NP-MRD: Showing NP-Card for n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid (NP0195045)

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Record Information

Version

2.0

Created at

2022-09-04 12:49:32 UTC

Updated at

2022-09-04 12:49:32 UTC

NP-MRD ID

NP0195045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid

Description

N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507172D          

 47 46  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0479    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4769    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.0342    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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  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
 45 47  1  0  0  0  0
M  END

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   16.1372    0.4001    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5333    0.8102    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4237    0.7174    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8899   -0.6843   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8185   -0.6013   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6423    0.2090   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322    0.3809   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877   -0.8277   -2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300   -1.8598   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257   -1.6925   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -0.9295   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9167    0.4745    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    1.5619   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    1.5780   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427    2.8447   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    2.9931   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    1.9651   -2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    2.3126   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    2.2162   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.8234   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.4613   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.9488   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    2.2027   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.2557   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.4881   -0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8986   -1.8796   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.5607   -0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.8077    0.6281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9641    0.3956    1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -1.3554    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -2.3251    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -3.1205    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -3.1695    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -2.0242    4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -0.8886    3.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4520   -1.1990    3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2318    0.0654    3.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9856    0.8260    2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3803    0.0613    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8929   -0.1914    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4105   -0.8794   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8738   -1.1705    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6644    0.0756    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5150    1.0217   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0319    0.4265   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8525    1.4715   -3.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5030    0.1340   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0776    0.6780    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2901   -0.6814    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598    0.9384    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8972    1.8482    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3481    0.1015    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5777    1.3188    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6699    1.2226   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6514   -1.4314   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227   -0.9088    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5012   -1.6282   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2528   -0.1665   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.3036    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9374    1.2233   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    1.1309   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932    0.9107   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671   -1.3666   -3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.5142   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815   -2.7497   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9842   -2.3845   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762   -1.5003   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795   -2.8002   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -1.2774    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -1.4505    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    0.6220    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250    0.7402    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    2.5376    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    1.7390   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    1.4891    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    0.6886   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    3.7485   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    2.8412   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    2.9001   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    4.0139   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    0.9320   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1019   -3.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    3.4421   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    1.8511   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    2.8090   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    2.7661   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.1275   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.4511   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -0.6376   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.8801    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.3243   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -0.0797   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.4794   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -1.7355   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -3.2267    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.4531    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    0.5230    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -0.8880   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409   -2.5884    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -2.8398    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440   -4.1886    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -3.9511    4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317   -3.6726    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -2.4441    5.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.5739    4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8828   -0.0945    4.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890   -0.3574    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8474   -1.7251    4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669   -1.8310    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9634    0.8106    4.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3229   -0.0805    3.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852    1.0333    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4939    1.8247    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2144    0.6729    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8494   -0.8933    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3714    0.8099    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1298   -0.7888    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1755   -0.2466   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8243   -1.8206   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2264   -1.6835   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0571   -1.8499    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3313    0.5878    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47130  1  0
 47131  1  0
 47132  1  0
M  END


  Mrv1533004241507172D          

 47 46  0  0  0  0            999 V2000
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   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1900    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9045    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6190    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3335    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0479    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4769    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7624    7.0342    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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  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
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195045

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)

> <INCHI_KEY>
GYZKYMROPRXLNV-UHFFFAOYSA-N

> <FORMULA>
C43H85NO3

> <MOLECULAR_WEIGHT>
664.157

> <EXACT_MASS>
663.652945601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.01107296807625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanamide

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
14.70892356

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.048934790806955

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
207.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      22.743  14.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      50.750  16.980   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      52.084  14.670   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.417  16.980   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      54.751  17.750   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.086  14.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.419  15.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.753  14.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.087  15.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.420  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.754  15.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      68.088  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      69.421  15.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.755  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      72.089  15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      73.422  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      74.756  15.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      76.090  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      77.423  15.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      76.090  13.130   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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   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   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-(1,3-Dihydroxy-19-methylicos-4-en-2-yl)docosanimidate	Generator

Chemical Formula

C₄₃H₈₅NO₃

Average Mass

664.1570 Da

Monoisotopic Mass

663.65295 Da

IUPAC Name

N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanamide

Traditional Name

N-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)

InChI Key

GYZKYMROPRXLNV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.41	ALOGPS
logP	14.71	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	207.13 m³·mol⁻¹	ChemAxon
Polarizability	92.01 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 n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid (NP0195045)

MOL for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

3D MOL for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

3D SDF for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

3D-SDF for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

PDB for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

3D PDB for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

SMILES for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

INCHI for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

Structure for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)

3D Structure for NP0195045 (n-(1,3-dihydroxy-19-methylicos-4-en-2-yl)docosanimidic acid)