NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid (NP0284393)

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Record Information

Version

2.0

Created at

2022-09-09 12:04:01 UTC

Updated at

2022-09-09 12:04:01 UTC

NP-MRD ID

NP0284393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid

Description

(2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid is found in Stenochlaena palustris.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214042D          

 58 58  0  0  1  0            999 V2000
  -12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    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  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 18 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 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
 47 48  1  0  0  0  0
 48 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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

149149  0  0  0  0  0  0  0  0999 V2000
   -0.0001   10.1763   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    9.4551   -2.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    8.0882   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    7.3062   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    5.9544   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.0730   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    3.7767   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565    2.8809   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.5451   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    1.6949    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    1.3078    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.6418    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -0.7729    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -1.5673    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -2.0823    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -2.8589    1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324   -3.8211    2.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -3.5743    0.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6480   -4.3768    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -5.1701    1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -5.9079    1.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4852   -7.2803    1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -7.8209    2.8981 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734   -8.2539    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -8.8116    3.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -6.9094    4.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8752   -7.7496    5.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -6.0255    4.4741 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8268   -5.0197    5.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1636   -5.4515    3.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5404   -5.6683    3.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -2.7459   -0.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -3.1234   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -4.3738   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -2.1419   -3.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7500   -1.0729   -2.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -1.7720   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -0.7623   -4.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -0.5686   -4.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.1481   -3.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.0153   -3.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.3542   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    0.4999   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.7470   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.9278   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -0.1385   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7505   -0.5754   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510    0.5315   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6166    1.0919   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6801    0.0616   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9016    0.6595   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5764    1.2053   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7753    1.7442    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4258    2.8366   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4859    3.9777   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2496    5.0471   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2756    6.1773   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9581    7.3143   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   10.2355   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    9.6459   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   11.2490   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   10.0375   -2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    9.3927   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    7.4899   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    8.1482   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    7.1839   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    7.8029   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    6.1338   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    5.4426   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9090   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    5.5133   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    4.0406   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    3.3561   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    2.7205   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    3.3856   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.9910   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.9285   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.1976    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    1.5168    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    1.1950    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.6201   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.7860    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.2481    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.6670   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -1.9102    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -2.2157    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -4.3301    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -4.3519    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -3.6438    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -4.9400   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -5.6765    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -8.7578    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -8.9871    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -7.3834    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -8.4430    3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -6.3443    3.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -7.2714    5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514   -6.6013    5.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -5.3028    5.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -4.3424    3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0284393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,40-46,48,50-55H,3-25,27,29-33,35,37-39H2,1-2H3,(H,49,56)/b28-26-,36-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1

> <INCHI_KEY>
WJKBJBJBUDIMHM-YPXPOPQXSA-N

> <FORMULA>
C48H91NO9

> <MOLECULAR_WEIGHT>
826.254

> <EXACT_MASS>
825.669383514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
105.45261195477886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid

> <JCHEM_LOGP>
12.237685367666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203428504857106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9775095473787987

> <JCHEM_PKA_STRONGEST_BASIC>
1.722004743204488

> <JCHEM_POLAR_SURFACE_AREA>
172.43

> <JCHEM_REFRACTIVITY>
238.12750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      -6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340  -3.850   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   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   21   31                                                  
CONECT   31   30                                                            
CONECT   32   18   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₉₁NO₉

Average Mass

826.2540 Da

Monoisotopic Mass

825.66938 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CC\C=C/CCCCCCCCC

InChI Identifier

InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,40-46,48,50-55H,3-25,27,29-33,35,37-39H2,1-2H3,(H,49,56)/b28-26-,36-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1

InChI Key

WJKBJBJBUDIMHM-YPXPOPQXSA-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
Stenochlaena palustris	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	12.24	ChemAxon
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	238.13 m³·mol⁻¹	ChemAxon
Polarizability	105.45 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid (NP0284393)

MOL for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

3D MOL for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

3D SDF for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

3D-SDF for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

PDB for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

3D PDB for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

SMILES for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

INCHI for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

Structure for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)

3D Structure for NP0284393 ((2r)-2-hydroxy-n-[(2s,3r,4e,8z)-3-hydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetracosanimidic acid)