NP-MRD: Showing NP-Card for (+)-Strepsiamide C (NP0082098)

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Record Information

Version

2.0

Created at

2022-04-29 03:09:22 UTC

Updated at

2022-04-29 03:09:22 UTC

NP-MRD ID

NP0082098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Strepsiamide C

Description

N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. (+)-Strepsiamide C is found in Strepsichordaia lendenfeldi. Based on a literature review very few articles have been published on N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205092D          

 49 48  0  0  1  0            999 V2000
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
 15 45  1  1  0  0  0
  1 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

138137  0  0  0  0  0  0  0  0999 V2000
   18.0987    0.1381   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0955    0.9845   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661    0.1309   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1480   -0.3488   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071   -1.1720    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3124   -1.7061    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153   -0.6027    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -1.0586    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009   -1.7887    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940   -0.8707    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029    0.4096    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236    0.2494    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056    1.6404    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    1.9567    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.8858    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    0.5921    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.7787    3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    1.2125    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.2012    1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.7896    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.2418   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.3656   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.4912   -2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104   -0.2172   -1.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.8569   -2.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1648   -2.3314   -2.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -3.0271   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -0.3387   -1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4104    1.0553   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.3453    0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6529   -1.6707    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.5589    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.4857    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.3509    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324   -0.9865    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7153   -1.1411   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -0.2340   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5266   -0.5826   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5435   -0.5235   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6166    0.8643    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1001    1.9001   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5037    1.8160   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6103    2.0003   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9137    1.0983    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3408   -0.2950    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6342   -0.5969   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9476   -0.1860   -1.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.4015   -0.7235   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1163   -0.8006   -2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0016    0.4052   -3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1299   -0.9153   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1652    0.3629   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4857    1.9035   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1458    1.2469   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2176   -0.7545   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742    0.6800    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2003   -0.9251   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854    0.5507   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6712   -0.4806    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3868   -1.9958    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3821   -2.3802   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9883   -2.4176    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5689    1.0098    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0465   -0.3789    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4372    2.0011    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    1.3798   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    3.0261    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.6720    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    2.3649    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6737   -0.2594    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.4596    3.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.2294    3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    1.3851    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.2061    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.2229    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.6417    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5838   -1.4275   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -1.6684    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -0.9787    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726   -2.2088   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9646    0.8331   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -0.4953   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990    0.0516   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4732   -1.6483   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5235   -0.8733   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0684    0.9242    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5205    1.1304    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9658    2.8982   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4313    2.0399   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5863    2.6357   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5586    0.8483   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3408    3.0164    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5595    2.3757   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8568    1.5897    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2015    1.1736    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3965   -0.7349    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5739   -0.9592    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7773   -1.7380   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4953   -0.2716    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0495    0.8710   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3006   -1.8093   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6771   -0.2967   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9606   -0.2926   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5916   -1.7331   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7990   -1.0759   -3.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4001   -0.0831   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
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 25 28  1  0
 28 29  1  0
 28 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
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  9 67  1  0
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 15 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 17 84  1  0
 18 85  1  0
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 19 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 24 93  1  0
 25 94  1  6
 26 95  1  0
 26 96  1  0
 27 97  1  0
 28 98  1  1
 29 99  1  0
 30100  1  6
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 38114  1  0
 38115  1  0
 39116  1  0
 39117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 42122  1  0
 42123  1  0
 43124  1  0
 43125  1  0
 44126  1  0
 44127  1  0
 45128  1  0
 45129  1  0
 46130  1  0
 46131  1  0
 47132  1  1
 48133  1  0
 48134  1  0
 48135  1  0
 49136  1  0
 49137  1  0
 49138  1  0
M  END


  Mrv1652304292205092D          

 49 48  0  0  1  0            999 V2000
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
 15 45  1  1  0  0  0
  1 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H89NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(48)45-41(39-46)44(49)42(47)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h40-42,44,46-47,49H,4-39H2,1-3H3,(H,45,48)/t41-,42+,44-/m0/s1

> <INCHI_KEY>
GLCCBHHOKPJGEU-KZRDWULCSA-N

> <FORMULA>
C44H89NO4

> <MOLECULAR_WEIGHT>
696.199

> <EXACT_MASS>
695.67916035

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.26153666668058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanamide

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
14.284602814666666

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441356048878095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0449960787786359

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
212.13220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      96.880  26.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      95.546  27.444   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      94.212  26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      92.879  27.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      91.545  26.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      90.211  27.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      88.878  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      87.544  27.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      86.210  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      84.877  27.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      83.543  26.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      82.209  27.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      80.876  26.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      79.542  27.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      78.208  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      76.875  27.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      75.541  26.674   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      74.207  27.444   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      72.874  26.674   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      72.874  25.134   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      71.540  27.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      70.206  26.674   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      68.873  27.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      67.539  26.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      66.205  27.444   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.872  26.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.538  27.444   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.204  26.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      60.870  27.444   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.537  26.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      58.203  27.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      56.869  26.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.536  27.444   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      54.202  26.674   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      52.868  27.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.535  26.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      50.201  27.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.867  26.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      47.534  27.444   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.866  27.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      75.541  25.134   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      74.207  24.364   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      76.875  28.984   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      78.208  25.134   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      98.213  27.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      99.547  26.674   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     100.881  27.444   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      99.547  25.134   0.000  0.00  0.00           C+0
CONECT    1    2   46                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   45                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   17   43                                                       
CONECT   43   42                                                            
CONECT   44   16                                                            
CONECT   45   15                                                            
CONECT   46    1   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,3S,4R)-1,3,4-Trihydroxy-20-methylhenicosan-2-yl]docosanimidate	Generator

Chemical Formula

C₄₄H₈₉NO₄

Average Mass

696.1990 Da

Monoisotopic Mass

695.67916 Da

IUPAC Name

N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanamide

Traditional Name

N-[(2S,3S,4R)-1,3,4-trihydroxy-20-methylhenicosan-2-yl]docosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C44H89NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(48)45-41(39-46)44(49)42(47)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h40-42,44,46-47,49H,4-39H2,1-3H3,(H,45,48)/t41-,42+,44-/m0/s1

InChI Key

GLCCBHHOKPJGEU-KZRDWULCSA-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
Strepsichordaia lendenfeldi	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.98	ALOGPS
logP	14.28	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	212.13 m³·mol⁻¹	ChemAxon
Polarizability	96.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Strepsiamide C (NP0082098)

MOL for NP0082098 ((+)-Strepsiamide C)

3D MOL for NP0082098 ((+)-Strepsiamide C)

3D SDF for NP0082098 ((+)-Strepsiamide C)

3D-SDF for NP0082098 ((+)-Strepsiamide C)

PDB for NP0082098 ((+)-Strepsiamide C)

3D PDB for NP0082098 ((+)-Strepsiamide C)

SMILES for NP0082098 ((+)-Strepsiamide C)

INCHI for NP0082098 ((+)-Strepsiamide C)

Structure for NP0082098 ((+)-Strepsiamide C)

3D Structure for NP0082098 ((+)-Strepsiamide C)