NP-MRD: Showing NP-Card for n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid (NP0172645)

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Record Information

Version

2.0

Created at

2022-09-03 09:36:45 UTC

Updated at

2022-09-03 09:36:45 UTC

NP-MRD ID

NP0172645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid

Description

N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid is found in Erigeron canadensis. N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500402D          

 47 46  0  0  0  0            999 V2000
   -3.1519    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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

128127  0  0  0  0  0  0  0  0999 V2000
  -11.5217    2.2898   -3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1409    1.8990   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6935    0.4788   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2753    0.0852   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3969    0.2633   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2290   -0.0750    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9830   -1.4446    1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7609   -2.1632    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4803   -1.4334    1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709   -2.2181    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877   -3.5730    1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -3.8645    3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968   -3.4582    4.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -2.1267    4.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042   -1.0259    3.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -1.3889    3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.1684    2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.4765    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -0.4224    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.0310   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    1.1845   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.7806   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    2.9851   -1.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1972    3.9090   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    3.6433   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    2.8588   -1.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2313    1.6834   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    2.6643   -2.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3674    3.9873   -3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    4.6091   -3.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.2095   -2.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.3539   -2.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.9393   -3.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.9527   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    0.4264   -3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -0.1072   -3.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7603    0.6942   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    0.9075   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316    1.7949   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988    1.9347    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364    0.7639    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3301   -0.0191    2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476   -0.6587    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2567   -1.4442    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.0693    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2035   -2.8616    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9057   -3.4502   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.4306   -4.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6323    2.5778   -4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2677    3.1181   -3.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0968    1.9971   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4026    2.6110   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5582   -0.1568   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8655    0.2659   -3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603    0.8089   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861   -0.9268   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3338   -0.2128   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913    1.3853   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1578    0.3172    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4111    0.6429    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0374   -1.5345    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9153   -2.0511    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7666   -3.1442    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7560   -2.5448    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4856   -1.2045    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4769   -0.4692    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -2.3753    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3701   -1.6484    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -4.2827    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   -4.0109    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2099   -3.5794    3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179   -5.0356    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -4.1510    5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -3.8997    3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -2.2274    5.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.7164    5.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -0.5448    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -0.1803    4.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -1.6341    3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -2.2763    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.2269    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    0.6171    3.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -0.7908    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.6887   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.8183   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    0.2223   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    1.5899   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.3112   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    2.7799   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    4.8094   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    4.6832   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    3.8217   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    3.5190   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.9047    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    1.9181   -3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    4.6319   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    3.7258   -3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    4.6856   -4.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    2.5415   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    0.3783   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870    1.9698   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    1.1620   -4.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -0.4261   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6881   -1.1302   -2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -0.4323   -4.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.6576   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.1278   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    1.2495   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -0.1428   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    1.6233   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978    2.8376   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    2.4718    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017    2.6235    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087    0.0382    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888    1.1515    2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0474    0.5366    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039   -0.8771    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4428   -1.4075    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.0110    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9022   -0.7428    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536   -2.2645    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308   -1.2976   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   -2.7396    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9173   -2.0991    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9063   -3.6244    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4232   -2.6491   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6509   -4.2024    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2530   -3.9831   -0.7453 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
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  6  7  1  0
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  9 10  1  0
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 11 12  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
 40 41  1  0
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  1 48  1  0
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  2 52  1  0
  3 53  1  0
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  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
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  7 61  1  0
  7 62  1  0
  8 63  1  0
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  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
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 11 70  1  0
 12 71  1  0
 12 72  1  0
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 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
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 17 81  1  0
 17 82  1  0
 18 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  0
 22 88  1  0
 23 89  1  6
 24 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  1
 27 94  1  0
 28 95  1  6
 29 96  1  0
 29 97  1  0
 30 98  1  0
 31 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
 44121  1  0
 45122  1  0
 45123  1  0
 46124  1  0
 46125  1  0
 47126  1  0
 47127  1  0
 47128  1  0
M  END


  Mrv1533004261500402D          

 47 46  0  0  0  0            999 V2000
   -3.1519    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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>
NP0172645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC=CCC=CC(O)CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)37-41(46)40(38-44)43-42(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,39-41,44-46H,3-26,28,30-32,34,36-38H2,1-2H3,(H,43,47)

> <INCHI_KEY>
ZMDDPERBGNFDFV-UHFFFAOYSA-N

> <FORMULA>
C42H81NO4

> <MOLECULAR_WEIGHT>
664.113

> <EXACT_MASS>
663.616560092

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.80144065293825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanamide

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
12.600470274000003

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.293848131476587

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.649353916243339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432888989198248

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
205.32620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.884   7.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.550   8.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.216   7.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.883   8.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.549   7.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.785   8.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.118   7.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.452   8.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.786   7.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.120   8.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.453   7.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.787   8.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.121   7.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.454   8.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.788   7.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.122   8.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.455   7.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.789   8.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.123   7.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.456   8.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.456   9.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.790  10.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.456  12.773   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.791  14.313   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.125  15.083   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      26.125  12.003   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      27.458  14.313   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.130  12.773   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                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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-(1,3,5-Trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidate	Generator

Chemical Formula

C₄₂H₈₁NO₄

Average Mass

664.1130 Da

Monoisotopic Mass

663.61656 Da

IUPAC Name

N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanamide

Traditional Name

N-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC=CCC=CC(O)CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(45)37-41(46)40(38-44)43-42(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h27,29,33,35,39-41,44-46H,3-26,28,30-32,34,36-38H2,1-2H3,(H,43,47)

InChI Key

ZMDDPERBGNFDFV-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
Erigeron canadensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
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	9.91	ALOGPS
logP	12.6	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-1	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	37	ChemAxon
Refractivity	205.33 m³·mol⁻¹	ChemAxon
Polarizability	88.8 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

85372772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid (NP0172645)

MOL for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

3D MOL for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

3D SDF for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

3D-SDF for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

PDB for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

3D PDB for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

SMILES for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

INCHI for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

Structure for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)

3D Structure for NP0172645 (n-(1,3,5-trihydroxyheptacosa-6,9-dien-2-yl)pentadecanimidic acid)