NP-MRD: Showing NP-Card for (8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone (NP0142652)

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Record Information

Version

2.0

Created at

2022-09-01 21:14:30 UTC

Updated at

2022-09-01 21:14:30 UTC

NP-MRD ID

NP0142652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone

Description

(8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on (8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223142D          

 54 53  0  0  1  0            999 V2000
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3704   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.7993   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5151   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.6598   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   46.3756   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   12.7499    0.0000 O   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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   15.8071   -1.9950   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8143    1.0431   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8350    1.8254    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2035    2.2028    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3741    0.2584    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0334    0.1941   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3599   -0.8129    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8374   -1.5118    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9733   -0.1291    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5055   -1.1525   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8327   -0.8631   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8851    1.2476    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2200    1.6426   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9570    2.3067   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7175    2.0839   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2885    2.9273   -2.1309 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
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 22 23  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  6
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  1
 10 71  1  0
 11 72  1  0
 11 73  1  0
 14 74  1  0
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 15 76  1  0
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 16 78  1  0
 16 79  1  0
 19 80  1  0
 19 81  1  0
 20 82  1  1
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 22 84  1  0
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 25 86  1  0
 25 87  1  0
 26 88  1  0
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 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  6
 34 99  1  0
 35100  1  0
 35101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 43108  1  0
 43109  1  0
 44110  1  6
 45111  1  0
 46112  1  0
 46113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 50117  1  0
 51118  1  0
 51119  1  0
 53120  1  0
 53121  1  0
 53122  1  0
M  END


  Mrv1652309012223142D          

 54 53  0  0  1  0            999 V2000
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3704   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.7993   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5151   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.6598   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   46.3756   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   12.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   12.7499    0.0000 O   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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0142652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)C[C@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCCCC(=O)C[C@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-18-35(48)26-39(52)22-31(44)14-7-5-8-15-32(45)23-40(53)27-36(49)19-11-20-37(50)28-41(54)24-33(46)16-9-12-29(2)42/h30,38-41,43,51-54H,3-28H2,1-2H3/t30-,38-,39+,40-,41+/m0/s1

> <INCHI_KEY>
DBQULWBPIZECMN-RAGKYSRASA-N

> <FORMULA>
C41H68O13

> <MOLECULAR_WEIGHT>
768.982

> <EXACT_MASS>
768.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.61665945355635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.086297761999998

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.671630818278189

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.263796506852902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7211632153705496

> <JCHEM_POLAR_SURFACE_AREA>
237.70999999999995

> <JCHEM_REFRACTIVITY>
202.77440000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      42.556  26.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.224  26.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.557  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.891  26.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.225  25.340   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      49.225  23.800   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      50.558  26.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.892  25.340   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      51.892  23.800   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      53.226  26.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.559  25.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      54.559  23.800   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      55.893  26.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      57.227  25.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.560  26.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      59.894  25.340   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      59.894  23.800   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      61.228  26.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      62.562  25.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      62.562  23.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      63.895  26.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      65.229  25.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      65.229  23.800   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      66.563  26.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      67.896  25.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      69.230  26.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      70.564  25.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      71.897  26.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      73.231  25.340   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      73.231  23.800   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      74.565  26.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      75.898  25.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      75.898  23.800   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      77.232  26.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      78.566  25.340   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      78.566  23.800   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      79.899  26.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      81.233  25.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      82.567  26.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      83.900  25.340   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      83.900  23.800   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      85.234  26.110   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      86.568  25.340   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      86.568  23.800   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      87.901  26.110   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      89.235  25.340   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      89.235  23.800   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      90.569  26.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      91.902  25.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      93.236  26.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      94.570  25.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      95.903  26.110   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      94.570  23.800   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₃

Average Mass

768.9820 Da

Monoisotopic Mass

768.46599 Da

IUPAC Name

(8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone

Traditional Name

(8R,16S,26R,34S,36S)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)C[C@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCCCC(=O)C[C@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCC(C)=O

InChI Identifier

InChI=1S/C41H68O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-18-35(48)26-39(52)22-31(44)14-7-5-8-15-32(45)23-40(53)27-36(49)19-11-20-37(50)28-41(54)24-33(46)16-9-12-29(2)42/h30,38-41,43,51-54H,3-28H2,1-2H3/t30-,38-,39+,40-,41+/m0/s1

InChI Key

DBQULWBPIZECMN-RAGKYSRASA-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Beta-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.91	ALOGPS
logP	3.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	237.71 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	202.77 m³·mol⁻¹	ChemAxon
Polarizability	85.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162991430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone (NP0142652)

MOL for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

3D MOL for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

3D SDF for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

3D-SDF for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

PDB for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

3D PDB for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

SMILES for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

INCHI for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

Structure for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)

3D Structure for NP0142652 ((8r,16s,26r,34s,36s)-8,16,26,34,36-pentahydroxyhentetracontan-2,6,10,14,18,24,28,32-octone)