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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:39:35 UTC

Update Date

2021-09-23 20:39:35 UTC

HMDB ID

HMDB0302784

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Methylene-cycloartanol palmitate

Description

24-methylene-cycloartanol palmitate belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylene-cycloartanol palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 24-methylene-cycloartanol palmitate can be found in french plantain, which makes 24-methylene-cycloartanol palmitate a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241212542D          

 51 55  0  0  0  0            999 V2000
    4.3293    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    1.4802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3293    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3293    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9004    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9004    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1859   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7986   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    1.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    3.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6745   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9601    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5311    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8167   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  3  9  1  1  0  0  0
  8 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
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 12 48  1  1  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 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
 26 28  1  0  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 25 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  4 50  1  1  0  0  0
  7 51  1  6  0  0  0
M  END

HMDB0302784
     RDKit          3D
24-Methylene-cycloartanol palmitate
131135  0  0  0  0  0  0  0  0999 V2000
  -11.5733    1.1717    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6343    0.2923    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1964    0.7458    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    0.1141   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6917    0.2993    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6088   -0.1992    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   -0.0895   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7649    0.8682   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054    1.5348   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.3939   -1.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6909   -0.6983   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.7115   -1.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5833    0.8276   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.3152   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.0806   -2.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0709    0.3467   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6019   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.5679   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -0.8182   -1.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948   -0.4934   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.4460   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.6899   -1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.1077    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.1646    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.3318    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.7976    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    0.9613   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -0.1878    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -0.9327   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -0.0235   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    0.5514    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771   -0.3638    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6944   -0.9867    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765   -1.6716    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9959   -0.8449   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    0.0586    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -0.8327    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.0075   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.7994   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.4797   -0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1417    0.4727    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.2337   -0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0493   -1.1830    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -1.3523    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -0.0212   -0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8783    0.9103    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1516   -1.0550    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4352   -1.2014    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5336   -1.1796    3.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8573    0.9821    3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.1971    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0592    0.4565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2143    1.8550    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9344    0.3896   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2204   -1.0083   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867    1.4381    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7347    0.6102    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -0.9784    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667   -0.5657    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.1282   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592    1.7055   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    0.3416   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    2.3818   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    1.9060   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.4182   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.1814   -3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646   -1.1878   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.7710   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.1455   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    1.5679   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.1506   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    1.6053   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -0.6903   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    0.2143   -3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    0.0904   -4.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    1.6903   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.3515   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.4860   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.7086   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -1.0532   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.8207    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -0.9642    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -0.7510    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.2078    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.1472   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.2165    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.7800   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653    2.2446    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.6241   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    0.5509   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394   -0.9640    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4038    0.2414    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -1.8371    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9693   -1.2427   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582   -0.7277   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2471    0.7593   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1412    1.2708    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805    1.2450    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -1.1800    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2270    0.2176    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -0.1729    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880   -1.7556    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338   -2.4427    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290   -2.3419    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5047   -1.5098   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810   -0.2217   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590    0.7848    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    0.6507   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1039   -0.3160    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8125   -1.0459    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2189   -1.7993    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.3135   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212542D          

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 18  4  1  0  0  0  0
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  7 51  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302784

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1

> <INCHI_KEY>
DSWGTWGCIOOKRQ-ULBDXNRZSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.1528

> <EXACT_MASS>
678.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.14134337855695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
14.813669048333331

