NP-MRD: Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid (NP0302386)

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Record Information

Version

2.0

Created at

2022-09-10 15:54:02 UTC

Updated at

2022-09-10 15:54:02 UTC

NP-MRD ID

NP0302386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid

Description

N-tetracosanoylphytosphingosine, also known as cer2_24 or ceramide-2 (phytosphingosine:N-C24:0), Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Thus, N-tetracosanoylphytosphingosine is considered to be a ceramide lipid molecule. n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid is found in Physalis philadelphica and Saussurea involucrata. N-tetracosanoylphytosphingosine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241222482D          

 47 46  0  0  0  0            999 V2000
   31.9631  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6776  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8197  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3934  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6789  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9644  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2500  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5355  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8210  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1066  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3921  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2487  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5342  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1079  -15.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.8223  -15.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.5368  -15.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.2513  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1052  -15.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8223  -14.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5663  -17.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9657  -15.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8518  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1374  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2782  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9926  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7071  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4216  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1360  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8505  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5650  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2795  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9939  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7084  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4229  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2782  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9927  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7072  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4217  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1361  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8506  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5651  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2795  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9940  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7085  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4229  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8518  -18.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1079  -16.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 18  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  2  1  0  0  0  0
  1 12  1  0  0  0  0
 13  3  1  0  0  0  0
 12 13  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 45 23  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
 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
 22 46  2  0  0  0  0
 14 47  1  6  0  0  0
 35 24  1  0  0  0  0
 16 20  1  6  0  0  0
M  END

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   15.3781    3.0836    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884    2.7878    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579    1.7243   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7282    0.4544    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326   -0.1445    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7557   -0.4675   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -1.0787   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4704   -0.1353    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   -0.7309    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -1.9940    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897   -2.6840    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -2.1072    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -0.8345    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -0.7597   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.7639   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3469   -0.5760    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.7563    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -1.9007    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -1.6573   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -2.6615   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -3.1020   -2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -2.1713   -2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -1.0408   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -0.9589   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.0737   -2.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    1.2070   -1.2769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5931    2.4554   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.1879   -1.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    1.4051   -1.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3068    1.6839   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    2.4844   -0.3872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8416    2.2864    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8185    2.4614   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608    3.5125    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7211    3.7051    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5705    2.6327    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6700    1.3222    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4294    2.6864    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8264    2.0848   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0825    0.6942    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4021   -0.3035   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6794    0.5924    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4176   -1.0362    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3791   -1.2221   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8770    0.2626    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3101   -2.0023    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0348    4.0629   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8559    4.6654    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8591    0.6403    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5139    3.0084   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6281    1.8223   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5047    1.7783   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4835    1.2449    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9549   -0.1718   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7758   -0.7661   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0639   -1.8283   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7746   -0.1828   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7001   -1.4503    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8503    0.0871    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6291   -1.3087    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6511   -2.7548    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4585   -0.7100    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868   -2.3212    3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6311   -1.6342    3.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2105   -3.0952    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5466   -2.9509    4.6769 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
 10 11  1  0
 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  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 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
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 19 86  1  0
 20 87  1  0
 20 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 22 92  1  0
 23 93  1  0
 23 94  1  0
 26 95  1  0
 27 96  1  1
 28 97  1  0
 28 98  1  0
 29 99  1  0
 30100  1  1
 31101  1  0
 32102  1  6
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
 46128  1  0
 46129  1  0
 47130  1  0
 47131  1  0
 47132  1  0
M  END

