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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:59:59 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035949

Secondary Accession Numbers

HMDB35949

Metabolite Identification

Common Name

Cyclopassifloside VI

Description

Cyclopassifloside VI belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Cyclopassifloside VI.

Structure

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

  Mrv0541 02241210562D          

 47 52  0  0  0  0            999 V2000
   -3.0718    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7095    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 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  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 30  1  0  0  0  0
  6 31  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 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  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
 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
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 43  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0035949
     RDKit          3D
Cyclopassifloside VI
105110  0  0  0  0  0  0  0  0999 V2000
    9.5387    1.9937    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043    0.7343    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1360    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    1.0383    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.5680    2.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    1.8906    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2711   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.7526   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.2113   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.9643   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    0.6833   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.8674   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.6791   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.6033   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.2404    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.1518   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.6387   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.0864   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.3619   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.2945   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -2.2364   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.0168   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    1.1046   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    0.0960    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.2801    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.2490   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    0.6521    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291    0.3797   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -0.4570   -1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    1.6090    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711    2.5465    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6487    2.2773    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690    3.6132    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    1.5787    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.4651    2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.7802    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.7614    1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -2.9578    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.3060   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -4.2508    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.1119   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -2.5293   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.5198   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -1.8535    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.3627    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.2999   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.7561   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 80  1  0
 27 81  1  0
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 42 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 47103  1  0
 47104  1  0
 47105  1  0
M  END

  Mrv0541 02241210562D          

 47 52  0  0  0  0            999 V2000
   -3.0718    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6080   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -1.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7095    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 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  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 30  1  0  0  0  0
  6 31  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 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  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
 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
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 43  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035949

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3

> <INCHI_KEY>
DQWGJNAMAZRGFN-UHFFFAOYSA-N

> <FORMULA>
C36H58O11

> <MOLECULAR_WEIGHT>
666.8391

> <EXACT_MASS>
666.397912698

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62207735438542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.497153412999999

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.14558618490571

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.190339394588094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.899936527585921