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194714955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
209.10070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302784
     RDKit          3D
24-Methylene-cycloartanol palmitate
131135  0  0  0  0  0  0  0  0999 V2000
  -11.5733    1.1717    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6343    0.2923    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1964    0.7458    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    0.1141   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6917    0.2993    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6088   -0.1992    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   -0.0895   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7649    0.8682   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054    1.5348   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.3939   -1.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6909   -0.6983   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.7115   -1.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5833    0.8276   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.3152   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.0806   -2.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0709    0.3467   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6019   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.5679   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -0.8182   -1.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948   -0.4934   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.4460   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.6899   -1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.1077    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.1646    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.3318    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.7976    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    0.9613   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -0.1878    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -0.9327   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -0.0235   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    0.5514    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6944   -0.9867    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765   -1.6716    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9959   -0.8449   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    0.0586    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -0.8327    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.0075   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.7994   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1417    0.4727    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.2337   -0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0493   -1.1830    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -1.3523    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -0.0212   -0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8783    0.9103    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1516   -1.0550    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4352   -1.2014    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5336   -1.1796    3.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8573    0.9821    3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.1971    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0592    0.4565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2143    1.8550    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9344    0.3896   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2204   -1.0083   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867    1.4381    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7347    0.6102    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -0.9784    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667   -0.5657    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.1282   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592    1.7055   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    0.3416   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    2.3818   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    1.9060   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.4182   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.1814   -3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646   -1.1878   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    1.7710   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.1455   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    1.5679   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.1506   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    1.6053   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -0.6903   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0210    0.0904   -4.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480    1.6903   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.3515   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.4860   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.7086   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -1.0532   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.8207    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -0.9642    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -0.7510    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.2078    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.1472   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.2165    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.7800   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653    2.2446    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.6241   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    0.5509   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394   -0.9640    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4038    0.2414    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -1.8371    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9693   -1.2427   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582   -0.7277   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2471    0.7593   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1412    1.2708    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805    1.2450    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -1.1800    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2270    0.2176    3.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -0.1729    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880   -1.7556    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338   -2.4427    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290   -2.3419    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5047   -1.5098   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810   -0.2217   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590    0.7848    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    0.6507   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1039   -0.3160    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8125   -1.0459    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2189   -1.7993    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.3135   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.8904   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -2.6335   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -1.9434    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.0912    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    1.5499    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.9763    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -2.2112    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057   -1.8813    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -2.0859   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    1.6752    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864    0.3447    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248    1.5410    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4608   -1.8830    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0387   -0.2831    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0266   -2.0243    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1865   -1.3370   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6212   -0.9970    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9214   -2.2027    3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3116   -0.4072    3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.081   5.