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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:10 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038389

Secondary Accession Numbers

HMDB38389

Metabolite Identification

Common Name

Cyclopassifloside II

Description

Cyclopassifloside II 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. Cyclopassifloside II is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211132D          

 48 53  0  0  0  0            999 V2000
   -3.6015    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -4.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -2.6967    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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  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 20  1  0  0  0  0
  6 21  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 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  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 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 48  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0038389
     RDKit          3D
Cyclopassifloside II
110115  0  0  0  0  0  0  0  0999 V2000
   -4.7034    0.1612    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.6383    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.2412    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.5376    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    1.4097    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779    2.6648    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234    1.7776    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7744    2.7358    0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4860    0.9214   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718    0.5458   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731    1.9533   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.3868    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1765   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.3611   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.9978    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.1937    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.6568   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -2.5877    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.1190    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.6591    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.5782    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.2481    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.8223    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.8350    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.0095   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.2821   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    2.2775    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    1.1117    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    1.0301    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1001    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8656    1.1095   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -0.0027   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.3692   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    2.2752   -2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    2.4512   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.7424   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -1.3690   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.7353   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -1.5058   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -0.5145   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.6964   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.1382   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9311   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.2962    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.2591    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.2752    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.7674    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    0.2039   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.0566    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -0.0691    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    1.2724    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -1.4404    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560   -0.2692   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    1.2554    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4319   -0.4529    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.9437    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255    2.9041    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4339    0.8688    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3972    2.2041    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7065    2.6101    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1671    0.0331   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779   -0.5300   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    1.1679   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652    0.7873   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    2.9768   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    1.7585   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5077    1.7681   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.1140    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -1.7025   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -3.1271   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -3.4713   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.8762   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -3.7438    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -3.0254    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -3.9784    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -1.9037   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.9277    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -3.5362   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -2.7691    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.2919    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.0602    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -2.3082    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.1557    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.7352    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    3.1002    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    0.2526    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    1.0265    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    1.9091    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396    0.0712    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2237   -0.7185   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2949    1.7032   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    1.6719   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469    4.3963   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -2.4062   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.1941   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5381   -1.3309   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.7854   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4426   -1.0380    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.6945    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.7362    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.0259    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.0398   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    1.2501   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.0833   -0.9971 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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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M  END


  Mrv0541 02241211132D          

 48 53  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
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 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038389

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3

> <INCHI_KEY>
ZNQCKSPNGMMRRF-UHFFFAOYSA-N

> <FORMULA>
C37H62O11

> <MOLECULAR_WEIGHT>
682.8816

> <EXACT_MASS>
682.429212826

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.1795537519785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.4981631980000003

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061968613097822

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178663718459338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593233599673

