NP-MRD: Showing NP-Card for (3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid (NP0170275)

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Record Information

Version

2.0

Created at

2022-09-03 06:24:11 UTC

Updated at

2022-09-03 06:24:12 UTC

NP-MRD ID

NP0170275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid

Description

(3S,4S)-3,4-dihydroxy-N-[(2R,3S,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic 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. Based on a literature review very few articles have been published on (3S,4S)-3,4-dihydroxy-N-[(2R,3S,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208242D          

 48 47  0  0  1  0            999 V2000
   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
   27.9019    7.8592    0.0000 C   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
   29.3309    7.8592    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 N   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
   33.6177    7.0342    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   35.0466    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.7611    9.0967    0.0000 O   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
  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  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 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
M  END

     RDKit          3D

129128  0  0  0  0  0  0  0  0999 V2000
   13.9221   -2.1390   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3053   -2.7523    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538   -1.7281    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -0.5165    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3820    0.5605    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    0.9999    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7446    1.5703   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7403    2.0631   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    1.2005   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    0.4391   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620    1.2499   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    2.2735   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.9126   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    1.0087   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    1.2920   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    1.1508    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.2788    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -1.2330    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.1720    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.0278    2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.4252    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.6040    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.0395    1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.0543    1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9141   -2.4526    2.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.3206    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.9509   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -1.1526   -1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1297    0.1823   -1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -1.2806   -1.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2438   -2.7826   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396   -3.4792   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133   -0.6980    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9139    0.1453    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926    0.5263    2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0022    0.7981   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364    2.2828   -0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8330    2.9174    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7600    2.9156   -1.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7783    2.2189   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0669    3.3754   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9714    2.3576   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3576    1.2626   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2871    0.2758   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7339   -0.4247    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0450   -2.2634   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2000   -2.9563   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8323   -1.5895   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634   -2.9875    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650   -3.6313   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095   -2.1969    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125   -1.5041    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6697   -0.1532    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0045   -0.8245    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    0.1999    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458    1.4146    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6693    1.8122    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302    0.1246    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120    0.9038   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9702   -2.2699    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9419    2.9184    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9623    1.7530   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5213    0.7736   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2206    0.8056   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4726   -0.5156   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3349    0.3081    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8082   -1.0233    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4482   -0.8041    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0383   -1.8049    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3443   -3.2278    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7511   -3.1500    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9108   -3.0105   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5206   -1.2823   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5673   -2.5481   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 34 35  1  0
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 41 42  1  0
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 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  6
 25 97  1  0
 26 98  1  0
 27 99  1  0
 28100  1  6
 29101  1  0
 30102  1  6
 31103  1  0
 31104  1  0
 32105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  6
 38110  1  0
 39111  1  6
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 42116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 48129  1  0
M  END


  Mrv1652309032208242D          

 48 47  0  0  1  0            999 V2000
   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
   27.9019    7.8592    0.0000 C   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
   29.3309    7.8592    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1887    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 N   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
   33.6177    7.0342    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   35.0466    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611    8.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.7611    9.0967    0.0000 O   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
  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  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 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
M  END
> <DATABASE_ID>
NP0170275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)\C=C\[C@H](O)[C@@H](CO)N=C(O)C[C@H](O)[C@@H](O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81NO6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(44)32-33-38(45)37(35-43)42-41(48)34-40(47)39(46)31-29-27-10-8-6-4-2/h32-33,36-40,43-47H,3-31,34-35H2,1-2H3,(H,42,48)/b33-32+/t36-,37-,38+,39+,40+/m1/s1

> <INCHI_KEY>
UZGYBDZGERJBMR-PGDBFIMUSA-N

> <FORMULA>
C41H81NO6

> <MOLECULAR_WEIGHT>
684.1

> <EXACT_MASS>
683.606389332

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.0180997855363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3,4-dihydroxy-N-[(2R,3S,4E,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
11.260414184666665

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.671921774046133

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.418361475321605

> <JCHEM_PKA_STRONGEST_BASIC>
2.6860049110950963

> <JCHEM_POLAR_SURFACE_AREA>
133.74

> <JCHEM_REFRACTIVITY>
202.89690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3,4-dihydroxy-N-[(2R,3S,4E,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      58.752  16.980   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      60.086  14.670   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      60.086  13.130   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      61.419  12.360   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      61.419  15.440   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      62.753  14.670   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      62.753  13.130   0.000  0.00  0.00           O+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  O   UNK     0      65.420  13.130   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      66.754  15.440   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      66.754  16.980   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      68.088  14.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      69.421  15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      70.755  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      72.089  15.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      73.422  14.670   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      74.756  15.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      76.090  14.670   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      77.423  15.440   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                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S)-3,4-Dihydroxy-N-[(2R,3S,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidate	Generator

Chemical Formula

C₄₁H₈₁NO₆

Average Mass

684.1000 Da

Monoisotopic Mass

683.60639 Da

IUPAC Name

(3S,4S)-3,4-dihydroxy-N-[(2R,3S,4E,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid

Traditional Name

(3S,4S)-3,4-dihydroxy-N-[(2R,3S,4E,6R)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)\C=C\[C@H](O)[C@@H](CO)N=C(O)C[C@H](O)[C@@H](O)CCCCCCCC

InChI Identifier

InChI=1S/C41H81NO6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(44)32-33-38(45)37(35-43)42-41(48)34-40(47)39(46)31-29-27-10-8-6-4-2/h32-33,36-40,43-47H,3-31,34-35H2,1-2H3,(H,42,48)/b33-32+/t36-,37-,38+,39+,40+/m1/s1

InChI Key

UZGYBDZGERJBMR-PGDBFIMUSA-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
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	8.27	ALOGPS
logP	11.26	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	133.74 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	202.9 m³·mol⁻¹	ChemAxon
Polarizability	90.02 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

28282842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163074932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid (NP0170275)

MOL for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

3D MOL for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

3D SDF for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

3D-SDF for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

PDB for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

3D PDB for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

SMILES for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

INCHI for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

Structure for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)

3D Structure for NP0170275 ((3s,4s)-3,4-dihydroxy-n-[(2r,3s,4e,6r)-1,3,6-trihydroxynonacos-4-en-2-yl]dodecanimidic acid)