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.748   4.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.748   2.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.081   1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.081   0.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.748  -0.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.414   0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.414   1.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.414   3.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.080   2.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.747   1.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.747   0.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.080  -0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.357  -1.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.803  -1.677   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.749   5.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.415   4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.415   2.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.082   2.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.082   4.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.749   6.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.082   7.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.415   7.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.416   6.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.750   7.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.083   6.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.083   5.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.417   7.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.415   5.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.415   1.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.750   8.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.926  -0.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.592   0.453   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.258  -0.317   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.925   0.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.591  -0.317   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.257   0.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.924  -0.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.590   0.453   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.256  -0.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.923   0.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.589  -0.317   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.255   0.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.922  -0.317   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.588   0.453   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.254  -0.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.079   0.453   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.413  -0.317   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.079   1.993   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0       8.081   3.533   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.414  -1.087   0.000  0.00  0.00           H+0
CONECT    1   17    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3   18    5   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13   51                                             
CONECT    8    7    3    9   10                                             
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   20   21                                                  
CONECT   17    1   16   18   29                                             
CONECT   18    4   19   17   30                                             
CONECT   19   20   18                                                       
CONECT   20   19   16                                                       
CONECT   21   16   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   25                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   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   48   49                                                  
CONECT   48   12   47                                                       
CONECT   49   47                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0302784
HETATM    1  C1  UNL     1     -11.573   1.172   2.625  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.634   0.292   1.638  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.196   0.746   0.291  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.998   0.114  -0.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.692   0.299   0.446  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.609  -0.199   1.824  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.613  -0.090  -0.513  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.765   0.868  -1.710  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.405   1.535  -1.849  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.528   0.394  -1.427  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.691  -0.698  -2.457  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.098   0.711  -1.309  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.583   0.828  -2.757  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.137   1.315  -2.590  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.397   0.081  -2.099  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.071   0.347  -2.103  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.578   0.602  -3.507  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.448   1.568  -1.289  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.865  -0.818  -1.536  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.395  -0.493  -0.266  1.00  0.00           O  
HETATM   21  C20 UNL     1       2.796  -0.446  -0.124  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.515  -0.690  -1.114  1.00  0.00           O  
HETATM   23  C21 UNL     1       3.375  -0.108   1.182  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.898   0.165   1.091  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.162   1.332   0.213  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.549   1.798   0.138  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.675   0.961  -0.309  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.080  -0.188   0.537  1.00  0.00           C  
HETATM   29  C27 UNL     1       9.267  -0.933  -0.071  1.00  0.00           C  
HETATM   30  C28 UNL     1      10.489  -0.023  -0.237  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.909   0.551   1.073  1.00  0.00           C  
HETATM   32  C30 UNL     1      11.377  -0.364   2.114  1.00  0.00           C  
HETATM   33  C31 UNL     1      12.694  -0.987   2.168  1.00  0.00           C  
HETATM   34  C32 UNL     1      13.376  -1.672   1.085  1.00  0.00           C  
HETATM   35  C33 UNL     1      13.996  -0.845  -0.007  1.00  0.00           C  
HETATM   36  C34 UNL     1      15.095   0.059   0.600  1.00  0.00           C  
HETATM   37  C35 UNL     1      16.134  -0.833   1.239  1.00  0.00           C  
HETATM   38  C36 UNL     1      -0.006  -2.008  -1.438  1.00  0.00           C  
HETATM   39  C37 UNL     1      -1.243  -1.799  -0.595  1.00  0.00           C  
HETATM   40  C38 UNL     1      -1.925  -0.480  -0.841  1.00  0.00           C  