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
168.90930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035949
     RDKit          3D
Cyclopassifloside VI
105110  0  0  0  0  0  0  0  0999 V2000
    9.5387    1.9937    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043    0.7343    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1360    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    1.0383    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.5680    2.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    1.8906    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2711   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.7526   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.2113   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.9643   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    0.6833   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.8674   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.6791   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.6033   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.2404    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.1518   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.6387   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.0864   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.3619   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.2945   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -2.2364   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.0168   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    1.1046   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    0.0960    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.2801    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.2490   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    0.6521    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291    0.3797   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -0.4570   -1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    1.6090    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711    2.5465    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6487    2.2773    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690    3.6132    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    1.5787    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.4651    2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.7802    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.7614    1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -2.9578    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.3060   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -4.2508    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.1119   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -2.5293   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.5198   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -1.8535    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.3627    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.2999   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.7561   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    2.6306    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5757    1.6774    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    2.5156    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422    0.1945    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -0.6801    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069    0.4454    3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -0.9142    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    2.4109    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    2.7474    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.1249   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.2801   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.1482   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.0756    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -1.9250   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.9155    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.0227    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.9471   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    2.8133   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    2.6203   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.3796   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.9079    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.1064    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    2.3624    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.1276   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    1.6904   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.4338   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.5203   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.3686   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -2.0256   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.6113   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -2.7172   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.9177   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    2.1396    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014   -0.3513    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7463    1.3245   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1330   -0.1766   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1426   -0.1235   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973    1.1177    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    3.2732    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    2.3463    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452    3.6777    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    2.3014    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140   -0.3742    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.0248    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.2643    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -3.8889    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.8322    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -3.8773   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -4.6736    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -3.4611   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -2.1879   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.4813    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.9603    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.9664    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -2.2031   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0818   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.5516   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -1.1307   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
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  9 10  1  0
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  1 48  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.734   2.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.734   0.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.402  -0.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.072   0.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.072   2.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.402   2.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.740  -0.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.411   0.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.411   2.171   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.740   2.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.916   2.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.916   4.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.411   5.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.740   4.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.372   2.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.267   3.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.372   4.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.372   6.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.037   7.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.706   7.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.041   6.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.376   7.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.710   6.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.045   7.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.710   4.941   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.376   8.791   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.706   8.791   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.916   6.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.916   1.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.072   3.706   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.402   4.471   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.069  -0.139   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.172  -1.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.632  -1.473   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.092  -1.473   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.402  -2.808   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.735  -4.787   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.195  -4.787   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.505  -6.122   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.735  -7.456   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.195  -7.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.425  -6.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.505  -3.452   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.045  -3.452   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.045  -6.122   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.505  -8.791   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.425  -8.791   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   30                                             
CONECT    6    1    5   31                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   30                                             
