NP-MRD: Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid (NP0206135)

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Record Information

Version

2.0

Created at

2022-09-05 02:16:04 UTC

Updated at

2022-09-05 02:16:05 UTC

NP-MRD ID

NP0206135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid

Description

N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]icosanamide 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-trihydroxyhexacosan-2-yl]icosanimidic acid is found in Sinularia polydactyla. Based on a literature review very few articles have been published on N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]icosanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204162D          

 51 50  0  0  1  0            999 V2000
    0.5560   15.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   16.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   16.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   16.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   16.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   16.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   16.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   16.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   16.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806   16.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620   16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   16.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   17.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   16.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   17.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   16.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368   17.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3802   16.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0617   17.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8051   17.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4866   17.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2300   17.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2920   16.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115   17.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8495   18.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6549   17.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7169   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0354   15.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3364   17.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0798   17.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1418   16.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7613   17.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5047   17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1862   17.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9296   17.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6111   18.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3545   17.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0360   18.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7794   17.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609   18.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2044   17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8858   18.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6293   18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3107   18.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0542   18.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7356   18.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4791   18.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1606   18.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9040   18.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5855   18.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

144143  0  0  0  0  0  0  0  0999 V2000
  -17.7098    2.6456    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5548    1.6122    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4097    2.3501    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2172    1.5636   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3801    0.9099    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9461   -0.0865    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9663   -0.7494    2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9173   -1.6253    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4616   -2.4614    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -2.5569   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2736   -0.3332   -3.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.8668   -3.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.2699   -2.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    1.5525   -1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042    2.0505   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8266    2.2900    0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0525    2.0714    0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3086    3.3703   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8958   -2.2311   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -2.2658   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.6342    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -3.1935   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -0.5209   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330   -2.0621   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -2.9480   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   -1.3914   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -1.4115    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -0.0424    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0702   -2.1054    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861   -0.3677    2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0282    0.3408    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644   -0.4893    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   -2.4269    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943   -2.3600   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975   -2.1301   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   -0.4405   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616   -0.7025   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836   -1.4441    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    0.6989    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7839    1.4615   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7325    0.0333    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3919    1.8647    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8896    1.6504   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4340   -0.0131   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7562    2.5257    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2839    1.5691   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5536   -0.4648    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6261    0.9189    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7121   -0.5527    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4017    1.2667    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0237    0.6005    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
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 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 31 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
 45 46  1  0
 46 47  1  0
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 49 50  1  0
 50 51  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
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  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
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 20 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 23 97  1  6
 24 98  1  0
 25 99  1  1
 26100  1  0
 27101  1  1
 28102  1  0
 28103  1  0
 29104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 42124  1  0
 42125  1  0
 43126  1  0
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 44129  1  0
 45130  1  0
 45131  1  0
 46132  1  0
 46133  1  0
 47134  1  0
 47135  1  0
 48136  1  0
 48137  1  0
 49138  1  0
 49139  1  0
 50140  1  0
 50141  1  0
 51142  1  0
 51143  1  0
 51144  1  0
M  END


  Mrv1652309052204162D          

 51 50  0  0  1  0            999 V2000
    0.5560   15.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   16.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   16.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   16.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   16.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   16.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122   16.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   16.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   16.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806   16.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620   16.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   16.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   17.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   16.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2119   17.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   16.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368   17.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3802   16.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0617   17.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8051   17.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4866   17.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2300   17.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2920   16.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115   17.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8495   18.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6549   17.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7169   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0354   15.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3364   17.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0798   17.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1418   16.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7613   17.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5047   17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1862   17.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9296   17.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6111   18.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3545   17.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0360   18.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7794   17.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609   18.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2044   17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8858   18.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6293   18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3107   18.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0542   18.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7356   18.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4791   18.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1606   18.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9040   18.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5855   18.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206135

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(49)46(51)43(42-48)47-45(50)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/t43-,44+,46-/m0/s1

> <INCHI_KEY>
UXBBQNZMWWBDSV-DTLWHLCPSA-N

> <FORMULA>
C46H93NO4

> <MOLECULAR_WEIGHT>
724.253

> <EXACT_MASS>
723.710460479

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.84305331147951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid

> <JCHEM_LOGP>
16.150893840333335

> <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>
93.28

> <JCHEM_REFRACTIVITY>
221.90830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.038  29.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  30.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.698  30.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.970  30.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.358  30.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.630  31.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.017  30.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.289  31.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.677  30.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.949  31.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.337  30.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.609  31.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.997  31.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.269  31.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.657  31.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.929  32.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.317  31.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.589  32.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.976  31.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.248  32.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.636  31.810   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.908  32.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.296  32.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.412  30.474   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.568  32.878   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.452  34.414   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      32.956  32.210   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.071  30.675   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.799  29.807   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      34.228  33.078   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      35.616  32.411   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      35.731  30.875   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      36.888  33.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.275  32.611   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.548  33.479   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.935  32.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.207  33.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.595  33.011   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.867  33.879   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.255  33.212   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.527  34.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.915  33.412   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      50.187  34.280   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      51.575  33.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.847  34.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.234  33.813   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      55.507  34.681   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      56.894  34.013   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.166  34.881   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      59.554  34.213   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.826  35.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₉₃NO₄

Average Mass

724.2530 Da

Monoisotopic Mass

723.71046 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(49)46(51)43(42-48)47-45(50)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/t43-,44+,46-/m0/s1

InChI Key

UXBBQNZMWWBDSV-DTLWHLCPSA-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
Sinularia polydactyla	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
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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

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

29215642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71662033

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-trihydroxyhexacosan-2-yl]icosanimidic acid (NP0206135)

MOL for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

3D MOL for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

3D SDF for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

3D-SDF for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

PDB for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

3D PDB for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

SMILES for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

INCHI for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

Structure for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)

3D Structure for NP0206135 (n-[(2s,3s,4r)-1,3,4-trihydroxyhexacosan-2-yl]icosanimidic acid)