NP-MRD: Showing NP-Card for n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid (NP0201798)

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Record Information

Version

2.0

Created at

2022-09-04 20:54:11 UTC

Updated at

2022-09-04 20:54:12 UTC

NP-MRD ID

NP0201798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid

Description

SCHEMBL4140933 belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid is found in Physalis philadelphica and Saussurea involucrata. SCHEMBL4140933 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511252D          

 47 46  0  0  0  0            999 V2000
   22.0836   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    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  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
  -15.1500   -4.0577   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1737   -3.7277   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8561   -2.8745    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0107   -2.4763    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8006   -1.6620    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9809   -1.2712    2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7816   -0.4549    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153   -0.9039    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6875   -1.2631   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2228   -0.2193   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5258    1.0767   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5012    2.3898   -1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1587    2.7423   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    2.1928   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    0.7613   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.1998   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.7364   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.1079   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    2.2104    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.4509    2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    1.8430    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.9888    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.3233    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    2.1361    3.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    2.8391    1.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.1843    1.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5671    4.6204    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    4.6403    3.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.2589    0.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3911    4.1780   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    1.9390    0.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3172    2.1754   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434    1.1030   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -0.2242   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0747   -1.5576   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1395   -0.5618   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6885   -2.8283    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8311    0.5038   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4267   -2.1158   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0058   -0.5160   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403   -0.9134    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0599   -2.5983    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0766   -0.8260    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0205   -2.0998    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   -3.0291    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3087   -3.8650    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3675   -2.4844   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352   -1.5931    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105   -4.6252    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232   -3.7888   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6451   -3.3914    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 96  1  1
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 30100  1  1
 31101  1  0
 32102  1  1
 33103  1  0
 34104  1  0
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 35107  1  0
 36108  1  0
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 37110  1  0
 37111  1  0
 38112  1  0
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 40116  1  0
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 41118  1  0
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 45126  1  0
 45127  1  0
 46128  1  0
 46129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
M  END


  Mrv1533004251511252D          

 47 46  0  0  0  0            999 V2000
   22.0836   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    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  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)

> <INCHI_KEY>
ZESJDNWGTANZCC-UHFFFAOYSA-N

> <FORMULA>
C42H85NO4

> <MOLECULAR_WEIGHT>
668.145

> <EXACT_MASS>
667.647860221

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.59578465665518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanamide

> <ALOGPS_LOGP>
9.88

> <JCHEM_LOGP>
13.553015053333334

> <ALOGPS_LOGS>
-7.18

> <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>
-1.0449960787786363

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
202.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      41.223  25.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.556  26.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.224  26.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.557  25.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.891  26.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      49.225  25.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.558  26.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.892  25.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.226  26.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.559  25.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.893  26.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      57.227  25.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      58.560  26.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.894  25.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      61.228  26.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      62.562  25.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      63.895  26.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      65.229  25.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      66.563  26.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      67.896  25.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      69.230  26.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      70.564  25.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      71.897  26.110   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      71.897  27.650   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      73.231  25.340   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      74.565  26.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      74.565  27.650   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      75.898  28.420   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      75.898  25.340   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      75.898  23.800   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      77.232  26.110   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      77.232  27.650   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      78.566  25.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      79.899  26.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      81.233  25.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      82.567  26.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      83.900  25.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      85.234  26.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      86.568  25.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      87.901  26.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      89.235  25.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      90.569  26.110   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      91.902  25.340   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      93.236  26.110   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      94.570  25.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      95.903  26.110   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₈₅NO₄

Average Mass

668.1450 Da

Monoisotopic Mass

667.64786 Da

IUPAC Name

N-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanamide

Traditional Name

N-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)

InChI Key

ZESJDNWGTANZCC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis philadelphica	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633

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
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Carboxamide group
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.88	ALOGPS
logP	13.55	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	39	ChemAxon
Refractivity	202.98 m³·mol⁻¹	ChemAxon
Polarizability	91.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14653935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid (NP0201798)

MOL for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

3D MOL for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

3D SDF for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

3D-SDF for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

PDB for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

3D PDB for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

SMILES for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

INCHI for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

Structure for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)

3D Structure for NP0201798 (n-(1,3,4-trihydroxyoctadecan-2-yl)tetracosanimidic acid)