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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:24:53 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036291

Secondary Accession Numbers

HMDB36291

Metabolite Identification

Common Name

Campesterol 6'-hexadecanoylglucoside

Description

Campesterol 6'-hexadecanoylglucoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Campesterol 6'-hexadecanoylglucoside.

Structure

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


  Mrv0541 05061309032D          

 57 61  0  0  0  0            999 V2000
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    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
  -16.4328    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
  -15.0039    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
  -13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35 22  1  0  0  0  0
 35 34  1  0  0  0  0
 36  5  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  2  0  0  0  0
 37 32  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 40 36  1  0  0  0  0
 41 27  1  0  0  0  0
 41 39  1  0  0  0  0
 42 29  1  0  0  0  0
 42 39  1  0  0  0  0
 43 33  1  0  0  0  0
 44 21  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49  6  1  0  0  0  0
 49 30  1  0  0  0  0
 49 37  1  0  0  0  0
 49 42  1  0  0  0  0
 50  7  1  0  0  0  0
 50 31  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 44  2  0  0  0  0
 52 45  1  0  0  0  0
 53 46  1  0  0  0  0
 54 47  1  0  0  0  0
 55 33  1  0  0  0  0
 55 44  1  0  0  0  0
 56 38  1  0  0  0  0
 56 48  1  0  0  0  0
 57 43  1  0  0  0  0
 57 48  1  0  0  0  0
M  END

HMDB0036291
     RDKit          3D
Campesterol 6'-hexadecanoylglucoside
145149  0  0  0  0  0  0  0  0999 V2000
   17.5929   -0.4019   -2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4636    0.4213   -3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0812    0.1697   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    0.5729   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.3299   -3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5435    0.7067   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5936   -0.1126   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519    0.2992   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -0.5443    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   -0.2158    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0364   -0.3533    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.7167    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -1.8798    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412   -1.8434    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210   -0.6785    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.9365    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.5116    4.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.6273    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.8780    3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.6691    4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.0344    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    0.3938    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.3282    2.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    0.9283    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.8131    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.3347   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    1.1538   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    2.5095   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    1.3723    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.0907    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    0.4966    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -0.2999   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.5356   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    1.4656   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    1.1667   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764   -0.2649   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -0.9027   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3538   -0.3922   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    0.2979   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -0.0435   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    0.4131   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7811    1.0376   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8573    0.4295   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1451    1.2467   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2201   -0.9629   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3199   -1.4775   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8016   -0.9071    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603   -1.8713   -1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536   -2.0783   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695   -1.0780   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.9614    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.9620    4.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    1.1018    4.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    0.1053    5.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.7507    6.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.1086    5.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.6331    6.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6483   -0.4602   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1544   -1.4249   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0417    0.1004   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2554    0.1522   -3.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5448    1.5050   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0037   -0.9362   -4.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9810    0.6915   -4.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1801   -0.1013   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1256    1.6300   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.9827   -4.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026   -0.7393   -3.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5505    0.4853   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5466    1.7930   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729    0.1208   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876   -1.1789   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246    1.3567   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889    0.2416   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3566   -1.6082    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4976   -0.4380    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    0.8033    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933   -0.9097    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    0.1477    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9855    0.3293    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102   -1.9723    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   -2.5100    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -1.0578   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -2.8206   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -1.9574    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -2.7597    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.7629    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    0.2999    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -2.5250    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.5856    4.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.0249    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -0.4643    3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.0504    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.7201   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.0174    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.4683   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -0.7363   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    3.3166   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.7181   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.5033   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    1.2809    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3706   -0.0822    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.3701    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -1.0459    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309032D          

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M  END
> <DATABASE_ID>
HMDB0036291

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3

> <INCHI_KEY>
DAPLORBFRRJHHY-UHFFFAOYSA-N

> <FORMULA>
C50H88O7

> <MOLECULAR_WEIGHT>
801.2295

> <EXACT_MASS>
800.65300517

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
100.7524692102232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
12.550126383666669

