NP-MRD: Showing NP-Card for 2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid (NP0282488)

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Record Information

Version

2.0

Created at

2022-09-09 09:20:09 UTC

Updated at

2022-09-09 09:20:10 UTC

NP-MRD ID

NP0282488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid

Description

2-Hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid is found in Erimacrus isenbeckii. 2-Hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520032D          

 48 47  0  0  0  0            999 V2000
   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
   31.3717   14.8124    0.0000 O   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
   32.0862   12.7499    0.0000 O   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
   32.8006   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 N   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
   34.2296   14.8124    0.0000 O   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
   34.9440   12.7499    0.0000 O   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
   39.2309   13.5749    0.0000 C   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
   40.6598   13.5749    0.0000 C   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
   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
   50.6624   12.7499    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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 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
 46 48  1  0  0  0  0
M  END

     RDKit          3D

133132  0  0  0  0  0  0  0  0999 V2000
   16.5281   -0.6938   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8161    0.6283   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234    0.7125   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291   -0.4126   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2139   -0.2522    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2620   -1.1460    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -1.1896    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -1.6028   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891   -1.6706   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739   -2.6541   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -2.8200   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -1.8297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816   -0.4953   -0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7770    0.4151   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -0.5098   -2.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379   -0.9045   -2.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    0.9176   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4515    0.9907   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    0.5349   -4.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    1.3757   -1.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    2.5029   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    3.0650   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    3.1117    0.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8076    4.3088    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    2.3150    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    1.0891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    0.4545    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.7622    2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.4097    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.6815    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.4006    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.3888    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315   -0.0721    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    0.4563   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    0.7977   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    1.8791   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946    1.9011    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446    0.7685    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4483    0.5102    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    1.6901    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6046    1.6558   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7236    0.7908   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5276   -0.6662   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8381   -1.4214    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9085   -1.1392   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.5704   -1.5697    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2856   -1.7211   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -1.2638   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2367   -1.3275    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6248   -0.5277   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5625    0.9262    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458    1.4062   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8639    0.7019   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1396    1.7043   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2025   -1.3946   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168   -0.4216   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1842   -0.3261    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9347    0.8408    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6321   -2.2350    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2315   -0.9296    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -0.1633    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638   -1.8198    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0401   -2.0293   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7794   -3.2212   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -3.7865    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -2.2876   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -1.6662    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -0.0155   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.5727    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.1875   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   -1.8157   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    1.6021   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.0601   -4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    0.3715   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.3686   -4.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.8636   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    3.4657   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    4.0182    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    2.0027    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.9509    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.3286    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1325    1.2241    3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4176   -1.0406    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -0.3677   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.3284   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309   -0.1730   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    1.0665   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742    2.8379   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    2.1416   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    2.8225    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079    2.2118    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858   -0.1710    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    1.0389    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9306   -0.4046    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0754    0.3602   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7615    2.6308    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380    1.9398    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9569    2.7501   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37109  1  0
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 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 48133  1  0
M  END


  Mrv1533004161520032D          

 48 47  0  0  0  0            999 V2000
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   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
   31.3717   14.8124    0.0000 O   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
   32.0862   12.7499    0.0000 O   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
   32.8006   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 N   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
   34.2296   14.8124    0.0000 O   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
   34.9440   12.7499    0.0000 O   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
   39.2309   13.5749    0.0000 C   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
   40.6598   13.5749    0.0000 C   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
   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
   50.6624   12.7499    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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 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
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-22-25-28-31-34-39(45)41(47)38(36-44)43-42(48)40(46)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48)

> <INCHI_KEY>
JVFPQZFBKLDADB-UHFFFAOYSA-N

> <FORMULA>
C42H85NO5

> <MOLECULAR_WEIGHT>
684.144

> <EXACT_MASS>
683.642774841

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
91.93553999139965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanamide

> <ALOGPS_LOGP>
9.36

> <JCHEM_LOGP>
12.524399564000001

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
204.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      42.556  26.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.224  26.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.557  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.891  26.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.225  25.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.558  26.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.892  25.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.226  26.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.559  25.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      55.893  26.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      57.227  25.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      58.560  26.110   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      58.560  27.650   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      59.894  25.340   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      59.894  23.800   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      61.228  26.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.228  27.650   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      62.562  28.420   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      62.562  25.340   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      63.895  26.110   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      63.895  27.650   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      65.229  25.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      65.229  23.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      66.563  26.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      67.896  25.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      69.230  26.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      70.564  25.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      71.897  26.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      73.231  25.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      74.565  26.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      75.898  25.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      77.232  26.110   0.000  0.00  0.00           C+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
HETATM   48  C   UNK     0      94.570  23.800   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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidate	Generator

Chemical Formula

C₄₂H₈₅NO₅

Average Mass

684.1440 Da

Monoisotopic Mass

683.64277 Da

IUPAC Name

2-hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanamide

Traditional Name

2-hydroxy-24-methyl-N-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-22-25-28-31-34-39(45)41(47)38(36-44)43-42(48)40(46)35-32-29-26-23-20-18-16-14-12-10-11-13-15-17-19-21-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48)

InChI Key

JVFPQZFBKLDADB-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
Erimacrus isenbeckii	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
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	9.36	ALOGPS
logP	12.52	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	204.42 m³·mol⁻¹	ChemAxon
Polarizability	91.94 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid (NP0282488)

MOL for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

3D MOL for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

3D SDF for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

3D-SDF for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

PDB for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

3D PDB for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

SMILES for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

INCHI for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

Structure for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)

3D Structure for NP0282488 (2-hydroxy-24-methyl-n-(1,3,4-trihydroxyhexadecan-2-yl)pentacosanimidic acid)