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   28                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
CONECT   28   12                                                            
CONECT   29   11                                                            
CONECT   30    5   10                                                       
CONECT   31    6                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   42                                                       
CONECT   37   38   39   43                                                  
CONECT   38   37   42                                                       
CONECT   39   37   40   45                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   47                                                  
CONECT   42   36   38   41                                                  
CONECT   43   37   44                                                       
CONECT   44   43                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   41                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0035949
HETATM    1  C1  UNL     1       9.539   1.994   1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.704   0.734   1.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.016  -0.136   2.657  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.251   1.038   1.444  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.554   0.568   2.320  1.00  0.00           O  
HETATM    6  C5  UNL     1       6.660   1.891   0.394  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.353   1.271  -0.904  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.569   0.753  -1.421  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.328   0.211  -1.000  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.721  -0.964  -0.156  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.947   0.683  -0.577  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.526   1.867  -1.446  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.073   1.679  -1.797  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.612   0.603  -0.817  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.455   1.240   0.511  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.431  -0.152  -1.330  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.866   0.639  -1.135  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.864  -0.086  -2.035  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.266  -1.362  -1.360  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.458  -1.294  -0.481  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.580  -2.236  -1.001  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.107   0.017  -0.298  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.685   1.105  -0.684  1.00  0.00           O  
HETATM   24  O4  UNL     1      -5.342   0.096   0.386  1.00  0.00           O  
HETATM   25  C21 UNL     1      -6.021   1.280   0.608  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.191   1.249  -0.186  1.00  0.00           O  
HETATM   27  C22 UNL     1      -8.248   0.652   0.458  1.00  0.00           C  
HETATM   28  C23 UNL     1      -9.329   0.380  -0.584  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.809  -0.457  -1.551  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.785   1.609   1.488  1.00  0.00           C  
HETATM   31  O7  UNL     1      -9.571   2.546   0.779  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.649   2.277   2.180  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.469   3.613   1.756  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.323   1.579   2.034  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.222   0.465   2.863  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.212  -1.780   0.936  1.00  0.00           C  
HETATM   37  O10 UNL     1      -2.752  -0.761   1.781  1.00  0.00           O  
HETATM   38  C28 UNL     1      -2.353  -2.958   1.098  1.00  0.00           C  
HETATM   39  C29 UNL     1      -1.568  -3.306  -0.106  1.00  0.00           C  
HETATM   40  O11 UNL     1      -0.610  -4.251   0.248  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.089  -2.112  -0.813  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.054  -2.529  -1.910  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.228  -1.520  -0.828  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.212  -1.854   0.260  1.00  0.00           C  
HETATM   45  C34 UNL     1       2.601  -1.363   0.096  1.00  0.00           C  
HETATM   46  C35 UNL     1       2.849  -0.300  -0.893  1.00  0.00           C  
HETATM   47  C36 UNL     1       3.100  -0.756  -2.300  1.00  0.00           C  
HETATM   48  H1  UNL     1       9.085   2.631   2.343  1.00  0.00           H  
HETATM   49  H2  UNL     1      10.576   1.677   1.802  1.00  0.00           H  
HETATM   50  H3  UNL     1       9.479   2.516   0.596  1.00  0.00           H  
HETATM   51  H4  UNL     1       9.042   0.195   0.557  1.00  0.00           H  
HETATM   52  H5  UNL     1       9.967  -0.680   2.514  1.00  0.00           H  
HETATM   53  H6  UNL     1       9.107   0.445   3.591  1.00  0.00           H  
HETATM   54  H7  UNL     1       8.217  -0.914   2.805  1.00  0.00           H  
HETATM   55  H8  UNL     1       5.745   2.411   0.777  1.00  0.00           H  
HETATM   56  H9  UNL     1       7.399   2.747   0.268  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.145   2.125  -1.625  1.00  0.00           H  
HETATM   58  H11 UNL     1       7.361   0.280  -2.271  1.00  0.00           H  
HETATM   59  H12 UNL     1       5.320  -0.148  -2.059  1.00  0.00           H  
HETATM   60  H13 UNL     1       5.190  -1.076   0.778  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.615  -1.925  -0.742  1.00  0.00           H  
HETATM   62  H15 UNL     1       6.842  -0.916   0.017  1.00  0.00           H  
HETATM   63  H16 UNL     1       4.010   1.023   0.446  1.00  0.00           H  
HETATM   64  H17 UNL     1       4.097   1.947  -2.371  1.00  0.00           H  
HETATM   65  H18 UNL     1       3.690   2.813  -0.863  1.00  0.00           H  
HETATM   66  H19 UNL     1       1.549   2.620  -1.529  1.00  0.00           H  
HETATM   67  H20 UNL     1       1.909   1.380  -2.846  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.167   0.908   1.292  1.00  0.00           H  
HETATM   69  H22 UNL     1       0.449   1.106   0.961  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.589   2.362   0.468  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.559  -0.128  -2.462  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.757   1.690  -1.385  1.00  0.00           H  
HETATM   73  H26 UNL     1      -1.155   0.434  -0.085  1.00  0.00           H  
HETATM   74  H27 UNL     1      -2.635   0.520  -2.467  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.225  -0.369  -2.953  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.582  -2.026  -2.242  1.00  0.00           H  
HETATM   77  H30 UNL     1      -5.348  -1.611  -1.548  1.00  0.00           H  
HETATM   78  H31 UNL     1      -5.120  -2.717  -0.185  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.191  -2.918  -1.784  1.00  0.00           H  
HETATM   80  H33 UNL     1      -5.435   2.140   0.171  1.00  0.00           H  
HETATM   81  H34 UNL     1      -8.001  -0.351   0.893  1.00  0.00           H  
HETATM   82  H35 UNL     1      -9.746   1.325  -0.987  1.00  0.00           H  
HETATM   83  H36 UNL     1     -10.133  -0.177  -0.054  1.00  0.00           H  
HETATM   84  H37 UNL     1      -9.143  -0.124  -2.424  1.00  0.00           H  
HETATM   85  H38 UNL     1      -9.497   1.118   2.192  1.00  0.00           H  
HETATM   86  H39 UNL     1      -9.014   3.273   0.403  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.852   2.346   3.276  1.00  0.00           H  
HETATM   88  H41 UNL     1      -6.745   3.678   1.083  1.00  0.00           H  
HETATM   89  H42 UNL     1      -5.547   2.301   2.409  1.00  0.00           H  
HETATM   90  H43 UNL     1      -6.114  -0.374   2.381  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.232  -2.025   1.350  1.00  0.00           H  
HETATM   92  H45 UNL     1      -3.486  -0.264   2.217  1.00  0.00           H  
HETATM   93  H46 UNL     1      -2.918  -3.889   1.404  1.00  0.00           H  
HETATM   94  H47 UNL     1      -1.618  -2.832   1.949  1.00  0.00           H  
HETATM   95  H48 UNL     1      -2.215  -3.877  -0.844  1.00  0.00           H  
HETATM   96  H49 UNL     1      -0.847  -4.674   1.100  1.00  0.00           H  
HETATM   97  H50 UNL     1       0.492  -3.461  -1.789  1.00  0.00           H  
HETATM   98  H51 UNL     1      -0.252  -2.188  -2.929  1.00  0.00           H  
HETATM   99  H52 UNL     1       0.728  -1.481   1.213  1.00  0.00           H  
HETATM  100  H53 UNL     1       1.292  -2.960   0.448  1.00  0.00           H  
HETATM  101  H54 UNL     1       2.935  -0.966   1.106  1.00  0.00           H  
HETATM  102  H55 UNL     1       3.312  -2.203  -0.121  1.00  0.00           H  
HETATM  103  H56 UNL     1       3.515   0.082  -2.936  1.00  0.00           H  
HETATM  104  H57 UNL     1       3.867  -1.552  -2.297  1.00  0.00           H  
HETATM  105  H58 UNL     1       2.251  -1.131  -2.856  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   51
CONECT    3   52   53   54
CONECT    4    5    5    6
CONECT    6    7   55   56
CONECT    7    8    9   57
CONECT    8   58
CONECT    9   10   11   59
CONECT   10   60   61   62
CONECT   11   12   46   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   16   46
CONECT   15   68   69   70
CONECT   16   17   43   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   41   76
CONECT   20   21   22   36
CONECT   21   77   78   79
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   34   80
CONECT   26   27
CONECT   27   28   30   81
CONECT   28   29   82   83
CONECT   29   84
CONECT   30   31   32   85
CONECT   31   86
CONECT   32   33   34   87
CONECT   33   88
CONECT   34   35   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   93   94
CONECT   39   40   41   95
CONECT   40   96
CONECT   41   42   43
CONECT   42   43   97   98
CONECT   43   44
CONECT   44   45   99  100
CONECT   45   46  101  102
CONECT   46   47
CONECT   47  103  104  105
END