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
231.16980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036291
     RDKit          3D
Campesterol 6'-hexadecanoylglucoside
145149  0  0  0  0  0  0  0  0999 V2000
   17.5929   -0.4019   -2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0812    0.1697   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    0.5729   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.3299   -3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5435    0.7067   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -33.342   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8    1    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   44                                                       
CONECT   22   23   35                                                       
CONECT   23   22   36                                                       
CONECT   24   25   37                                                       
CONECT   25   24   39                                                       
CONECT   26   27   40                                                       
CONECT   27   26   41                                                       
CONECT   28   30   38                                                       
CONECT   29   31   42                                                       
CONECT   30   28   49                                                       
CONECT   31   29   50                                                       
CONECT   32   37   38                                                       
CONECT   33   43   55                                                       
CONECT   34    2    3   35                                                  
CONECT   35    4   22   34                                                  
CONECT   36    5   23   40                                                  
CONECT   37   24   32   49                                                  
CONECT   38   28   32   56                                                  
CONECT   39   25   41   42                                                  
CONECT   40   26   36   50                                                  
CONECT   41   27   39   50                                                  
CONECT   42   29   39   49                                                  
CONECT   43   33   45   57                                                  
CONECT   44   21   51   55                                                  
CONECT   45   43   46   52                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   56   57                                                  
CONECT   49    6   30   37   42                                             
CONECT   50    7   31   40   41                                             
CONECT   51   44                                                            
CONECT   52   45                                                            
CONECT   53   46                                                            
CONECT   54   47                                                            
CONECT   55   33   44                                                       
CONECT   56   38   48                                                       
CONECT   57   43   48                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0036291
HETATM    1  C1  UNL     1      17.593  -0.402  -2.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.464   0.421  -3.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.081   0.170  -3.872  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.017   0.573  -2.853  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.676   0.330  -3.470  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.544   0.707  -2.537  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.594  -0.113  -1.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.452   0.299  -0.352  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.504  -0.544   0.888  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.465  -0.216   1.888  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.036  -0.353   1.420  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.685  -1.717   0.974  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.275  -1.880   0.569  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.241  -1.843   1.605  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.121  -0.679   2.503  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.906  -0.937   3.381  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.890  -0.512   4.565  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.812  -1.627   2.921  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.698  -1.878   3.731  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.971  -0.669   4.225  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.429   0.034   3.188  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.111   0.394   3.292  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.202   1.328   2.304  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.262   0.928   1.494  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.862   0.813   0.056  