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
174.57790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038389
     RDKit          3D
Cyclopassifloside II
110115  0  0  0  0  0  0  0  0999 V2000
   -4.7034    0.1612    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.6383    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.2412    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.5376    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    1.4097    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9234    1.7776    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7744    2.7358    0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4860    0.9214   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718    0.5458   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731    1.9533   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.3868    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1765   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.3611   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.9978    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.1937    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.6568   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1698   -2.1190    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9358   -0.5782    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.2481    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.8223    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.8350    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.0095   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.2821   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    2.2775    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3070    1.0301    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1001    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2434   -1.3690   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0648   -0.2591    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1211    2.9768   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4368   -1.7025   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -3.1271   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -3.4713   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.8762   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -3.7438    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9293   -2.3082    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4897    1.6719   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3268    0.6945    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.7362    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.0259    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2568    1.2501   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.0833   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.723   1.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.723  -0.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.391  -1.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.061  -0.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.061   1.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.391   2.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.729  -1.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399  -0.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399   1.283   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.729   2.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072   2.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   3.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.399   4.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.729   3.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.384   1.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.280   2.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.384   4.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.072   5.124   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.072   0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.061   2.818   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.391   3.583   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.058  -1.027   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.161  -2.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.621  -2.362   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.391  -3.696   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.080  -2.362   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.384   5.593   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.049   6.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.718   6.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.053   5.593   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.388   6.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.723   5.593   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.058   6.363   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.723   4.053   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.477   7.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.618   7.698   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.078   7.698   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.310  -3.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.075  -5.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -6.366   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.770  -6.366   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.005  -5.034   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.770  -3.696   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.535  -5.034   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.305  -6.369   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.003  -7.698   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.083  -7.698   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.615  -5.034   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   20                                             
CONECT    6    1    5   21                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   20                                             
CONECT   11    9   12   15   19                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   27                                                  
CONECT   18   12                                                            
CONECT   19   11                                                            
CONECT   20    5   10                                                       
CONECT   21    6                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   38                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35   36                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   31   37                                                       
CONECT   37   36                                                            
CONECT   38   26   39   43                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   38   42                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0038389
HETATM    1  C1  UNL     1      -4.703   0.161   2.606  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.816  -0.638   1.364  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.551   0.241   0.369  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.893   0.538   0.996  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.819   1.410   0.259  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.178   2.665   0.056  1.00  0.00           O  
HETATM    7  C6  UNL     1      -8.923   1.778   1.302  1.00  0.00           C  
HETATM    8  O2  UNL     1      -9.774   2.736   0.818  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.486   0.921  -0.960  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.572   0.546  -2.093  1.00  0.00           C  