Structure #1
  Mrv0541 02241222482D          

 47 46  0  0  0  0            999 V2000
   31.9631  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6776  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8197  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3934  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6789  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9644  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2500  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5355  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8210  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1066  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3921  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2487  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5342  -15.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1079  -15.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.8223  -15.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.5368  -15.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.2513  -15.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1052  -15.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8223  -14.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5663  -17.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9657  -15.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8518  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1374  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2782  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9926  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7071  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4216  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1360  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8505  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5650  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2795  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9939  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7084  -18.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4229  -18.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2782  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9927  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7072  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4217  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1361  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8506  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5651  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2795  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9940  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7085  -17.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4229  -17.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8518  -18.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1079  -16.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 18  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  2  1  0  0  0  0
  1 12  1  0  0  0  0
 13  3  1  0  0  0  0
 12 13  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  1  0  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 45 23  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
 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
 22 46  2  0  0  0  0
 14 47  1  6  0  0  0
 35 24  1  0  0  0  0
 16 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0302386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](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)/t39-,40+,42-/m0/s1

> <INCHI_KEY>
ZESJDNWGTANZCC-LFVSMIGWSA-N

> <FORMULA>
C42H85NO4

> <MOLECULAR_WEIGHT>
668.1286

> <EXACT_MASS>
667.647860213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.74061558502274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-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>
14.4413560488785

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738879

> <JCHEM_PKA_STRONGEST_BASIC>
0.02944992997796647

> <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-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      59.664 -29.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.998 -28.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      55.663 -28.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      71.668 -28.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      70.334 -29.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      69.000 -28.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      67.667 -29.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      66.333 -28.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      64.999 -29.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      63.666 -28.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      62.332 -29.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      58.331 -28.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.997 -29.684   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      73.001 -29.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      74.335 -28.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      75.669 -29.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      77.002 -28.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.330 -29.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      74.335 -27.374   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      75.724 -32.324   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      78.336 -29.684   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      74.390 -33.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      73.056 -32.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.386 -34.634   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.720 -35.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      61.053 -34.634   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.387 -35.404   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.721 -34.634   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      65.054 -35.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.388 -34.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.722 -35.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      69.055 -34.634   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      70.389 -35.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      71.723 -34.634   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.386 -33.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.720 -32.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      61.053 -33.094   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.387 -32.324   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.721 -33.094   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      65.054 -32.324   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      66.388 -33.094   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.722 -32.324   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      69.055 -33.094   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      70.389 -32.324   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      71.723 -33.094   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      74.390 -34.634   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      73.001 -31.224   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1   11                                                       
CONECT    3   18   13                                                       
CONECT    4    5   14                                                       
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    2                                                       
CONECT   12    1   13                                                       
CONECT   13    3   12                                                       
CONECT   14    4   15   47                                                  
CONECT   15   14   19   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   21                                                       
CONECT   18    3                                                            
CONECT   19   15                                                            
CONECT   20   22   16                                                       
CONECT   21   17                                                            
CONECT   22   20   23   46                                                  
CONECT   23   22   45                                                       
CONECT   24   25   35                                                       
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                                                            
CONECT   35   36   24                                                       
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   23   44                                                       
CONECT   46   22                                                            
CONECT   47   14                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R)-N-Tetracosanoyl-2-amino-1,3,4-octadecanetriol	ChEBI
Cer2_24	ChEBI
Ceramide-2 (phytosphingosine:n-C24:0)	ChEBI
N-(Tetracosanoyl)-4R-hydroxysphinganine	ChEBI
N-Tetracosanoyl-4-hydroxysphinganine	ChEBI

Chemical Formula

C₄₂H₈₅NO₄

Average Mass

668.1286 Da

Monoisotopic Mass

667.64786 Da

IUPAC Name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide

Traditional Name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](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)/t39-,40+,42-/m0/s1

InChI Key

ZESJDNWGTANZCC-LFVSMIGWSA-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
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

phytoceramide (CHEBI:52979 )
N-acyl-4-hydroxysphinganines (phytoceramides) (LMSP02030004 )

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)	0.029	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	91.74 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

10462091

PDB ID

Not Available

ChEBI ID

52979

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid (NP0302386)

MOL for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D MOL for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D SDF for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D-SDF for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

PDB for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D PDB for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

SMILES for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

INCHI for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

Structure for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)

3D Structure for NP0302386 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanimidic acid)