HETATM   41  C39 UNL     1      -2.142   0.473   0.275  1.00  0.00           C  
HETATM   42  C40 UNL     1      -3.313  -0.234  -0.487  1.00  0.00           C  
HETATM   43  C41 UNL     1      -4.049  -1.183   0.349  1.00  0.00           C  
HETATM   44  C42 UNL     1      -5.518  -1.352   0.154  1.00  0.00           C  
HETATM   45  C43 UNL     1      -6.210  -0.021  -0.110  1.00  0.00           C  
HETATM   46  C44 UNL     1      -5.878   0.910   0.999  1.00  0.00           C  
HETATM   47  C45 UNL     1     -12.152  -1.055   1.902  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.435  -1.201   1.061  1.00  0.00           C  
HETATM   49  C47 UNL     1     -12.534  -1.180   3.356  1.00  0.00           C  
HETATM   50  H1  UNL     1     -11.857   0.982   3.653  1.00  0.00           H  
HETATM   51  H2  UNL     1     -11.211   2.197   2.445  1.00  0.00           H  
HETATM   52  H3  UNL     1     -12.059   0.456  -0.386  1.00  0.00           H  
HETATM   53  H4  UNL     1     -11.214   1.855   0.241  1.00  0.00           H  
HETATM   54  H5  UNL     1      -9.934   0.390  -1.343  1.00  0.00           H  
HETATM   55  H6  UNL     1     -10.220  -1.008  -0.323  1.00  0.00           H  
HETATM   56  H7  UNL     1      -8.587   1.438   0.522  1.00  0.00           H  
HETATM   57  H8  UNL     1      -8.735   0.610   2.608  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.322  -0.978   2.130  1.00  0.00           H  
HETATM   59  H10 UNL     1      -7.567  -0.566   2.075  1.00  0.00           H  
HETATM   60  H11 UNL     1      -7.880  -1.128  -0.865  1.00  0.00           H  
HETATM   61  H12 UNL     1      -8.459   1.705  -1.491  1.00  0.00           H  
HETATM   62  H13 UNL     1      -8.092   0.342  -2.608  1.00  0.00           H  
HETATM   63  H14 UNL     1      -6.361   2.382  -1.112  1.00  0.00           H  
HETATM   64  H15 UNL     1      -6.217   1.906  -2.860  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.826  -1.418  -2.380  1.00  0.00           H  
HETATM   66  H17 UNL     1      -5.628  -0.181  -3.466  1.00  0.00           H  
HETATM   67  H18 UNL     1      -6.665  -1.188  -2.465  1.00  0.00           H  
HETATM   68  H19 UNL     1      -3.962   1.771  -0.936  1.00  0.00           H  
HETATM   69  H20 UNL     1      -3.514  -0.145  -3.256  1.00  0.00           H  
HETATM   70  H21 UNL     1      -4.190   1.568  -3.277  1.00  0.00           H  
HETATM   71  H22 UNL     1      -2.078   2.151  -1.887  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.745   1.605  -3.569  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.574  -0.690  -2.908  1.00  0.00           H  
HETATM   74  H25 UNL     1       1.628   0.214  -3.627  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.021   0.090  -4.266  1.00  0.00           H  
HETATM   76  H27 UNL     1       0.648   1.690  -3.730  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.330   1.352  -0.205  1.00  0.00           H  
HETATM   78  H29 UNL     1      -0.042   2.486  -1.621  1.00  0.00           H  
HETATM   79  H30 UNL     1       1.554   1.709  -1.457  1.00  0.00           H  
HETATM   80  H31 UNL     1       1.718  -1.053  -2.236  1.00  0.00           H  
HETATM   81  H32 UNL     1       2.945   0.821   1.619  1.00  0.00           H  
HETATM   82  H33 UNL     1       3.285  -0.964   1.904  1.00  0.00           H  
HETATM   83  H34 UNL     1       5.262  -0.751   0.518  1.00  0.00           H  
HETATM   84  H35 UNL     1       5.367   0.208   2.054  1.00  0.00           H  
HETATM   85  H36 UNL     1       4.752   1.147  -0.829  1.00  0.00           H  
HETATM   86  H37 UNL     1       4.539   2.216   0.627  1.00  0.00           H  
HETATM   87  H38 UNL     1       6.578   2.780  -0.479  1.00  0.00           H  
HETATM   88  H39 UNL     1       6.865   2.245   1.169  1.00  0.00           H  
HETATM   89  H40 UNL     1       8.598   1.624  -0.398  1.00  0.00           H  
HETATM   90  H41 UNL     1       7.464   0.551  -1.358  1.00  0.00           H  
HETATM   91  H42 UNL     1       7.339  -0.964   0.722  1.00  0.00           H  
HETATM   92  H43 UNL     1       8.404   0.241   1.527  1.00  0.00           H  
HETATM   93  H44 UNL     1       9.510  -1.837   0.510  1.00  0.00           H  
HETATM   94  H45 UNL     1       8.969  -1.243  -1.082  1.00  0.00           H  
HETATM   95  H46 UNL     1      11.258  -0.728  -0.609  1.00  0.00           H  
HETATM   96  H47 UNL     1      10.247   0.759  -0.945  1.00  0.00           H  
HETATM   97  H48 UNL     1      10.141   1.271   1.468  1.00  0.00           H  
HETATM   98  H49 UNL     1      11.781   1.245   0.821  1.00  0.00           H  
HETATM   99  H50 UNL     1      10.556  -1.180   2.306  1.00  0.00           H  
HETATM  100  H51 UNL     1      11.227   0.218   3.121  1.00  0.00           H  
HETATM  101  H52 UNL     1      13.423  -0.173   2.607  1.00  0.00           H  
HETATM  102  H53 UNL     1      12.688  -1.756   3.050  1.00  0.00           H  
HETATM  103  H54 UNL     1      14.134  -2.443   1.450  1.00  0.00           H  
HETATM  104  H55 UNL     1      12.629  -2.342   0.531  1.00  0.00           H  
HETATM  105  H56 UNL     1      14.505  -1.510  -0.759  1.00  0.00           H  
HETATM  106  H57 UNL     1      13.281  -0.222  -0.516  1.00  0.00           H  
HETATM  107  H58 UNL     1      14.659   0.785   1.307  1.00  0.00           H  
HETATM  108  H59 UNL     1      15.559   0.651  -0.219  1.00  0.00           H  
HETATM  109  H60 UNL     1      17.104  -0.316   1.302  1.00  0.00           H  
HETATM  110  H61 UNL     1      15.813  -1.046   2.293  1.00  0.00           H  
HETATM  111  H62 UNL     1      16.219  -1.799   0.697  1.00  0.00           H  
HETATM  112  H63 UNL     1      -0.276  -2.313  -2.484  1.00  0.00           H  
HETATM  113  H64 UNL     1       0.522  -2.890  -0.998  1.00  0.00           H  
HETATM  114  H65 UNL     1      -1.949  -2.634  -0.895  1.00  0.00           H  
HETATM  115  H66 UNL     1      -0.947  -1.943   0.462  1.00  0.00           H  
HETATM  116  H67 UNL     1      -1.890   0.091   1.276  1.00  0.00           H  
HETATM  117  H68 UNL     1      -2.036   1.550   0.166  1.00  0.00           H  
HETATM  118  H69 UNL     1      -3.884  -0.976   1.447  1.00  0.00           H  
HETATM  119  H70 UNL     1      -3.597  -2.211   0.219  1.00  0.00           H  
HETATM  120  H71 UNL     1      -5.906  -1.881   1.047  1.00  0.00           H  
HETATM  121  H72 UNL     1      -5.701  -2.086  -0.686  1.00  0.00           H  
HETATM  122  H73 UNL     1      -5.096   1.675   0.710  1.00  0.00           H  
HETATM  123  H74 UNL     1      -5.386   0.345   1.814  1.00  0.00           H  
HETATM  124  H75 UNL     1      -6.725   1.541   1.346  1.00  0.00           H  
HETATM  125  H76 UNL     1     -11.461  -1.883   1.683  1.00  0.00           H  
HETATM  126  H77 UNL     1     -14.039  -0.283   1.138  1.00  0.00           H  
HETATM  127  H78 UNL     1     -14.027  -2.024   1.466  1.00  0.00           H  
HETATM  128  H79 UNL     1     -13.187  -1.337  -0.010  1.00  0.00           H  
HETATM  129  H80 UNL     1     -11.621  -0.997   3.957  1.00  0.00           H  
HETATM  130  H81 UNL     1     -12.921  -2.203   3.593  1.00  0.00           H  
HETATM  131  H82 UNL     1     -13.312  -0.407   3.599  1.00  0.00           H  
CONECT    1    2    2   50   51
CONECT    2    3   47
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6    7   56
CONECT    6   57   58   59
CONECT    7    8   45   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   12   45
CONECT   11   65   66   67
CONECT   12   13   42   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   40   73
CONECT   16   17   18   19
CONECT   17   74   75   76
CONECT   18   77   78   79
CONECT   19   20   38   80
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37  109  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41   42
CONECT   41   42  116  117
CONECT   42   43
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46
CONECT   46  122  123  124
CONECT   47   48   49  125
CONECT   48  126  127  128
CONECT   49  129  130  131
END