HETATM   11  C9  UNL     1      -9.473   1.953  -1.528  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.646  -1.387   0.918  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.833  -2.177  -0.349  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.445  -2.361  -0.987  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.559  -1.998   0.159  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.683  -3.194   1.070  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.125  -1.657  -0.177  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.826  -2.588   0.581  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.170  -2.119   0.909  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.473  -0.659   0.695  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.936  -0.578   0.305  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.704  -1.248   1.455  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.421   0.822   0.254  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.731   1.835   0.504  1.00  0.00           O  
HETATM   25  O4  UNL     1       5.748   1.009  -0.100  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.353   2.282  -0.190  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.463   2.277   0.652  1.00  0.00           O  
HETATM   28  C23 UNL     1       8.191   1.112   0.422  1.00  0.00           C  
HETATM   29  C24 UNL     1       9.307   1.030   1.468  1.00  0.00           C  
HETATM   30  O6  UNL     1      10.073  -0.100   1.304  1.00  0.00           O  
HETATM   31  C25 UNL     1       8.866   1.110  -0.922  1.00  0.00           C  
HETATM   32  O7  UNL     1       8.549  -0.003  -1.687  1.00  0.00           O  
HETATM   33  C26 UNL     1       8.391   2.369  -1.647  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.850   2.275  -2.944  1.00  0.00           O  
HETATM   35  C27 UNL     1       6.860   2.451  -1.605  1.00  0.00           C  
HETATM   36  O9  UNL     1       6.556   3.742  -2.092  1.00  0.00           O  
HETATM   37  C28 UNL     1       4.243  -1.369  -0.930  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.354  -0.735  -1.537  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.109  -1.506  -1.880  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.015  -0.515  -1.712  1.00  0.00           C  
HETATM   41  O11 UNL     1       2.510   0.696  -2.286  1.00  0.00           O  
HETATM   42  C31 UNL     1       1.618  -0.138  -0.339  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.660   0.931  -0.326  1.00  0.00           C  
HETATM   44  C33 UNL     1       0.190  -0.296   0.208  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.065  -0.259   1.700  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.585  -0.275   1.856  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.329  -0.767   0.680  1.00  0.00           C  
HETATM   48  C37 UNL     1      -2.466   0.204  -0.466  1.00  0.00           C  
HETATM   49  H1  UNL     1      -3.835  -0.057   3.255  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.583  -0.069   3.274  1.00  0.00           H  
HETATM   51  H3  UNL     1      -4.808   1.272   2.425  1.00  0.00           H  
HETATM   52  H4  UNL     1      -5.602  -1.440   1.575  1.00  0.00           H  
HETATM   53  H5  UNL     1      -5.756  -0.269  -0.563  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.079   1.255   0.270  1.00  0.00           H  
HETATM   55  H7  UNL     1      -7.432  -0.453   1.150  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.778   0.944   2.033  1.00  0.00           H  
HETATM   57  H9  UNL     1      -6.825   2.904   0.964  1.00  0.00           H  
HETATM   58  H10 UNL     1      -9.434   0.869   1.639  1.00  0.00           H  
HETATM   59  H11 UNL     1      -8.397   2.204   2.192  1.00  0.00           H  
HETATM   60  H12 UNL     1     -10.707   2.610   1.135  1.00  0.00           H  
HETATM   61  H13 UNL     1      -9.167   0.033  -0.737  1.00  0.00           H  
HETATM   62  H14 UNL     1      -7.378  -0.530  -2.156  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.662   1.168  -2.104  1.00  0.00           H  
HETATM   64  H16 UNL     1      -8.065   0.787  -3.090  1.00  0.00           H  
HETATM   65  H17 UNL     1      -9.121   2.977  -1.408  1.00  0.00           H  
HETATM   66  H18 UNL     1      -9.536   1.758  -2.617  1.00  0.00           H  
HETATM   67  H19 UNL     1     -10.508   1.768  -1.150  1.00  0.00           H  
HETATM   68  H20 UNL     1      -3.460  -2.114   1.777  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.437  -1.702  -1.113  1.00  0.00           H  
HETATM   70  H22 UNL     1      -4.307  -3.127  -0.083  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.395  -3.471  -1.211  1.00  0.00           H  
HETATM   72  H24 UNL     1      -2.317  -1.876  -1.929  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.665  -3.744   0.946  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.563  -3.025   2.120  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.014  -3.978   0.604  1.00  0.00           H  
HETATM   76  H28 UNL     1      -0.043  -1.904  -1.277  1.00  0.00           H  
HETATM   77  H29 UNL     1       0.374  -2.928   1.562  1.00  0.00           H  
HETATM   78  H30 UNL     1       0.863  -3.536  -0.030  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.933  -2.769   0.383  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.470  -2.292   1.995  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.370  -0.060   1.636  1.00  0.00           H  
HETATM   82  H34 UNL     1       4.929  -2.308   1.207  1.00  0.00           H  
HETATM   83  H35 UNL     1       4.116  -1.156   2.402  1.00  0.00           H  
HETATM   84  H36 UNL     1       5.662  -0.735   1.626  1.00  0.00           H  
HETATM   85  H37 UNL     1       5.646   3.100   0.055  1.00  0.00           H  
HETATM   86  H38 UNL     1       7.525   0.253   0.483  1.00  0.00           H  
HETATM   87  H39 UNL     1       8.855   1.026   2.488  1.00  0.00           H  
HETATM   88  H40 UNL     1       9.948   1.909   1.404  1.00  0.00           H  
HETATM   89  H41 UNL     1      11.040   0.071   1.220  1.00  0.00           H  
HETATM   90  H42 UNL     1       9.968   1.178  -0.865  1.00  0.00           H  
HETATM   91  H43 UNL     1       9.224  -0.719  -1.656  1.00  0.00           H  
HETATM   92  H44 UNL     1       8.856   3.233  -1.145  1.00  0.00           H  
HETATM   93  H45 UNL     1       8.295   1.703  -3.515  1.00  0.00           H  
HETATM   94  H46 UNL     1       6.490   1.672  -2.291  1.00  0.00           H  
HETATM   95  H47 UNL     1       6.547   4.396  -1.350  1.00  0.00           H  
HETATM   96  H48 UNL     1       4.624  -2.406  -0.695  1.00  0.00           H  
HETATM   97  H49 UNL     1       4.954  -0.194  -2.286  1.00  0.00           H  
HETATM   98  H50 UNL     1       2.720  -2.563  -1.982  1.00  0.00           H  
HETATM   99  H51 UNL     1       3.538  -1.331  -2.917  1.00  0.00           H  
HETATM  100  H52 UNL     1       1.194  -0.785  -2.410  1.00  0.00           H  
HETATM  101  H53 UNL     1       2.819   0.413  -3.198  1.00  0.00           H  
HETATM  102  H54 UNL     1       0.902   1.784   0.351  1.00  0.00           H  
HETATM  103  H55 UNL     1       0.173   1.333  -1.240  1.00  0.00           H  
HETATM  104  H56 UNL     1       0.443  -1.038   2.271  1.00  0.00           H  
HETATM  105  H57 UNL     1       0.327   0.694   2.175  1.00  0.00           H  
HETATM  106  H58 UNL     1      -1.909   0.736   2.097  1.00  0.00           H  
HETATM  107  H59 UNL     1      -1.755  -1.026   2.682  1.00  0.00           H  
HETATM  108  H60 UNL     1      -1.788  -0.040  -1.338  1.00  0.00           H  
HETATM  109  H61 UNL     1      -2.257   1.250  -0.202  1.00  0.00           H  
HETATM  110  H62 UNL     1      -3.459   0.083  -0.997  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   12   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6    7    9
CONECT    6   57
CONECT    7    8   58   59
CONECT    8   60
CONECT    9   10   11   61
CONECT   10   62   63   64
CONECT   11   65   66   67
CONECT   12   13   47   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   17   47
CONECT   16   73   74   75
CONECT   17   18   44   76
CONECT   18   19   77   78
CONECT   19   20   79   80
CONECT   20   21   42   81
CONECT   21   22   23   37
CONECT   22   82   83   84
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   35   85
CONECT   27   28
CONECT   28   29   31   86
CONECT   29   30   87   88
CONECT   30   89
CONECT   31   32   33   90
CONECT   32   91
CONECT   33   34   35   92
CONECT   34   93
CONECT   35   36   94
CONECT   36   95
CONECT   37   38   39   96
CONECT   38   97
CONECT   39   40   98   99
CONECT   40   41   42  100
CONECT   41  101
CONECT   42   43   44
CONECT   43   44  102  103
CONECT   44   45
CONECT   45   46  104  105
CONECT   46   47  106  107
CONECT   47   48
CONECT   48  108  109  110
END

