NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid (NP0305864)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 22:00:11 UTC

Updated at

2022-09-10 22:00:11 UTC

NP-MRD ID

NP0305864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid is found in Erimacrus isenbeckii. 2-Hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509332D          

 46 45  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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
M  END

     RDKit          3D

127126  0  0  0  0  0  0  0  0999 V2000
  -15.9606    0.1319    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0970   -1.0525    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1841   -2.1766    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6924   -1.7681    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3128   -1.3157    2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9304   -0.9683    2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1727    0.0926    2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8871   -0.0806    0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    1.1198    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7790    0.8722   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062    1.8781   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284    2.2639   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803    1.2410   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310    0.0934   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029    0.5563    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    1.1657    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.3617    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -0.4160   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    0.2147   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.3258   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.0323   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.0566   -1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.0138   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.9632   -1.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6941   -0.4613   -3.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.7586   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.2306    0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -0.0755   -1.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    0.2426   -1.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9100    1.3183   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.8985    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -0.9616   -0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3821   -1.5874    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -1.0803   -0.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6066   -2.4936   -1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -0.7449    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427    0.6231    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    1.7675    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    2.1616   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8581    1.3045   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458    0.3147   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4385   -0.5846   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1256   -1.6718   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0341   -1.4437    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4532   -0.9137    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5609   -0.7418    3.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9909    0.5482    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4343   -0.0615   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4176    0.9743    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1791   -1.4086    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9206   -0.7371    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3496   -3.0610    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4564   -2.4848    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6904   -0.8814    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1359   -2.6351    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9897   -0.4389    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6333   -2.1264    3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9455   -0.6950    4.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3178   -1.9372    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1505    0.1849    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6162    1.1089    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7848   -0.0095    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3709   -1.0195    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578    1.9811    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764    1.2328    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5362   -0.2079   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8441    0.9175   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0071    1.5467   -2.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6823    2.8075   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559    3.0869   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175    2.8054   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502    0.7814   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627    1.7400   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461   -0.6008   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -0.5237   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975   -0.3179    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9454    1.3025    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409    1.6492    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511    2.1005    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.0661    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.3018    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679   -1.3705   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.8681   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    0.4273   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.6146   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    2.1194   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    1.8385   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.6809   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.9811   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.3946   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.9790   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    1.0022   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.4040   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -2.0004   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.5175   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    0.2845   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    0.7103   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    1.8886    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    2.1000   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.9621    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -1.7725   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -2.5544    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.6485   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302   -2.5728   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059   -1.2585    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -1.3801    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219    0.5998    1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.8212    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    2.6926    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475    1.8838   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    3.0833   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548    2.7067    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    1.8960   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4114    0.7549   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9792   -0.1160    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    1.0770    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1595    0.0166   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7699   -1.0677   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642   -2.4457    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7066   -2.2582   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854   -2.4599    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615   -0.8664    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543   -1.7041    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8570   -0.0204    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.5816    3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0282    0.2474    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0183   -0.6553    4.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 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
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 24 94  1  6
 25 95  1  0
 28 96  1  0
 29 97  1  6
 30 98  1  0
 30 99  1  0
 31100  1  0
 32101  1  6
 33102  1  0
 34103  1  6
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 40114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 44122  1  0
 45123  1  0
 45124  1  0
 46125  1  0
 46126  1  0
 46127  1  0
M  END


  Mrv1533004241509332D          

 46 45  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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
M  END
> <DATABASE_ID>
NP0305864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)

> <INCHI_KEY>
QLUFIBOCWIEUML-UHFFFAOYSA-N

> <FORMULA>
C40H81NO5

> <MOLECULAR_WEIGHT>
656.09

> <EXACT_MASS>
655.611474712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
87.90803506289367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanamide

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
11.79281180266667

> <ALOGPS_LOGS>
-6.77

> <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>
195.2728

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanamide

> <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      38.913  24.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      56.250  24.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.585  24.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      62.919  24.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      66.920  24.776   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      69.587  26.316   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      70.921  24.006   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      70.921  22.466   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      72.255  24.776   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      73.588  22.466   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      74.922  21.696   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      74.922  26.316   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      76.256  22.466   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      89.592  24.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      90.926  24.776   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                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidate	Generator

Chemical Formula

C₄₀H₈₁NO₅

Average Mass

656.0900 Da

Monoisotopic Mass

655.61147 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentacosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)

InChI Key

QLUFIBOCWIEUML-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
Erimacrus isenbeckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	9.18	ALOGPS
logP	11.79	ChemAxon
logS	-6.8	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	37	ChemAxon
Refractivity	195.27 m³·mol⁻¹	ChemAxon
Polarizability	87.91 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

138245226

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-trihydroxypentadecan-2-yl)pentacosanimidic acid (NP0305864)

MOL for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

3D MOL for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

3D SDF for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

3D-SDF for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

PDB for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

3D PDB for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

SMILES for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

INCHI for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

Structure for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)

3D Structure for NP0305864 (2-hydroxy-n-(1,3,4-trihydroxypentadecan-2-yl)pentacosanimidic acid)