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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:08 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036365

Secondary Accession Numbers

HMDB36365

Metabolite Identification

Common Name

Cyclopassifloside X

Description

trans-delta-Viniferin 3'''-glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. trans-delta-Viniferin 3'''-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trans-delta-Viniferin 3'''-glucoside has been detected, but not quantified in, alcoholic beverages and fruits. This could make trans-delta-viniferin 3'''-glucoside a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241209062D          

 49 54  0  0  0  0            999 V2000
   -3.8116    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    3.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    3.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0036365
     RDKit          3D
Cyclopassifloside X
111116  0  0  0  0  0  0  0  0999 V2000
    5.5005   -1.7029    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.9668    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    0.1272    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.4442   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.5627   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2679   -1.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050   -0.1608   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -0.9107   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    1.5868    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517    2.4712   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    2.4939    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2492    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.8502    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    2.0935    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.9691    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.1982    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.0942   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.2817    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.8237    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.3356    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.9115    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.5012   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    0.6913   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -0.1169   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.1953    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236    0.3360   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    0.7233   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.0051   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5928    0.1852   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521   -0.6134    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0064   -0.4075    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933    1.6176   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540    2.0543   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    2.5583    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    2.6546    1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048    2.1856   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    2.4041   -1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.6082   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.7263   -1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -2.8975   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.7189   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.2474   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.8077   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.5964    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.5180    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.0076   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.8104   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.9522    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.6615    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2676    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.0715    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.5475    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.6259   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.6436    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.8045   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -1.2455   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.8912    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221    2.1762   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -0.7600   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    0.6596   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2416   -1.8697   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    1.0891    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360    2.0422   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254    2.6784   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    3.4321    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.6270    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    2.2161    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894    3.5197    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.2568   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.6377    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    2.6793    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0148    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.4767    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    1.6034   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.9625   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6902   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -0.3679    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.9730   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.7562    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    1.1167    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    0.0945    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.4775    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.4933   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.6180   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.9232   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585    0.6361    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354   -0.2687   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424   -0.4265    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7130   -1.7204    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1611   -1.1834    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7145    1.6525    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174    2.0561   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    3.5838   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4281    2.2969    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.7923   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    3.2090   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -1.4077   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -1.6726   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -3.0430   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -3.7848   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.7451   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.9738   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -3.6089    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.3098    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -3.1188   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.5969   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.7891   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.3727   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.7425    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.1799    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.6086    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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M  END


  Mrv0541 02241209062D          

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    3.0966    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0966    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2485   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7236   -3.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 26  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 37  2  0  0  0  0
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 38 39  1  0  0  0  0
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 39 44  1  0  0  0  0
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 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
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 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3

> <INCHI_KEY>
AJYLEJBHVLQJTI-UHFFFAOYSA-N

> <FORMULA>
C37H62O12

> <MOLECULAR_WEIGHT>
698.881

> <EXACT_MASS>
698.424127448

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
76.8409154837401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.1893984010000009

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061968336884608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178663675492725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593239526548