HMDB0038389
     RDKit          3D
Cyclopassifloside II
110115  0  0  0  0  0  0  0  0999 V2000
   -4.7034    0.1612    2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.6383    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    0.2412    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931    0.5376    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    1.4097    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779    2.6648    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9234    1.7776    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7744    2.7358    0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4860    0.9214   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718    0.5458   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731    1.9533   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -1.3868    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -2.1765   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.3611   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.9978    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -3.1937    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.6568   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -2.5877    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.1190    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.6591    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.5782    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -1.2481    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.8223    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    1.8350    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.0095   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    2.2821   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    2.2775    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    1.1117    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    1.0301    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1001    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8656    1.1095   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -0.0027   -1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.3692   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    2.2752   -2.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    2.4512   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    3.7424   -2.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -1.3690   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.7353   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -1.5058   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -0.5145   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.6964   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.1382   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9311   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.2962    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.2591    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.2752    1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.7674    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    0.2039   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.0566    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -0.0691    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    1.2724    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -1.4404    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560   -0.2692   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    1.2554    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4319   -0.4529    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    0.9437    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255    2.9041    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4339    0.8688    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3972    2.2041    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7065    2.6101    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1671    0.0331   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779   -0.5300   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    1.1679   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0652    0.7873   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    2.9768   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    1.7585   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5077    1.7681   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.1140    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -1.7025   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -3.1271   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -3.4713   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.8762   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -3.7438    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -3.0254    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -3.9784    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -1.9037   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.9277    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -3.5362   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -2.7691    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -2.2919    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.0602    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -2.3082    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.1557    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.7352    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    3.1002    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251    0.2526    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    1.0265    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    1.9091    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396    0.0712    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676    1.1782   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237   -0.7185   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8562    3.2326   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2949    1.7032   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    1.6719   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469    4.3963   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -2.4062   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.1941   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -2.5633   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -1.3309   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.7854   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    0.4128   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    1.7844    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    1.3326   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.0380    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.6945    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7881   -0.0398   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    1.2501   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.0833   -0.9971 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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 31 32  1  0
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 40100  1  0
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 48110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₇H₆₂O₁₁

Average Molecular Weight

682.8816

Monoisotopic Molecular Weight

682.429212826

IUPAC Name

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

CAS Registry Number

292167-39-6

SMILES

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

InChI Identifier

InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3

InChI Key

ZNQCKSPNGMMRRF-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038389)
Cell membrane (HMDB: HMDB0038389)

Cellular substructure

Extracellular (HMDB: HMDB0038389)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038389)

Source

Endogenous

Endogenous (HMDB: HMDB0038389)

Plant

Plant (HMDB: HMDB0038389)

Animal

Animal (HMDB: HMDB0038389)

Exogenous

Food

Food (HMDB: HMDB0038389)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038389)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038389)

Cellular process

Cell signaling (HMDB: HMDB0038389)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038389)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038389)

Nutrient

Nutrient (HMDB: HMDB0038389)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038389)

Emulsifier (HMDB: HMDB0038389)

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	0.085 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.58 m³·mol⁻¹	ChemAxon
Polarizability	77.18 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]+	249.837	31661259
DarkChem	[M-H]-	238.89	31661259
DeepCCS	[M-2H]-	296.734	30932474
DeepCCS	[M+Na]+	271.466	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	250.5	32859911
AllCCS	[M+Na]+	250.6	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	238.3	32859911
AllCCS	[M+HCOO]-	243.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloside II	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	3270.3	Standard polar	33892256
Cyclopassifloside II	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	4846.8	Standard non polar	33892256
Cyclopassifloside II	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O	5428.2	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 II GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmi-3300119000-af1e48c4fa620fab288a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloside II 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 II 10V, Positive-QTOF	splash10-0uxs-0200297000-b6b079cd24ab9f781337	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 20V, Positive-QTOF	splash10-0udm-5300494000-972eaf358087f0dd629c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 40V, Positive-QTOF	splash10-0udi-2422792000-5d6fbca8e7e222222210	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 10V, Negative-QTOF	splash10-0w30-0100189000-78359dc311827b79655a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 20V, Negative-QTOF	splash10-0j4i-3500696000-c8b4c48216888a1073d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 40V, Negative-QTOF	splash10-014l-9300570000-f889e5f855e8960bdfbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 10V, Positive-QTOF	splash10-000f-0900004000-025609892d1580d66b0a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 20V, Positive-QTOF	splash10-01pd-4901015000-03d68bfa7ee3b839f63f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 40V, Positive-QTOF	splash10-03ka-9808251000-bf91552ee65b81cbfb79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 10V, Negative-QTOF	splash10-0f89-0000139000-c9c5e4b3cf5ccd792a82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 20V, Negative-QTOF	splash10-0019-5100019000-c4d65a895aebbe2c1880	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloside II 40V, Negative-QTOF	splash10-001i-3000319000-4cf6361293f70cda9250	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

FDB017740

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

73800249

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 II (HMDB0038389)

MOL for HMDB0038389 (Cyclopassifloside II)

3D MOL for HMDB0038389 (Cyclopassifloside II)

3D SDF for HMDB0038389 (Cyclopassifloside II)

3D-SDF for HMDB0038389 (Cyclopassifloside II)

PDB for HMDB0038389 (Cyclopassifloside II)

3D PDB for HMDB0038389 (Cyclopassifloside II)

SMILES for HMDB0038389 (Cyclopassifloside II)

INCHI for HMDB0038389 (Cyclopassifloside II)

Structure for HMDB0038389 (Cyclopassifloside II)

3D Structure for HMDB0038389 (Cyclopassifloside II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra