NP-MRD: Showing NP-Card for 1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate (NP0150686)

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Record Information

Version

2.0

Created at

2022-09-02 06:52:48 UTC

Updated at

2022-09-02 06:52:49 UTC

NP-MRD ID

NP0150686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate

Description

1-{[6-(Aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively. 1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate is found in Avrainvillea nigricans. 1-{[6-(Aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503252D          

 55 55  0  0  0  0            999 V2000
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7248   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 18 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

142142  0  0  0  0  0  0  0  0999 V2000
   -2.0633   -4.5646   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.8805    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -4.0216    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -4.4355    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162   -3.5605    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122   -3.9012   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -3.7144   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -2.3183   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058   -1.3438   -2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0859    0.0479   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    0.7264   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164    0.8263   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    1.5876    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205    1.7738    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    0.4960    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    0.7588    3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -0.4382    4.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.2105    4.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828   -2.1873    5.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.8985    3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -1.6268    3.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.0104    2.9079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8496    0.4682    3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.8728    4.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.2485    4.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0137    2.7289    4.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    4.0796    4.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5412    4.5000    4.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    3.7754    3.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    4.9414    4.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0063    6.1769    4.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    4.3371    5.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9657    5.0521    5.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    2.8666    5.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3060    2.3385    5.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -1.5511    2.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -2.2234    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.3631    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -2.7783    1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.9233    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.8972   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.0232   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.4379   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.9647   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.3545   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    3.4945   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.7497   -2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.7293   -3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    3.0125   -4.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    1.9794   -5.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.9051   -5.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    0.8993   -5.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -0.5195   -5.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -1.0047   -4.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779   -2.4395   -4.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -5.2380   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -3.5303   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -4.7831   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -4.6360    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -5.9480    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -2.9583    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -4.1993    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -5.4998    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -4.2825   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106   -3.8705    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -2.5206    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629   -4.9681   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401   -3.3272   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5495   -4.0286   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665   -4.3993   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -2.0831   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032   -2.3562   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8472   -1.3502   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -1.6705   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9196    0.1833   -3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0180    0.6602   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    0.2836   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.7782   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350   -0.1571    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.4590   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    1.0446   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    2.5628   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    2.4454    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402    2.3906    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -0.0462    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.0787    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694    1.3020    4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    1.5050    4.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1047   -1.1217    4.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889   -0.1355    5.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -2.7064    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.4860    4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.1667    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    0.8407    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.9674    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    2.6563    3.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    4.2515    3.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    5.5758    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    4.4056    5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    3.1039    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    3.2295    4.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    5.1833    5.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    6.4581    3.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    4.3094    4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    5.7733    6.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181503252D          

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M  END
> <DATABASE_ID>
NP0150686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CN)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3

> <INCHI_KEY>
KJILUUUMZVFMFK-UHFFFAOYSA-N

> <FORMULA>
C45H87NO9

> <MOLECULAR_WEIGHT>
786.189

> <EXACT_MASS>
785.638083385

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.48414503710269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
11.903650999666667

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.239127759304953

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217927287668118

> <JCHEM_PKA_STRONGEST_BASIC>
8.7961535819243

> <JCHEM_POLAR_SURFACE_AREA>
157.76999999999998

> <JCHEM_REFRACTIVITY>
220.17370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.676  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.343  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.010  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.678  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.345  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      46.679  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      48.012  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      49.346  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      52.013  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      53.347  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      53.347 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.681 -11.550   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      54.681 -13.090   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      52.013 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      52.013 -13.090   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      50.680 -10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      49.346 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      50.680  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      49.346  -8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      52.013  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      53.347  -6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      57.348  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      58.682  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.349  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      64.017  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      65.350  -3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      66.684  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      68.018  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      69.351  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      70.685  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      72.019  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      73.352  -3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      74.686  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      76.020  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoic acid	Generator

Chemical Formula

C₄₅H₈₇NO₉

Average Mass

786.1890 Da

Monoisotopic Mass

785.63808 Da

IUPAC Name

1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CN)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3

InChI Key

KJILUUUMZVFMFK-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
Avrainvillea nigricans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthraquinones

Direct Parent

Phenanthraquinones

Alternative Parents

Substituents

Phenanthraquinone
Hydrophenanthrene
1-naphthol
Naphthalene
Aryl ketone
Quinone
O-quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.41	ALOGPS
logP	11.9	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.77 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	220.17 m³·mol⁻¹	ChemAxon
Polarizability	100.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

73061885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate (NP0150686)

MOL for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

3D MOL for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

3D SDF for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

3D-SDF for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

PDB for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

3D PDB for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

SMILES for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

INCHI for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

Structure for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)

3D Structure for NP0150686 (1-{[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)