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
176.17040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036365
     RDKit          3D
Cyclopassifloside X
111116  0  0  0  0  0  0  0  0999 V2000
    5.5005   -1.7029    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.9668    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    0.1272    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.4442   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.5627   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2679   -1.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050   -0.1608   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -0.9107   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    1.5868    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517    2.4712   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    2.4939    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2492    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.8502    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    2.0935    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.9691    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.1982    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.0942   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.2817    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.8237    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.3356    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.9115    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.5012   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    0.6913   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -0.1169   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.1953    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236    0.3360   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    0.7233   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.0051   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5928    0.1852   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521   -0.6134    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0064   -0.4075    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933    1.6176   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540    2.0543   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    2.5583    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    2.6546    1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048    2.1856   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    2.4041   -1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.6082   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.7263   -1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -2.8975   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.7189   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.2474   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.8077   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.5964    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.5180    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.0076   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.8104   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.9522    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.6615    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2676    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.0715    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.5475    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.6259   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.6436    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.8045   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -1.2455   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.8912    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221    2.1762   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -0.7600   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    0.6596   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2416   -1.8697   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    1.0891    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360    2.0422   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254    2.6784   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    3.4321    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.6270    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    2.2161    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894    3.5197    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.2568   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.6377    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    2.6793    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0148    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.4767    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    1.6034   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.9625   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6902   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -0.3679    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.9730   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.7562    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    1.1167    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    0.0945    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.4775    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.4933   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.6180   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.9232   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585    0.6361    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354   -0.2687   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424   -0.4265    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7130   -1.7204    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1611   -1.1834    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7145    1.6525    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174    2.0561   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    3.5838   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4281    2.2969    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.7923   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    3.2090   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -1.4077   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -1.6726   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -3.0430   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -3.7848   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.7451   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.9738   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -3.6089    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.3098    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -3.1188   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.5969   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.7891   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.3727   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.7425    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.1799    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.6086    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
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 49111  1  0
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      -7.115   2.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.115   0.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.783  -0.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.453   0.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.453   2.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.783   2.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.121  -0.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.791   0.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.791   2.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.121   2.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.464   2.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.464   4.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.791   5.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.121   4.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.991   2.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.887   3.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.991   4.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.468   6.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.133   7.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.957   6.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.291   5.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.780   6.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.115   5.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.450   6.396   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.115   4.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.780   7.936   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.291   8.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.868   7.485   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.427   3.673   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.464   5.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.464   1.365   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.453   3.673   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.783   4.438   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.450  -0.172   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.013  -1.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.553  -1.507   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.473  -1.507   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.411  -2.995   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.641  -4.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.411  -5.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.641  -6.999   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.101  -6.999   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.331  -5.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.101  -4.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.791  -5.665   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.021  -4.330   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.331  -8.334   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.411  -8.334   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.951  -5.665   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   32                                             
