NP-MRD: Showing NP-Card for n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid (NP0297718)

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Record Information

Version

2.0

Created at

2022-09-10 08:19:25 UTC

Updated at

2022-09-10 08:19:25 UTC

NP-MRD ID

NP0297718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid

Description

N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid is found in Dysoxylum lenticellatum and Munronia pinnata. N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505542D          

 47 46  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7144    8.9862    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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

130129  0  0  0  0  0  0  0  0999 V2000
   15.1101   -2.9929    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6189   -1.5960    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1481   -0.6471    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6323   -1.1104   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3833   -0.3570   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0514   -0.0982   -2.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357    0.6684   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8405    0.9601   -2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    1.7363   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5132    0.9904   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549    1.6990    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    2.0467   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.8852   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -0.1348    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -0.4834    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.1402   -0.0801 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5612    1.4563    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.6808    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2659   -0.7483    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.4873    2.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.0383   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.6712   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.8389   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    0.0878   -1.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3398   -0.7433   -2.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.5680   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.5159    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.4682   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.0704   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -0.3827   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.9190    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364    1.6196    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640    1.0597    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287   -0.0699    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0468   -0.5080    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9172    0.6191    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8002    1.2207    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5921    2.3439    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6145    1.8405    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8716    1.2689    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3947    0.2620    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4719    0.3291    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4364    0.2988   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6635   -0.9802   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5780   -2.1370   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2897   -1.8818   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1699   -3.0843   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392   -2.9712    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1490   -3.4971    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7529   -3.5923    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7101   -1.5736    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1813   -1.1918    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5514    0.3524    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0557   -0.6679    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -1.1887   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   -2.1884   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8910    0.6937   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0456   -0.8179   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055    0.5186   -3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.0700   -3.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900    1.5762   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7740   -0.0480   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    1.5678   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4265    0.0148   -3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493    1.8634   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805    2.7425   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888    0.0130   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7544   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    1.1453    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    2.6714    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267    2.5013    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    2.8479   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.2108   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    0.3856   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172   -0.6273    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -1.2517    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    0.1640   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    2.0775   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.6846   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -1.2677    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.2773    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.9172    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.9601   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.9656   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -0.4248   -3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    1.3111   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.1786    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.1054    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -1.1009    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -2.1290   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.2394    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.4712   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -2.0140   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -0.3750   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344   -1.0734    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    1.6566   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.8182    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395    2.6976    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    1.8484   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    0.8629    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    1.9008    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735   -0.9900    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7420    0.3051    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6213   -1.3847    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3946   -0.8117    3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3155    1.3611    3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6009    0.1382    3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6004    0.4349    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3144    1.4416    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0160    3.0146    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8325    2.9456    2.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1397    1.1266    4.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8309    2.7292    4.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4083    1.0762    4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5524    2.2317    2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4910    0.0201    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9121   -0.7616    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2974   -0.4311    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251505542D          

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   29.1394    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   42.7144    8.9862    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
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  9 10  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
NP0297718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)

> <INCHI_KEY>
WAYLDHLWVYQNSQ-UHFFFAOYSA-N

> <FORMULA>
C42H83NO4

> <MOLECULAR_WEIGHT>
666.129

> <EXACT_MASS>
665.632210157

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.99986205616712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanamide

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
13.550838543000001

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.814891279500138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.791429595544233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369913740404

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
204.0759

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      54.394  14.464   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      55.727  18.314   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      57.061  16.004   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.395  18.314   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      59.728  19.084   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      59.728  14.464   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      65.063  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      66.397  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      67.730  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      69.064  16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      70.398  16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      71.731  16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      73.065  16.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      74.399  16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      75.732  16.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      77.066  16.774   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      78.400  16.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      79.733  16.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-(1,3-Dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidate	Generator

Chemical Formula

C₄₂H₈₃NO₄

Average Mass

666.1290 Da

Monoisotopic Mass

665.63221 Da

IUPAC Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanamide

Traditional Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)

InChI Key

WAYLDHLWVYQNSQ-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
Dysoxylum lenticellatum	LOTUS Database	35616633
Munronia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen 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	9.98	ALOGPS
logP	13.55	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	204.08 m³·mol⁻¹	ChemAxon
Polarizability	91 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

54421250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid (NP0297718)

MOL for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

3D MOL for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

3D SDF for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

3D-SDF for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

PDB for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

3D PDB for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

SMILES for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

INCHI for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

Structure for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)

3D Structure for NP0297718 (n-(1,3-dihydroxyoctadec-4-en-2-yl)-2-hydroxytetracosanimidic acid)