HMDB0302784
     RDKit          3D
24-Methylene-cycloartanol palmitate
131135  0  0  0  0  0  0  0  0999 V2000
  -11.5733    1.1717    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6343    0.2923    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1964    0.7458    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    0.1141   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6917    0.2993    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6088   -0.1992    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126   -0.0895   -0.5131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7649    0.8682   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054    1.5348   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.3939   -1.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6909   -0.6983   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    0.7115   -1.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5833    0.8276   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.3152   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.0806   -2.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0709    0.3467   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.6019   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.5679   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -0.8182   -1.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948   -0.4934   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.4460   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.6899   -1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.1077    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.1646    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.3318    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.7976    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    0.9613   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -0.1878    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -0.9327   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895   -0.0235   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    0.5514    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771   -0.3638    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6944   -0.9867    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765   -1.6716    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9959   -0.8449   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946    0.0586    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -0.8327    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -2.0075   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.7994   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.4797   -0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1417    0.4727    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.2337   -0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0493   -1.1830    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -1.3523    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2099   -0.0212   -0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8783    0.9103    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1516   -1.0550    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4352   -1.2014    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5336   -1.1796    3.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8573    0.9821    3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2112    2.1971    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0592    0.4565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2143    1.8550    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9344    0.3896   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2204   -1.0083   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5867    1.4381    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7347    0.6102    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217   -0.9784    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667   -0.5657    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798   -1.1282   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592    1.7055   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923    0.3416   -2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3614    2.3818   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    1.9060   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Methylene-cycloartanol palmitic acid	Generator