CONECT    6    1    5   33                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   32                                             
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   28                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   22                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    5   10                                                       
CONECT   33    6                                                            
CONECT   34    2                                                            
CONECT   35    3   37   38                                                  
CONECT   36    3                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   39   43                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0036365
HETATM    1  C1  UNL     1       5.500  -1.703   1.552  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.028  -0.967   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.090   0.127   0.051  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.403  -0.444  -0.244  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.417   0.563  -0.647  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.011   1.268  -1.808  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.705  -0.161  -1.144  1.00  0.00           C  
HETATM    8  O2  UNL     1      10.264  -0.911  -0.141  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.865   1.587   0.328  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.952   2.471  -0.325  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.790   2.494   0.877  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.757  -0.249   0.362  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.583   0.850   1.379  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.959   2.094   0.828  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.069   0.969   1.637  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.471   0.198   0.475  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.447   1.094  -0.696  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.062  -0.282   0.726  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.929   0.824   0.318  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.273   0.336   0.883  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.751  -0.911   0.181  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.773  -0.501  -0.826  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.410   0.691  -1.657  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.016  -0.117  -0.064  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.079  -0.195   1.185  1.00  0.00           O  
HETATM   26  O5  UNL     1      -6.124   0.336  -0.754  1.00  0.00           O  
HETATM   27  C22 UNL     1      -7.337   0.723  -0.178  1.00  0.00           C  
HETATM   28  O6  UNL     1      -8.352  -0.005  -0.758  1.00  0.00           O  
HETATM   29  C23 UNL     1      -9.593   0.185  -0.179  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.752  -0.613   1.100  1.00  0.00           C  
HETATM   31  O7  UNL     1     -11.006  -0.407   1.670  1.00  0.00           O  
HETATM   32  C25 UNL     1      -9.993   1.618  -0.011  1.00  0.00           C  
HETATM   33  O8  UNL     1     -10.754   2.054  -1.121  1.00  0.00           O  
HETATM   34  C26 UNL     1      -8.867   2.558   0.271  1.00  0.00           C  
HETATM   35  O9  UNL     1      -8.626   2.655   1.643  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.605   2.186  -0.486  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.802   2.404  -1.841  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.204  -1.608  -1.756  1.00  0.00           C  
HETATM   39  O11 UNL     1      -5.584  -1.726  -1.871  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.608  -2.897  -1.270  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.088  -2.719  -1.393  1.00  0.00           C  
HETATM   42  O12 UNL     1      -1.757  -2.247  -2.658  1.00  0.00           O  
HETATM   43  C31 UNL     1      -1.679  -1.808  -0.274  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.011  -2.596   0.882  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.292  -1.518   0.012  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.689  -2.008  -1.010  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.118  -1.810  -0.725  1.00  0.00           C  
HETATM   48  C36 UNL     1       2.466  -0.952   0.420  1.00  0.00           C  
HETATM   49  C37 UNL     1       2.351  -1.662   1.762  1.00  0.00           C  
HETATM   50  H1  UNL     1       6.430  -2.268   1.218  1.00  0.00           H  
HETATM   51  H2  UNL     1       5.876  -1.071   2.393  1.00  0.00           H  
HETATM   52  H3  UNL     1       4.879  -2.547   1.913  1.00  0.00           H  
HETATM   53  H4  UNL     1       5.073  -1.626  -0.510  1.00  0.00           H  
HETATM   54  H5  UNL     1       6.172   0.644   1.059  1.00  0.00           H  
HETATM   55  H6  UNL     1       5.669   0.804  -0.684  1.00  0.00           H  
HETATM   56  H7  UNL     1       7.396  -1.246  -1.026  1.00  0.00           H  
HETATM   57  H8  UNL     1       7.808  -0.891   0.729  1.00  0.00           H  
HETATM   58  H9  UNL     1       7.722   2.176  -1.623  1.00  0.00           H  
HETATM   59  H10 UNL     1       9.461  -0.760  -2.055  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.366   0.660  -1.482  1.00  0.00           H  
HETATM   61  H12 UNL     1      10.242  -1.870  -0.446  1.00  0.00           H  
HETATM   62  H13 UNL     1       9.363   1.089   1.180  1.00  0.00           H  
HETATM   63  H14 UNL     1      10.936   2.042  -0.112  1.00  0.00           H  
HETATM   64  H15 UNL     1       9.725   2.678  -1.369  1.00  0.00           H  
HETATM   65  H16 UNL     1       9.912   3.432   0.235  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.943   2.627   0.205  1.00  0.00           H  
HETATM   67  H18 UNL     1       7.578   2.216   1.916  1.00  0.00           H  
HETATM   68  H19 UNL     1       8.289   3.520   0.960  1.00  0.00           H  
HETATM   69  H20 UNL     1       3.778   0.257  -0.661  1.00  0.00           H  
HETATM   70  H21 UNL     1       4.122   0.638   2.300  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.355   2.679   1.500  1.00  0.00           H  
HETATM   72  H23 UNL     1       1.738   2.015   1.630  1.00  0.00           H  
HETATM   73  H24 UNL     1       1.846   0.477   2.589  1.00  0.00           H  
HETATM   74  H25 UNL     1       2.357   1.603  -0.997  1.00  0.00           H  
HETATM   75  H26 UNL     1       0.780   1.963  -0.398  1.00  0.00           H  
HETATM   76  H27 UNL     1       0.965   0.690  -1.606  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.164  -0.368   1.832  1.00  0.00           H  
HETATM   78  H29 UNL     1      -0.956   0.973  -0.755  1.00  0.00           H  
HETATM   79  H30 UNL     1      -0.735   1.756   0.922  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.033   1.117   0.893  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.042   0.095   1.960  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.328  -1.477   0.979  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.623   0.493  -2.409  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.242   1.618  -1.070  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.335   0.923  -2.268  1.00  0.00           H  
HETATM   86  H37 UNL     1      -7.358   0.636   0.920  1.00  0.00           H  
HETATM   87  H38 UNL     1     -10.335  -0.269  -0.899  1.00  0.00           H  
HETATM   88  H39 UNL     1      -8.942  -0.427   1.833  1.00  0.00           H  
HETATM   89  H40 UNL     1      -9.713  -1.720   0.880  1.00  0.00           H  
HETATM   90  H41 UNL     1     -11.161  -1.183   2.291  1.00  0.00           H  
HETATM   91  H42 UNL     1     -10.714   1.653   0.858  1.00  0.00           H  
HETATM   92  H43 UNL     1     -10.117   2.056  -1.906  1.00  0.00           H  
HETATM   93  H44 UNL     1      -9.183   3.584  -0.059  1.00  0.00           H  
HETATM   94  H45 UNL     1      -9.428   2.297   2.100  1.00  0.00           H  
HETATM   95  H46 UNL     1      -6.768   2.792  -0.144  1.00  0.00           H  
HETATM   96  H47 UNL     1      -7.328   3.209  -2.141  1.00  0.00           H  
HETATM   97  H48 UNL     1      -3.810  -1.408  -2.787  1.00  0.00           H  
HETATM   98  H49 UNL     1      -5.886  -1.673  -2.827  1.00  0.00           H  
HETATM   99  H50 UNL     1      -3.864  -3.043  -0.212  1.00  0.00           H  
HETATM  100  H51 UNL     1      -3.947  -3.785  -1.826  1.00  0.00           H  
HETATM  101  H52 UNL     1      -1.674  -3.745  -1.316  1.00  0.00           H  
HETATM  102  H53 UNL     1      -2.015  -2.974  -3.289  1.00  0.00           H  
HETATM  103  H54 UNL     1      -0.643  -3.609   0.683  1.00  0.00           H  
HETATM  104  H55 UNL     1      -1.245  -2.310   1.905  1.00  0.00           H  
HETATM  105  H56 UNL     1       0.505  -3.119  -1.120  1.00  0.00           H  
HETATM  106  H57 UNL     1       0.381  -1.597  -2.003  1.00  0.00           H  
HETATM  107  H58 UNL     1       2.668  -2.789  -0.592  1.00  0.00           H  
HETATM  108  H59 UNL     1       2.600  -1.373  -1.650  1.00  0.00           H  
HETATM  109  H60 UNL     1       2.535  -2.742   1.600  1.00  0.00           H  
HETATM  110  H61 UNL     1       3.029  -1.180   2.497  1.00  0.00           H  
HETATM  111  H62 UNL     1       1.359  -1.609   2.218  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   12   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6    7    9
CONECT    6   58
CONECT    7    8   59   60
CONECT    8   61
CONECT    9   10   11   62
CONECT   10   63   64   65
CONECT   11   66   67   68
CONECT   12   13   48   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   72   73
CONECT   16   17   18   48
CONECT   17   74   75   76
CONECT   18   19   45   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   43   82
CONECT   22   23   24   38
CONECT   23   83   84   85
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   36   86
CONECT   28   29
CONECT   29   30   32   87
CONECT   30   31   88   89
CONECT   31   90
CONECT   32   33   34   91
CONECT   33   92
CONECT   34   35   36   93
CONECT   35   94
CONECT   36   37   95
CONECT   37   96
CONECT   38   39   40   97
CONECT   39   98
CONECT   40   41   99  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44   45
CONECT   44   45  103  104
CONECT   45   46
CONECT   46   47  105  106
CONECT   47   48  107  108
CONECT   48   49
CONECT   49  109  110  111
END

