NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid (NP0189261)

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Record Information

Version

2.0

Created at

2022-09-04 05:42:58 UTC

Updated at

2022-09-04 05:42:58 UTC

NP-MRD ID

NP0189261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid is found in Pseudopterogorgia australiensis. 2-Hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519482D          

 44 43  0  0  0  0            999 V2000
   19.6086   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   31.7546   13.3835    0.0000 O   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
   32.4690   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   10.9085    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   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
   37.4703   12.5585    0.0000 C   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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
   14.9155    2.7582   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7098    1.7610   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    1.9244   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    0.9663    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978   -0.4518    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3784   -1.1906   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   -1.4698   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8743   -0.5439   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571    0.5606   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    1.3638   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    0.5965   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657   -0.0350    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    0.9953    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    1.9563    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    1.2833    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936    0.6198    2.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.1119    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.7149    2.0046 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4843    1.2563    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.2293    1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.5809    3.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.6675    0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.6028    0.5920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0046   -3.0203    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -3.2533    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.1857   -0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6532   -1.2006   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -2.0175   -0.7089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2443   -3.3181   -1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -1.4410   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -2.2294   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -2.3482   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640   -1.0479   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2206   -1.2176    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3377   -2.1509    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3208   -2.3339    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1814   -1.2654    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1903   -0.6759    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8022    0.1348   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1022    1.4421    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7135    2.1335   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8679    2.4205   -1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8735    3.2926   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7897   -2.3744   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0263   -0.0296   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749   -1.1009   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998    0.3206    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597    1.3402   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    2.2507    0.2724 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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  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
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  1
 19 81  1  0
 22 82  1  0
 23 83  1  1
 24 84  1  0
 24 85  1  0
 25 86  1  0
 26 87  1  1
 27 88  1  0
 28 89  1  1
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 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
 44121  1  0
M  END


  Mrv1533004171519482D          

 44 43  0  0  0  0            999 V2000
   19.6086   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   31.7546   13.3835    0.0000 O   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
   32.4690   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   10.9085    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   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
   37.4703   12.5585    0.0000 C   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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)

> <INCHI_KEY>
CGVOTCZGBHPNOI-UHFFFAOYSA-N

> <FORMULA>
C38H77NO5

> <MOLECULAR_WEIGHT>
628.036

> <EXACT_MASS>
627.580174583

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.5075578781333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanamide

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
10.903674472666667

> <ALOGPS_LOGS>
-6.61

> <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>
110.02000000000001

> <JCHEM_REFRACTIVITY>
186.0708

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      36.603  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      56.608  23.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      59.275  23.443   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      59.275  24.983   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      60.609  21.133   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      61.943  23.443   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      63.276  22.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.276  21.133   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      64.610  20.363   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      64.610  23.443   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      64.610  24.983   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      65.944  21.133   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      67.277  23.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   44  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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidate	Generator

Chemical Formula

C₃₈H₇₇NO₅

Average Mass

628.0360 Da

Monoisotopic Mass

627.58017 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)nonadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)

InChI Key

CGVOTCZGBHPNOI-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
Pseudopterogorgia australiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	8.81	ALOGPS
logP	10.9	ChemAxon
logS	-6.6	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	35	ChemAxon
Refractivity	186.07 m³·mol⁻¹	ChemAxon
Polarizability	83.51 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

72783786

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-trihydroxynonadecan-2-yl)nonadecanimidic acid (NP0189261)

MOL for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

3D MOL for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

3D SDF for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

3D-SDF for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

PDB for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

3D PDB for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

SMILES for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

INCHI for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

Structure for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)

3D Structure for NP0189261 (2-hydroxy-n-(1,3,4-trihydroxynonadecan-2-yl)nonadecanimidic acid)