NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid (NP0316371)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 15:31:29 UTC

Updated at

2022-09-11 15:31:29 UTC

NP-MRD ID

NP0316371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid

Description

2-Hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic 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. 2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid is found in Lonicera japonica. 2-Hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514502D          

 53 52  0  0  0  0            999 V2000
    7.7053   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   20.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   19.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   18.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   18.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   17.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   17.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   16.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   15.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   14.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   13.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
M  END

     RDKit          3D

144143  0  0  0  0  0  0  0  0999 V2000
  -18.5045   -0.9682   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8185   -1.5327   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8724   -0.5177    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7762   -0.1054   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9205   -1.2828   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8391   -0.8799   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8869    0.1383   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0726   -0.2327   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1813    0.9885   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2557    0.8870    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4980    2.2228    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7323    2.4451   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6692    1.4111   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319    1.5138    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815    0.5681    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -0.8735    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -1.3301    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.0842    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -1.8317    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.3389    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.0533    2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    0.6880    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    0.0527    0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3005    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.7069   -0.8114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5983    0.5328   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    0.2338   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.2107   -1.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8506    1.3514   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.9334   -0.6984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8225   -1.6033   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.8925   -2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -0.6169    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.2977    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.4702    2.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   -0.8858    2.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4043   -2.2033    2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -0.8560    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    0.5081    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    1.4772    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168    1.2838    2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782    1.2115    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9707   -0.0180    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880    0.1611   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627    0.5714   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    0.7623   -2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0772    1.2108   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2490    0.4326   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    0.1475   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8062   -0.6966   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9758    0.0166   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2063   -0.8814   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4951   -1.1394    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5256    0.1342   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5596   -1.3117   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0716   -1.4100   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2557   -2.4335   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5720   -1.8795    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4844   -0.9772    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4293    0.4022    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2281    0.7715   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3395    0.2368   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5250   -1.7746   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5397   -2.0578   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2719   -1.8398   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2884   -0.6185   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1360    0.3038   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3324    1.1282   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7975   -0.3111    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4979   -1.1486   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8673    1.8818   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243    1.1065   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5674    0.0563    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.8055    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2735    3.0354    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8593    2.3105    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3763    2.6044   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2310    3.4604   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1828    1.5921   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660    0.4311   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1050    1.4038    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2286    2.5423    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    0.8206    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.7799   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.4127    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -1.2685   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1444   -0.9012    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -2.4264    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -1.5099    3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -0.0287    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -2.9349    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -2.0833    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    0.6928    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.1922    3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.7662    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.7182    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.1000    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -1.8933    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.8462   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.4310   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.8303   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.7776   -2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1449   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    2.2055   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.6293   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -2.5606   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.9921   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -2.5659   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.3934    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -0.2848    3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -2.4238    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -1.6109    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -1.1881    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    1.0019    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    0.5409   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.7016    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    2.4797    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047    2.1882    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    0.4102    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155    1.3226    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8169    2.1416    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.6128    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847   -0.7928    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2442    1.0144   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -0.7333   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6100   -0.2822   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482    1.5230   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.5150   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -0.1753   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1536    2.2318   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635    1.5017   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1924    0.9659   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3004   -0.5677   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164    1.1155    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717   -0.4453    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5721   -1.6672   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.8675    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8681    0.1537   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1394    1.0151   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1037   -1.8362   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0836   -0.3758   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -2.2217    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5850   -0.9032    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9134   -0.4803    1.3150 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  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 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
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
 20 92  1  0
 21 93  1  0
 21 94  1  0
 22 95  1  0
 22 96  1  0
 23 97  1  1
 24 98  1  0
 25 99  1  1
 26100  1  0
 27101  1  0
 27102  1  0
 28103  1  6
 29104  1  0
 30105  1  1
 31106  1  0
 31107  1  0
 32108  1  0
 33109  1  0
 36110  1  1
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
 41119  1  0
 42120  1  0
 42121  1  0
 43122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 45127  1  0
 46128  1  0
 46129  1  0
 47130  1  0
 47131  1  0
 48132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 51138  1  0
 51139  1  0
 52140  1  0
 52141  1  0
 53142  1  0
 53143  1  0
 53144  1  0
M  END


  Mrv1533004231514502D          

 53 52  0  0  0  0            999 V2000
    7.7053   20.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   20.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   19.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   18.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   18.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   17.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   17.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   16.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   15.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   14.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   13.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
M  END
> <DATABASE_ID>
NP0316371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC=CCCC(O)C(O)CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)

> <INCHI_KEY>
WMSTYORGQUJTHV-UHFFFAOYSA-N

> <FORMULA>
C46H91NO6

> <MOLECULAR_WEIGHT>
754.235

> <EXACT_MASS>
753.684639654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.8616555089759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanamide

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
12.638789603

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.597974198998134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699496344947264

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78968016788307

> <JCHEM_POLAR_SURFACE_AREA>
130.25

> <JCHEM_REFRACTIVITY>
225.62130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      14.383  39.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.383  37.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.717  36.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.717  35.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.051  34.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.051  32.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.384  32.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.384  30.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.718  29.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.718  28.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.052  27.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.052  26.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.385  25.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.385  23.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.719  22.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.719  21.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.053  20.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.053  19.084   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.387  14.464   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.721  18.314   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      34.388  18.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.722  14.464   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.056  13.694   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      37.056  16.774   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.389  14.464   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      39.723  18.314   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidate	Generator

Chemical Formula

C₄₆H₉₁NO₆

Average Mass

754.2350 Da

Monoisotopic Mass

753.68464 Da

IUPAC Name

2-hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanamide

Traditional Name

2-hydroxy-N-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC=CCCC(O)C(O)CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)

InChI Key

WMSTYORGQUJTHV-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
Lonicera japonica	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
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.08	ALOGPS
logP	12.64	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.25 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	225.62 m³·mol⁻¹	ChemAxon
Polarizability	100.86 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

Not Available

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-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid (NP0316371)

MOL for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

3D MOL for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

3D SDF for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

3D-SDF for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

PDB for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

3D PDB for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

SMILES for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

INCHI for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

Structure for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)

3D Structure for NP0316371 (2-hydroxy-n-(1,3,5,6-tetrahydroxyoctacos-9-en-2-yl)octadecanimidic acid)