HMDB0036365
     RDKit          3D
Cyclopassifloside X
111116  0  0  0  0  0  0  0  0999 V2000
    5.5005   -1.7029    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.9668    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    0.1272    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.4442   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166    0.5627   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2679   -1.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050   -0.1608   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -0.9107   -0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    1.5868    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9517    2.4712   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    2.4939    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2492    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    0.8502    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    2.0935    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.9691    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.1982    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.0942   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.2817    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.8237    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    0.3356    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.9115    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.5012   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    0.6913   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162   -0.1169   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.1953    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236    0.3360   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3367    0.7233   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521   -0.0051   -0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5928    0.1852   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7521   -0.6134    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0064   -0.4075    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933    1.6176   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7540    2.0543   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    2.5583    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6256    2.6546    1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048    2.1856   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    2.4041   -1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.6082   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840   -1.7263   -1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -2.8975   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -2.7189   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.2474   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.8077   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.5964    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.5180    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.0076   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.8104   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.9522    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -1.6615    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.2676    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.0715    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -2.5475    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.6259   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.6436    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.8045   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -1.2455   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -0.8912    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7221    2.1762   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -0.7600   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661    0.6596   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2416   -1.8697   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    1.0891    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9360    2.0422   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254    2.6784   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    3.4321    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.6270    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    2.2161    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894    3.5197    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.2568   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.6377    2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    2.6793    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0148    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.4767    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    1.6034   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.9625   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.6902   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -0.3679    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.9730   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    1.7562    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    1.1167    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    0.0945    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.4775    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.4933   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    1.6180   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.9232   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585    0.6361    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3354   -0.2687   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424   -0.4265    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7130   -1.7204    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1611   -1.1834    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7145    1.6525    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1174    2.0561   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    3.5838   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4281    2.2969    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    2.7923   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    3.2090   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -1.4077   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -1.6726   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -3.0430   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -3.7848   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.7451   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.9738   -3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -3.6089    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -2.3098    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -3.1188   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -1.5969   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.7891   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -1.3727   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.7425    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.1799    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.6086    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 22 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 12  1  0
 48 16  1  0
 45 18  1  0
 43 21  1  0
 36 27  1  0
 45 43  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 27 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-Δ-viniferin 3'''-glucoside	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₇H₆₂O₁₂

Average Molecular Weight

698.881

Monoisotopic Molecular Weight

698.424127448

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

301540-82-9

SMILES

CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3

InChI Key

AJYLEJBHVLQJTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036365)
Cell membrane (HMDB: HMDB0036365)

Cellular substructure

Extracellular (HMDB: HMDB0036365)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036365)

Source

Endogenous

Endogenous (HMDB: HMDB0036365)

Plant

Plant (HMDB: HMDB0036365)

Animal

Animal (HMDB: HMDB0036365)

Exogenous

Food

Food (HMDB: HMDB0036365)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036365)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036365)

Cellular process

Cell signaling (HMDB: HMDB0036365)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036365)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036365)

Nutrient

Nutrient (HMDB: HMDB0036365)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036365)

Emulsifier (HMDB: HMDB0036365)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 - 169 °C	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	0.28 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.17 m³·mol⁻¹	ChemAxon
Polarizability	76.84 Å³	ChemAxon
Number of Rings	6	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]+	255.76	31661259
DarkChem	[M-H]-	241.714	31661259
DeepCCS	[M-2H]-	298.329	30932474
DeepCCS	[M+Na]+	272.961	30932474
AllCCS	[M+H]+	251.9	32859911
AllCCS	[M+H-H2O]+	251.5	32859911
AllCCS	[M+NH4]+	252.3	32859911
AllCCS	[M+Na]+	252.3	32859911
AllCCS	[M-H]-	240.1	32859911
AllCCS	[M+Na-2H]-	245.0	32859911
AllCCS	[M+HCOO]-	250.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloside X	CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	3358.7	Standard polar	33892256
Cyclopassifloside X	CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	4951.9	Standard non polar	33892256
Cyclopassifloside X	CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5519.9	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 - Cyclopassifloside X GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside X GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	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 - Cyclopassifloside X 10V, Positive-QTOF	splash10-03yi-0200097000-6da049035be69926eecb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 20V, Positive-QTOF	splash10-02td-3200193000-ec351f20d62007670518	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 40V, Positive-QTOF	splash10-014i-2300692000-1c30539973499426cee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 10V, Negative-QTOF	splash10-014s-0100189000-7285b89958994f77f979	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 20V, Negative-QTOF	splash10-0309-2300295000-c96b4bc114c25ba53365	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 40V, Negative-QTOF	splash10-052o-9300380000-a6468d6b40db5f95d5e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 10V, Positive-QTOF	splash10-0ik9-0000009000-dcd0bb24ac59dadeddda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 20V, Positive-QTOF	splash10-03di-1100049000-9b8c0207009a7fae4a0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 40V, Positive-QTOF	splash10-066u-9603341000-ce1c8ebaacf18f8b8e02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 10V, Negative-QTOF	splash10-00kb-0000059000-a7f43dd6836cc12b9fb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 20V, Negative-QTOF	splash10-00mk-0100019000-89e1cda041a4db82467c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside X 40V, Negative-QTOF	splash10-066s-4100229000-c827ac5862e2caab9bf5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB015245

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

131751975

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 Cyclopassifloside X (HMDB0036365)

MOL for HMDB0036365 (Cyclopassifloside X)

3D MOL for HMDB0036365 (Cyclopassifloside X)

3D SDF for HMDB0036365 (Cyclopassifloside X)

3D-SDF for HMDB0036365 (Cyclopassifloside X)

PDB for HMDB0036365 (Cyclopassifloside X)

3D PDB for HMDB0036365 (Cyclopassifloside X)

SMILES for HMDB0036365 (Cyclopassifloside X)

INCHI for HMDB0036365 (Cyclopassifloside X)

Structure for HMDB0036365 (Cyclopassifloside X)

3D Structure for HMDB0036365 (Cyclopassifloside X)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra