NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid (NP0296939)

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Record Information

Version

2.0

Created at

2022-09-10 06:50:38 UTC

Updated at

2022-09-10 06:50:38 UTC

NP-MRD ID

NP0296939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. 2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid is found in Sinularia leptoclados. 2-Hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516422D          

 43 42  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

118117  0  0  0  0  0  0  0  0999 V2000
   13.6089    3.4161    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2176    3.2151    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3512    2.3019   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    1.0271   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686   -0.0207   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241   -0.4697   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9489   -1.0147   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269   -1.4934   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.0418   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -1.0411    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    0.0899   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.1216   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   -0.6132   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -1.9231   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -2.5247    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -1.8640    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6061   -0.0904    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.5987    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4096   -1.7825    2.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.6300    0.1680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -0.7364   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    0.1947   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.9341   -1.3196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9272   -0.1662   -2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6180   -0.2916   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0592   -0.4196   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5943    1.7631    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8366    2.3918   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2102    0.6860   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5739    0.0372   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6106    4.3585    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5581    2.6887    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9118   -2.6125   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2657   -2.8238   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7333   -1.5598    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  1
 21 84  1  0
 22 85  1  6
 23 86  1  0
 24 87  1  1
 25 88  1  0
 25 89  1  0
 26 90  1  0
 27 91  1  0
 30 92  1  6
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
M  END


  Mrv1533004241516422D          

 43 42  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-34(40)36(42)33(32-39)38-37(43)35(41)31-29-27-25-22-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43)

> <INCHI_KEY>
JQFUMCWIDMRPBE-UHFFFAOYSA-N

> <FORMULA>
C37H75NO5

> <MOLECULAR_WEIGHT>
614.009

> <EXACT_MASS>
613.564524519

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.02505849771237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanamide

> <ALOGPS_LOGP>
8.60

> <JCHEM_LOGP>
10.459105807666667

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
181.4698

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      56.608  23.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      59.275  23.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      61.943  23.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      63.276  22.673   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      63.276  21.133   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      64.610  23.443   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      64.610  24.983   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      65.944  21.133   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      67.277  20.363   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      67.277  23.443   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      68.611  21.133   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      69.945  24.983   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      85.949  23.443   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidate	Generator

Chemical Formula

C₃₇H₇₅NO₅

Average Mass

614.0090 Da

Monoisotopic Mass

613.56452 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)tetradecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H75NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-34(40)36(42)33(32-39)38-37(43)35(41)31-29-27-25-22-14-12-10-8-6-4-2/h33-36,39-42H,3-32H2,1-2H3,(H,38,43)

InChI Key

JQFUMCWIDMRPBE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia leptoclados	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
N-acyl-4-hydroxysphinganine
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	8.6	ALOGPS
logP	10.46	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	181.47 m³·mol⁻¹	ChemAxon
Polarizability	82.03 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

21775586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid (NP0296939)

MOL for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

3D MOL for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

3D SDF for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

3D-SDF for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

PDB for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

3D PDB for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

SMILES for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

INCHI for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

Structure for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)

3D Structure for NP0296939 (2-hydroxy-n-(1,3,4-trihydroxytricosan-2-yl)tetradecanimidic acid)