Chemical Formula

C₄₇H₈₂O₂

Average Molecular Weight

679.1528

Monoisotopic Molecular Weight

678.631481868

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C3(C)C

InChI Identifier

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1

InChI Key

DSWGTWGCIOOKRQ-ULBDXNRZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

French plantain (FooDB: FOOD00436)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.56	ALOGPS
logP	14.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	90.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	278.349	32859911
AllCCS	[M+H-H2O]+	278.065	32859911
AllCCS	[M+Na]+	278.654	32859911
AllCCS	[M+NH4]+	278.589	32859911
AllCCS	[M-H]-	206.953	32859911
AllCCS	[M+Na-2H]-	213.394	32859911
AllCCS	[M+HCOO]-	220.53	32859911
DeepCCS	[M-2H]-	298.208	30932474
DeepCCS	[M+Na]+	272.226	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 10V, Positive-QTOF	splash10-004r-2140419000-a20fe0179ed2340ffabb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 20V, Positive-QTOF	splash10-00em-9365713000-a37ca1b6d3051afa1a77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 40V, Positive-QTOF	splash10-06sj-9715132000-2562eea9875758655b03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 10V, Negative-QTOF	splash10-004r-0020509000-efa9bf4a6c4c42ac8421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 20V, Negative-QTOF	splash10-000i-0040903000-a7ec2643d9aea54b3c25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 40V, Negative-QTOF	splash10-007c-3020900000-f50343e45e97d1f46f53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 10V, Positive-QTOF	splash10-001i-9110012000-ae563d92f48252acf198	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 20V, Positive-QTOF	splash10-0a59-9200010000-1f13c4e24b20f8f6be6b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 40V, Positive-QTOF	splash10-05o3-9200000000-b26608fbcbd3208f0efc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 10V, Negative-QTOF	splash10-004i-0000009000-8a427b801fe32af1727f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 20V, Negative-QTOF	splash10-002r-0090004000-34ca114f19e31caa4318	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Methylene-cycloartanol palmitate 40V, Negative-QTOF	splash10-004r-3620519000-8f18f8f6e29185823ce5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006229

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

101933290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 24-Methylene-cycloartanol palmitate (HMDB0302784)

MOL for HMDB0302784 (24-Methylene-cycloartanol palmitate)

3D MOL for HMDB0302784 (24-Methylene-cycloartanol palmitate)

3D SDF for HMDB0302784 (24-Methylene-cycloartanol palmitate)

3D-SDF for HMDB0302784 (24-Methylene-cycloartanol palmitate)

PDB for HMDB0302784 (24-Methylene-cycloartanol palmitate)

3D PDB for HMDB0302784 (24-Methylene-cycloartanol palmitate)

SMILES for HMDB0302784 (24-Methylene-cycloartanol palmitate)

INCHI for HMDB0302784 (24-Methylene-cycloartanol palmitate)

Structure for HMDB0302784 (24-Methylene-cycloartanol palmitate)

3D Structure for HMDB0302784 (24-Methylene-cycloartanol palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra