  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.046  -7.891  -0.913  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.930  -6.189  -1.615  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.357  -8.020   1.632  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.483  -6.839   2.605  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.427  -7.519   1.352  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.495  -4.921   1.607  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.757  -4.822   2.410  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.396  -4.378   0.836  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.091  -2.456   2.453  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.347  -2.742   2.412  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.153  -2.148   0.036  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.254   0.912   1.938  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.004  -0.634   1.573  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.228  -0.515   2.815  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.253  -0.283   0.917  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.442   0.137   2.415  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.097   2.328   1.696  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.261   1.938   0.425  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.244   2.108   0.331  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.333   2.527  -1.840  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.678   3.057  -1.809  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.250   2.081  -2.958  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.439   3.824  -2.951  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.014   4.901  -1.532  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.685   4.162  -0.099  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.279   4.909  -0.417  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.451   4.252   1.029  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.786   6.209   1.448  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.579   6.731  -1.509  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.271   8.069  -0.582  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.090   8.343  -1.690  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.874   8.480   1.642  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.000   0.036  -1.321  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.846   0.425  -2.591  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.903  -1.190  -1.951  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.497   0.125  -2.248  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.230   0.608  -0.749  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.772  -1.486  -0.221  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.382  -1.863  -1.869  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.175  -3.527  -2.433  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.617  -3.850  -1.417  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.021  -3.958  -1.644  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.767  -5.520  -0.936  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.471  -3.284   1.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.711  -3.751  -0.192  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.122  -6.766   2.270  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.993  -6.202   3.555  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.619  -5.503   3.415  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    5    3    1                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3   40                                                       
CONECT    5   29    6    2   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8   46   27    7    9                                             
CONECT    9   10   23   11    8                                             
CONECT   10    9   47   48   49                                             
CONECT   11    9   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   14   12   23   54                                             
CONECT   14   13   15   16   55                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   63                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   22                                                  
CONECT   22   21                                                            
CONECT   23   25    9   24   13                                             
CONECT   24   23   68   69   70                                             
CONECT   25   23   26   71   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   28    8   29   26                                             
CONECT   28   29   27   75   76                                             
CONECT   29   28    5   27   30                                             
CONECT   30   29   31   77   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   33   31   34                                                  
CONECT   33   32                                                            
CONECT   34   35   32                                                       
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₄

Average Mass

484.7210 Da

Monoisotopic Mass

484.35526 Da

IUPAC Name

methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

Traditional Name

methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@]13C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+/t22-,24-,25+,26+,28-,29+,30-,31+/m1/s1

InChI Key

ILOHMDKQENYFEG-YSIJHDMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gardenia sootepensis	JEOL database	Nuanyai, T., et al, J. Nat. Prod. 72, 1161 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Fatty acid ester
Hydroxy fatty acid
Fatty acyl
Alpha,beta-unsaturated aldehyde
Enal
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.56	ALOGPS
logP	5.62	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	16.9	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	141.22 m³·mol⁻¹	ChemAxon
Polarizability	58.33 Å³	ChemAxon
Number of Rings	4	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

24620251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nuanyai, T., et al. (2009). Nuanyai, T., et al, J. Nat. Prod. 72, 1161 (2009). J. Nat. Prod..

Showing NP-Card for sootepin D (NP0034533)

MOL for NP0034533 (sootepin D)

3D MOL for NP0034533 (sootepin D)

3D SDF for NP0034533 (sootepin D)

3D-SDF for NP0034533 (sootepin D)

PDB for NP0034533 (sootepin D)

3D PDB for NP0034533 (sootepin D)

SMILES for NP0034533 (sootepin D)

INCHI for NP0034533 (sootepin D)

Structure for NP0034533 (sootepin D)

3D Structure for NP0034533 (sootepin D)