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.998   0.335  -0.785  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.271   1.154  -0.618  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.965   2.510  -1.260  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.528   1.372   0.831  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.634   1.091   1.449  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.782   0.497   0.697  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.253  -0.300  -0.417  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.403   0.536  -1.345  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.237   1.466  -2.162  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.675   1.167  -2.294  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.076  -0.265  -2.182  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.998  -0.903  -3.546  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.354  -0.392  -1.454  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.578   0.298  -1.913  1.00  0.00           C  
HETATM   40  C36 UNL     1     -10.122  -0.043  -3.237  1.00  0.00           C  
HETATM   41  C37 UNL     1     -10.478   0.413  -0.749  1.00  0.00           C  
HETATM   42  C38 UNL     1     -11.781   1.038  -0.770  1.00  0.00           C  
HETATM   43  C39 UNL     1     -12.857   0.429  -1.610  1.00  0.00           C  
HETATM   44  C40 UNL     1     -14.145   1.247  -1.472  1.00  0.00           C  
HETATM   45  C41 UNL     1     -13.220  -0.963  -1.066  1.00  0.00           C  
HETATM   46  C42 UNL     1     -14.320  -1.478  -2.006  1.00  0.00           C  
HETATM   47  C43 UNL     1     -13.802  -0.907   0.306  1.00  0.00           C  
HETATM   48  C44 UNL     1      -8.460  -1.871  -1.187  1.00  0.00           C  
HETATM   49  C45 UNL     1      -7.054  -2.078  -0.578  1.00  0.00           C  
HETATM   50  C46 UNL     1      -6.169  -1.078  -1.269  1.00  0.00           C  
HETATM   51  C47 UNL     1      -2.392   1.961   1.572  1.00  0.00           C  
HETATM   52  C48 UNL     1      -0.157   0.962   4.668  1.00  0.00           C  
HETATM   53  O5  UNL     1      -1.573   1.102   4.727  1.00  0.00           O  
HETATM   54  C49 UNL     1       0.219   0.105   5.814  1.00  0.00           C  
HETATM   55  O6  UNL     1       1.021   0.751   6.756  1.00  0.00           O  
HETATM   56  C50 UNL     1       0.957  -1.109   5.267  1.00  0.00           C  
HETATM   57  O7  UNL     1       1.673  -1.633   6.343  1.00  0.00           O  
HETATM   58  H1  UNL     1      18.648  -0.460  -1.678  1.00  0.00           H  
HETATM   59  H2  UNL     1      17.154  -1.425  -2.206  1.00  0.00           H  
HETATM   60  H3  UNL     1      17.042   0.100  -1.203  1.00  0.00           H  
HETATM   61  H4  UNL     1      18.255   0.152  -3.980  1.00  0.00           H  
HETATM   62  H5  UNL     1      17.545   1.505  -2.967  1.00  0.00           H  
HETATM   63  H6  UNL     1      16.004  -0.936  -4.013  1.00  0.00           H  
HETATM   64  H7  UNL     1      15.981   0.691  -4.830  1.00  0.00           H  
HETATM   65  H8  UNL     1      15.180  -0.101  -1.987  1.00  0.00           H  
HETATM   66  H9  UNL     1      15.126   1.630  -2.579  1.00  0.00           H  
HETATM   67  H10 UNL     1      13.602   0.983  -4.372  1.00  0.00           H  
HETATM   68  H11 UNL     1      13.603  -0.739  -3.760  1.00  0.00           H  
HETATM   69  H12 UNL     1      11.550   0.485  -3.014  1.00  0.00           H  
HETATM   70  H13 UNL     1      12.547   1.793  -2.349  1.00  0.00           H  
HETATM   71  H14 UNL     1      13.573   0.121  -0.784  1.00  0.00           H  
HETATM   72  H15 UNL     1      12.488  -1.179  -1.550  1.00  0.00           H  
HETATM   73  H16 UNL     1      11.625   1.357  -0.055  1.00  0.00           H  
HETATM   74  H17 UNL     1      10.489   0.242  -0.875  1.00  0.00           H  
HETATM   75  H18 UNL     1      11.357  -1.608   0.564  1.00  0.00           H  
HETATM   76  H19 UNL     1      12.498  -0.438   1.392  1.00  0.00           H  
HETATM   77  H20 UNL     1      10.629   0.803   2.340  1.00  0.00           H  
HETATM   78  H21 UNL     1      10.593  -0.910   2.763  1.00  0.00           H  
HETATM   79  H22 UNL     1       8.409   0.148   2.138  1.00  0.00           H  
HETATM   80  H23 UNL     1       8.985   0.329   0.487  1.00  0.00           H  
HETATM   81  H24 UNL     1       9.310  -1.972   0.053  1.00  0.00           H  
HETATM   82  H25 UNL     1       9.012  -2.510   1.703  1.00  0.00           H  
HETATM   83  H26 UNL     1       6.986  -1.058  -0.189  1.00  0.00           H  
HETATM   84  H27 UNL     1       7.114  -2.821  -0.042  1.00  0.00           H  
HETATM   85  H28 UNL     1       5.212  -1.957   1.097  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.270  -2.760   2.278  1.00  0.00           H  
HETATM   87  H30 UNL     1       6.944  -0.763   3.300  1.00  0.00           H  
HETATM   88  H31 UNL     1       6.024   0.300   2.068  1.00  0.00           H  
HETATM   89  H32 UNL     1       2.014  -2.525   3.092  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.953  -2.586   4.578  1.00  0.00           H  
HETATM   91  H34 UNL     1       2.694  -0.025   4.799  1.00  0.00           H  