HMDB0035949
     RDKit          3D
Cyclopassifloside VI
105110  0  0  0  0  0  0  0  0999 V2000
    9.5387    1.9937    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043    0.7343    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161   -0.1360    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    1.0383    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.5680    2.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    1.8906    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    1.2711   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.7526   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.2113   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.9643   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    0.6833   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.8674   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.6791   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.6033   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.2404    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.1518   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.6387   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -0.0864   -2.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.3619   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -1.2945   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -2.2364   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.0168   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854    1.1046   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    0.0960    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.2801    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908    1.2490   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    0.6521    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291    0.3797   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -0.4570   -1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    1.6090    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5711    2.5465    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6487    2.2773    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4690    3.6132    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    1.5787    2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.4651    2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.7802    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -0.7614    1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -2.9578    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -3.3060   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -4.2508    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.1119   -0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -2.5293   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.5198   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -1.8535    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -1.3627    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.2999   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.7561   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    2.6306    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5757    1.6774    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    2.5156    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422    0.1945    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9666   -0.6801    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069    0.4454    3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169   -0.9142    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    2.4109    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    2.7474    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.1249   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.2801   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.1482   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.0756    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -1.9250   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -0.9155    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    1.0227    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.9471   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    2.8133   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    2.6203   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.3796   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    0.9079    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    1.1064    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    2.3624    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.1276   -2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    1.6904   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.4338   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.5203   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.3686   -2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -2.0256   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.6113   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -2.7172   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.9177   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    2.1396    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0014   -0.3513    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7463    1.3245   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1330   -0.1766   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1426   -0.1235   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973    1.1177    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    3.2732    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515    2.3463    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452    3.6777    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    2.3014    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140   -0.3742    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.0248    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.2643    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -3.8889    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.8322    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -3.8773   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -4.6736    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -3.4611   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -2.1879   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.4813    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.9603    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.9664    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -2.2031   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0818   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -1.5516   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -1.1307   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
  9 11  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	HMDB

Chemical Formula

C₃₆H₅₈O₁₁

Average Molecular Weight

666.8391

Monoisotopic Molecular Weight

666.397912698

IUPAC Name

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

CAS Registry Number

292167-43-2

SMILES

CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3

InChI Key

DQWGJNAMAZRGFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Cycloartanol-skeleton
Cycloartane-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
24-oxosteroid
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
11-hydroxysteroid
Oxosteroid
3-hydroxysteroid
Hydroxysteroid
1-hydroxysteroid
Steroid
Beta-hydroxy acid
Beta-hydroxy ketone
Hydroxy acid
Oxane
Monosaccharide
Cyclic alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035949)

Source

Endogenous

Endogenous (HMDB: HMDB0035949)

Plant

Plant (HMDB: HMDB0035949)

Animal

Animal (HMDB: HMDB0035949)

Exogenous

Food

Food (HMDB: HMDB0035949)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035949)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035949)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035949)

Lipid metabolism pathway (HMDB: HMDB0035949)

Cellular process

Cell signaling (HMDB: HMDB0035949)

Biochemical process

Lipid transport (HMDB: HMDB0035949)

Role

Biological role

Energy source (HMDB: HMDB0035949)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035949)

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	0.13 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.91 m³·mol⁻¹	ChemAxon
Polarizability	73.62 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]+	246.715	31661259
DarkChem	[M-H]-	238.146	31661259
DeepCCS	[M-2H]-	293.428	30932474
DeepCCS	[M+Na]+	268.091	30932474
AllCCS	[M+H]+	247.8	32859911
AllCCS	[M+H-H2O]+	247.3	32859911
AllCCS	[M+NH4]+	248.2	32859911
AllCCS	[M+Na]+	248.4	32859911
AllCCS	[M-H]-	233.3	32859911
AllCCS	[M+Na-2H]-	237.9	32859911
AllCCS	[M+HCOO]-	243.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloside VI	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	3263.0	Standard polar	33892256
Cyclopassifloside VI	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	4605.7	Standard non polar	33892256
Cyclopassifloside VI	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5326.2	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 VI GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-7401129000-a2ba98ffda721bb222b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside VI GC-MS (TMS_2_15) - 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 VI 10V, Positive-QTOF	splash10-001a-2200829000-fa01307823d4cab08b80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 20V, Positive-QTOF	splash10-00dr-6200923000-d6e61bc15c17928a6b4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 40V, Positive-QTOF	splash10-00dr-9201600000-8c3ac0c6a64a87539adc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 10V, Negative-QTOF	splash10-00kr-2100759000-3ac087831b878085db8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 20V, Negative-QTOF	splash10-000i-7500954000-8c6682ca70f7ca8368b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 40V, Negative-QTOF	splash10-0ka6-9100220000-65b009f6289a84c98be3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 10V, Positive-QTOF	splash10-004i-3900022000-65a8001833b9ac5e3d12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 20V, Positive-QTOF	splash10-014i-9303137000-c37878232f90efb0818c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 40V, Positive-QTOF	splash10-01yc-7903130000-c9102e862ab31d25ac7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 10V, Negative-QTOF	splash10-014i-0000149000-1a058becb3878824b065	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 20V, Negative-QTOF	splash10-0gbi-6000094000-528f9f5d944abc4260da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside VI 40V, Negative-QTOF	splash10-0pbi-9000132000-06f9ff35a57382a2b279	2021-09-24	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

FDB014752

KNApSAcK ID

Not Available

Chemspider ID

74886441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800253

PDB ID

Not Available

ChEBI ID

168718

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 VI (HMDB0035949)

MOL for HMDB0035949 (Cyclopassifloside VI)

3D MOL for HMDB0035949 (Cyclopassifloside VI)

3D SDF for HMDB0035949 (Cyclopassifloside VI)

3D-SDF for HMDB0035949 (Cyclopassifloside VI)

PDB for HMDB0035949 (Cyclopassifloside VI)

3D PDB for HMDB0035949 (Cyclopassifloside VI)

SMILES for HMDB0035949 (Cyclopassifloside VI)

INCHI for HMDB0035949 (Cyclopassifloside VI)

Structure for HMDB0035949 (Cyclopassifloside VI)

3D Structure for HMDB0035949 (Cyclopassifloside VI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra