NP-MRD: Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid (NP0187229)

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Record Information

Version

2.0

Created at

2022-09-04 03:19:32 UTC

Updated at

2022-09-04 03:19:33 UTC

NP-MRD ID

NP0187229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid

Description

N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxy-22-methyltricosyl]hexadecanamide belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid is found in Negombata corticata. Based on a literature review very few articles have been published on N-[(1S,2S,3R)-1-(Hydroxymethyl)-2,3-dihydroxy-22-methyltricosyl]hexadecanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205192D          

 46 45  0  0  1  0            999 V2000
    1.6093    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839    5.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4080    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2562    5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    5.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6803    5.6080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906    6.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4263    5.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4941    4.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1044    5.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0366    6.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8504    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2745    5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9526    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3767    6.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8008    6.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5468    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2250    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9709    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6491    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3950    6.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0732    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8191    6.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4973    6.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2432    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9214    6.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6673    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3455    6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7352    5.6080    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  4  0  0  0
 16 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 44 46  1  0  0  0  0
M  END

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   15.7735   -1.9548    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051   -2.2748    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5614   -0.9560    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9604    0.0103   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6752   -0.4355   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464   -0.6764   -2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540    0.3867   -2.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    1.0976   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211    0.3377   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -0.2636   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980   -1.0071   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -0.1087    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7999   -0.0190    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    1.1940    2.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.8702    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8175    1.3544    1.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    1.2343    1.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5880    2.2020    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    3.5048    1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.6010   -0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1851    2.9472   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5839    2.4344   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.3823   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.8044   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7931   -0.2177   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.1896   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7877   -2.7377   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7260    0.4511    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3635    1.8875    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1661    0.6006    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3658    0.3495    4.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5708   -1.0528    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5824   -0.6035    4.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0329   -1.1952    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6146   -1.3198    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7068    0.1925    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0007    1.3697    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4802    2.1984    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8266    1.6135    4.7524 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
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 17 78  1  0
 19 79  1  6
 20 80  1  0
 20 81  1  0
 21 82  1  0
 22 83  1  6
 23 84  1  0
 24 85  1  6
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 40115  1  0
 40116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 46128  1  0
 46129  1  0
M  END


  Mrv1652309042205192D          

 46 45  0  0  1  0            999 V2000
    1.6093    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3057    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9839    5.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    4.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4080    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2562    5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    5.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6803    5.6080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906    6.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4263    5.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4941    4.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1044    5.7255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0366    6.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8504    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2745    5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9526    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6986    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3767    6.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8008    6.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5468    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2250    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9709    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6491    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3950    6.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0732    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8191    6.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4973    6.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2432    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9214    6.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6673    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3455    6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7352    5.6080    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  4  0  0  0
 16 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187229

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-15-20-23-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-22-19-17-14-12-11-13-16-18-21-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45)/t38-,39+,41-/m0/s1

> <INCHI_KEY>
INVRYGQOVHOMJU-CUVPNIRJSA-N

> <FORMULA>
C41H83NO4

> <MOLECULAR_WEIGHT>
654.118

> <EXACT_MASS>
653.632210157

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
88.85011771444591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid

> <JCHEM_LOGP>
13.770500946666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447358522928397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.090449998537554

> <JCHEM_PKA_STRONGEST_BASIC>
3.03413668353801

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
198.85090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.004   7.837   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.270   8.714   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.662   8.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.928   8.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.321   8.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.587   9.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.979   8.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.245   9.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.637   8.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.903   9.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.296   8.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.562   9.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.954   9.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.220  10.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.612   9.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.878  10.249   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.752  11.784   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      24.271   9.591   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      25.537  10.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.676  12.880   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.929   9.811   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.056   8.276   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.195  10.688   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.068  12.222   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.587  10.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.853  10.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.246  10.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.512  11.126   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.904  10.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.170  11.345   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.562  10.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.828  11.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.221  10.907   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.487  11.784   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.879  11.126   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.145  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.537  11.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.803  12.222   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.196  11.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.462  12.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      50.854  11.784   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.120  12.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.512  12.003   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.778  12.880   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.639  10.468   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₈₃NO₄

Average Mass

654.1180 Da

Monoisotopic Mass

653.63221 Da

IUPAC Name

N-[(2S,3S,4R)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid

Traditional Name

N-[(2S,3S,4R)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-15-20-23-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-22-19-17-14-12-11-13-16-18-21-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45)/t38-,39+,41-/m0/s1

InChI Key

INVRYGQOVHOMJU-CUVPNIRJSA-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
Negombata corticata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
N-acyl-4-hydroxysphinganine
Fatty amide
Fatty acyl
N-acyl-amine
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
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	13.77	ChemAxon
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	198.85 m³·mol⁻¹	ChemAxon
Polarizability	88.85 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

27023729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid (NP0187229)

MOL for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

3D MOL for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

3D SDF for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

3D-SDF for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

PDB for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

3D PDB for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

SMILES for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

INCHI for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

Structure for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)

3D Structure for NP0187229 (n-[(2s,3s,4r)-1,3,4-trihydroxy-23-methyltetracosan-2-yl]hexadecanimidic acid)