HETATM   92  H35 UNL     1      -0.545  -0.464   3.175  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.674  -0.050   1.796  1.00  0.00           H  
HETATM   94  H37 UNL     1      -0.349   1.720  -0.324  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.089  -0.017   0.022  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.716   0.468  -1.863  1.00  0.00           H  
HETATM   97  H40 UNL     1      -2.161  -0.736  -0.642  1.00  0.00           H  
HETATM   98  H41 UNL     1      -3.537   3.317  -0.767  1.00  0.00           H  
HETATM   99  H42 UNL     1      -1.866   2.718  -1.174  1.00  0.00           H  
HETATM  100  H43 UNL     1      -3.170   2.503  -2.338  1.00  0.00           H  
HETATM  101  H44 UNL     1      -4.741   1.281   2.505  1.00  0.00           H  
HETATM  102  H45 UNL     1      -6.371  -0.082   1.442  1.00  0.00           H  
HETATM  103  H46 UNL     1      -6.411   1.370   0.451  1.00  0.00           H  
HETATM  104  H47 UNL     1      -4.526  -1.046   0.033  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.954  -0.216  -2.064  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.739   1.558  -3.173  1.00  0.00           H  
HETATM  107  H50 UNL     1      -5.117   2.493  -1.730  1.00  0.00           H  
HETATM  108  H51 UNL     1      -7.297   1.831  -1.663  1.00  0.00           H  
HETATM  109  H52 UNL     1      -6.981   1.494  -3.341  1.00  0.00           H  
HETATM  110  H53 UNL     1      -6.984  -0.162  -4.384  1.00  0.00           H  
HETATM  111  H54 UNL     1      -5.936  -1.329  -3.603  1.00  0.00           H  
HETATM  112  H55 UNL     1      -7.628  -1.773  -3.701  1.00  0.00           H  
HETATM  113  H56 UNL     1      -8.140   0.038  -0.416  1.00  0.00           H  
HETATM  114  H57 UNL     1      -9.208   1.403  -2.063  1.00  0.00           H  
HETATM  115  H58 UNL     1     -10.697   0.817  -3.699  1.00  0.00           H  
HETATM  116  H59 UNL     1      -9.272  -0.133  -3.989  1.00  0.00           H  
HETATM  117  H60 UNL     1     -10.750  -0.926  -3.328  1.00  0.00           H  
HETATM  118  H61 UNL     1      -9.862   0.918   0.086  1.00  0.00           H  
HETATM  119  H62 UNL     1     -10.589  -0.626  -0.319  1.00  0.00           H  
HETATM  120  H63 UNL     1     -11.764   2.163  -0.883  1.00  0.00           H  
HETATM  121  H64 UNL     1     -12.195   0.953   0.298  1.00  0.00           H  
HETATM  122  H65 UNL     1     -12.629   0.250  -2.667  1.00  0.00           H  
HETATM  123  H66 UNL     1     -13.952   2.028  -0.699  1.00  0.00           H  
HETATM  124  H67 UNL     1     -14.389   1.802  -2.403  1.00  0.00           H  
HETATM  125  H68 UNL     1     -14.988   0.646  -1.080  1.00  0.00           H  
HETATM  126  H69 UNL     1     -12.370  -1.651  -1.175  1.00  0.00           H  
HETATM  127  H70 UNL     1     -14.158  -2.550  -2.273  1.00  0.00           H  
HETATM  128  H71 UNL     1     -15.319  -1.385  -1.515  1.00  0.00           H  
HETATM  129  H72 UNL     1     -14.378  -0.907  -2.944  1.00  0.00           H  
HETATM  130  H73 UNL     1     -13.158  -1.463   1.018  1.00  0.00           H  
HETATM  131  H74 UNL     1     -13.987   0.101   0.708  1.00  0.00           H  
HETATM  132  H75 UNL     1     -14.796  -1.440   0.351  1.00  0.00           H  
HETATM  133  H76 UNL     1      -8.511  -2.511  -2.059  1.00  0.00           H  
HETATM  134  H77 UNL     1      -9.228  -2.059  -0.427  1.00  0.00           H  
HETATM  135  H78 UNL     1      -7.128  -1.958   0.506  1.00  0.00           H  
HETATM  136  H79 UNL     1      -6.783  -3.131  -0.771  1.00  0.00           H  
HETATM  137  H80 UNL     1      -5.490  -1.704  -1.922  1.00  0.00           H  
HETATM  138  H81 UNL     1      -1.995   2.833   0.961  1.00  0.00           H  
HETATM  139  H82 UNL     1      -2.642   2.267   2.585  1.00  0.00           H  
HETATM  140  H83 UNL     1       0.230   1.990   4.812  1.00  0.00           H  
HETATM  141  H84 UNL     1      -2.021   0.229   4.587  1.00  0.00           H  
HETATM  142  H85 UNL     1      -0.664  -0.261   6.350  1.00  0.00           H  
HETATM  143  H86 UNL     1       1.609   1.434   6.347  1.00  0.00           H  
HETATM  144  H87 UNL     1       0.248  -1.865   4.906  1.00  0.00           H  
HETATM  145  H88 UNL     1       2.523  -1.126   6.395  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   89   90
CONECT   20   21   56   91
CONECT   21   22
CONECT   22   23   52   92
CONECT   23   24
CONECT   24   25   51   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   29   33
CONECT   28   98   99  100
CONECT   29   30   30   51
CONECT   30   31  101
CONECT   31   32  102  103
CONECT   32   33   50  104
CONECT   33   34  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37   38   50
CONECT   37  110  111  112
CONECT   38   39   48  113
CONECT   39   40   41  114
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44   45  122
CONECT   44  123  124  125
CONECT   45   46   47  126
CONECT   46  127  128  129
CONECT   47  130  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50  137
CONECT   51  138  139
CONECT   52   53   54  140
CONECT   53  141
CONECT   54   55   56  142
CONECT   55  143
CONECT   56   57  144
CONECT   57  145
END

HMDB0036291
     RDKit          3D
Campesterol 6'-hexadecanoylglucoside
145149  0  0  0  0  0  0  0  0999 V2000
   17.5929   -0.4019   -2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4636    0.4213   -3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0812    0.1697   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0169    0.5729   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6763    0.3299   -3.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5435    0.7067   -2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5936   -0.1126   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519    0.2992   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -0.5443    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   -0.2158    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0364   -0.3533    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -1.7167    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -1.8798    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412   -1.8434    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210   -0.6785    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.9365    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.5116    4.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.6273    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -1.8780    3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.6691    4.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.0344    3.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    0.3938    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    1.3282    2.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    0.9283    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.8131    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.3347   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    1.1538   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    2.5095   -1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    1.3723    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335    1.0907    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    0.4966    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -0.2999   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.5356   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    1.4656   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    1.1667   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764   -0.2649   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -0.9027   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3538   -0.3922   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5776    0.2979   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1219   -0.0435   -3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    0.4131   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7811    1.0376   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8573    0.4295   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1451    1.2467   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2201   -0.9629   -1.0656 C   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
(6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoic acid	Generator

Chemical Formula

C₅₀H₈₈O₇

Average Molecular Weight

801.2295

Monoisotopic Molecular Weight

800.65300517

IUPAC Name

(6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

Traditional Name

(6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

CAS Registry Number

59252-88-9

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3

InChI Key

DAPLORBFRRJHHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Diterpenoid
Saccharolipid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036291)
Cell membrane (HMDB: HMDB0036291)

Biofluid or Excreta

Urine (HMDB: HMDB0036291)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036291)

Cellular substructure

Extracellular (HMDB: HMDB0036291)
Membrane (HMDB: HMDB0036291)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036291)

Source

Endogenous

Endogenous (HMDB: HMDB0036291)

Plant

Plant (HMDB: HMDB0036291)

Animal

Animal (HMDB: HMDB0036291)

Exogenous

Food

Food (HMDB: HMDB0036291)

Fruit

Drupe

Peach (FooDB: FOOD00149)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036291)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036291)

Cellular process

Cell signaling (HMDB: HMDB0036291)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036291)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036291)

Nutrient

Nutrient (HMDB: HMDB0036291)

Molecular messenger

Signaling molecule (HMDB: HMDB0036291)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036291)

Emulsifier (HMDB: HMDB0036291)

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
Water Solubility	9.0e-05 g/L	ALOGPS
logP	9.13	ALOGPS
logP	12.55	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	231.17 m³·mol⁻¹	ChemAxon
Polarizability	100.75 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
DarkChem	[M+H]+	289.571	31661259
DarkChem	[M-H]-	280.029	31661259
DeepCCS	[M+H]+	279.939	30932474
DeepCCS	[M-H]-	278.114	30932474
DeepCCS	[M-2H]-	311.355	30932474
DeepCCS	[M+Na]+	285.591	30932474
AllCCS	[M+H]+	285.0	32859911
AllCCS	[M+H-H2O]+	285.2	32859911
AllCCS	[M+NH4]+	284.9	32859911
AllCCS	[M+Na]+	284.8	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campesterol 6'-hexadecanoylglucoside	CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O	3713.5	Standard polar	33892256
Campesterol 6'-hexadecanoylglucoside	CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O	5135.9	Standard non polar	33892256
Campesterol 6'-hexadecanoylglucoside	CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O	5586.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Campesterol 6'-hexadecanoylglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campesterol 6'-hexadecanoylglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campesterol 6'-hexadecanoylglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 10V, Positive-QTOF	splash10-0ue9-1158940440-1a70356170aabfd390be	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 20V, Positive-QTOF	splash10-0uei-4249700000-830739a2e5a1800bc0d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 40V, Positive-QTOF	splash10-000i-8988400000-ef17fbcb92a1c79ea0da	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 10V, Negative-QTOF	splash10-052k-0096010400-24b3fea496242d4f727d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 20V, Negative-QTOF	splash10-052b-0098000000-342ae0b78cc26a6526cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 40V, Negative-QTOF	splash10-0532-2049000000-d9154dbe2d659b2c4af2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 10V, Negative-QTOF	splash10-0002-0003020900-8681304204e6247ad130	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 20V, Negative-QTOF	splash10-0002-4048171900-35a707955ff9eeb33ef2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 40V, Negative-QTOF	splash10-0a4j-9134300000-461221b1990d6aa993e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 10V, Positive-QTOF	splash10-0udi-9021202380-c46e447da33ec69b9bba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 20V, Positive-QTOF	splash10-0btc-9121000000-620fc756c07d4519341f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesterol 6'-hexadecanoylglucoside 40V, Positive-QTOF	splash10-0006-9100000000-0896c3b086673e1b8f16	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB015157

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

13851701

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Campesterol 6'-hexadecanoylglucoside (HMDB0036291)

MOL for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

3D MOL for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

3D SDF for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

3D-SDF for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

PDB for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

3D PDB for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

SMILES for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

INCHI for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

Structure for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

3D Structure for HMDB0036291 (Campesterol 6'-hexadecanoylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra