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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:05 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038388

Secondary Accession Numbers

HMDB38388

Metabolite Identification

Common Name

Cyclopassifloic acid B

Description

Cyclopassifloic acid B, also known as cyclopassifloate b, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on Cyclopassifloic acid B.

Structure

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


  Mrv0541 02241207412D          

 37 41  0  0  0  0            999 V2000
   -3.6044   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    2.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    3.0547    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
 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
M  END

HMDB0038388
     RDKit          3D
Cyclopassifloic acid B
 89 93  0  0  0  0  0  0  0  0999 V2000
    2.2818   -2.7826   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.2661   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.2350   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.0383   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.2818   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -0.9892   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -1.0982    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.3603    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    1.0140   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    0.8550   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.9418    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.5616    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.9258    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.5862   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.5135   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    0.3422   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7221    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.8801   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    2.0974   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.8691   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.0334   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    1.7493    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.8012   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334    1.3148   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    3.1009   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760   -0.3356   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -0.8308    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -1.3297   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5645   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.7541   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.3955    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.3919    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.4789    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.7932    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.8418   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.6583    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -0.4017    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -3.1913   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -3.2796   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.9795   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.9145   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.7592    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9320   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.6892   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.5946    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.4025   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.5991    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -2.0881    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -2.1971    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    1.5692   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171    1.7965   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    0.8073    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827    0.0357   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    2.7765    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    2.4040    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    1.4471    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.8691    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.3597    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.2778   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.2334    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2895   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.3755   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.1394   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.2340   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    1.1250    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.6516   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    2.7823   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.2413    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    2.9862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.8592   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.7061    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.0469    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0013   -2.7567    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -1.8325   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -0.7688    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.6348    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.0165    2.2671 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
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 33 17  1  0
 31 20  1  0
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  1 38  1  0
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 34 83  1  0
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 35 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END


  Mrv0541 02241207412D          

 37 41  0  0  0  0            999 V2000
   -3.6044   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4629   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4629    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902   -3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    2.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    3.0547    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
 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
M  END
> <DATABASE_ID>
HMDB0038388

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36)

> <INCHI_KEY>
WXPOFBIHDUXUII-UHFFFAOYSA-N

> <FORMULA>
C31H52O6

> <MOLECULAR_WEIGHT>
520.741

> <EXACT_MASS>
520.376389396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01411077203454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7662312913333342

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.616532071541243

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460360923440432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785931003917394

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
142.1467

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038388
     RDKit          3D
Cyclopassifloic acid B
 89 93  0  0  0  0  0  0  0  0999 V2000
    2.2818   -2.7826   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.2661   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.2350   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.0383   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.2818   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -0.9892   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -1.0982    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.3603    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    1.0140   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    0.8550   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.9418    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.5616    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.9258    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.5862   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.5135   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    0.3422   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7221    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.8801   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    2.0974   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.8691   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.0334   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    1.7493    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.8012   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334    1.3148   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    3.1009   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760   -0.3356   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -0.8308    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -1.3297   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5645   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.7541   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.3955    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.3919    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.4789    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.7932    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.8418   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.6583    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -0.4017    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -3.1913   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -3.2796   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.9795   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.9145   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.7592    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9320   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.6892   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.5946    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.4025   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.5991    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -2.0881    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -2.1971    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    1.5692   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171    1.7965   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    0.8073    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827    0.0357   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    2.7765    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    2.4040    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    1.4471    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.8691    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.3597    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.2778   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.2334    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2895   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.3755   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.1394   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.2340   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    1.1250    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.6516   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    2.7823   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.2413    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    2.9862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.8592   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.7061    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.0469    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    1.9362    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    3.6489   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7428   -0.2688   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596   -1.5644    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -0.9016   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -2.2532   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -2.4532   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -2.6851   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    0.5020    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -1.3082    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.4926   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -2.3231    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.7567    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -1.8325   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -0.7688    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.6348    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.0165    2.2671 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
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 33 17  1  0
 31 20  1  0
 33 31  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.728  -0.718   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.728  -2.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.395  -3.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -0.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.395   0.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -3.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -2.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -0.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731   0.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072   0.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   1.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   2.350   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   1.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385  -0.423   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281   0.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.385   2.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.072   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.072  -1.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.064   0.818   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.395   1.584   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.064  -3.030   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.166  -4.366   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.624  -4.366   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.395  -5.702   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.083  -4.366   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.385   3.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.049   4.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.720   4.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.056   3.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.392   4.366   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.728   3.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.064   4.366   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.728   2.054   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.482   5.455   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.621   5.702   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.080   5.702   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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0038388
HETATM    1  C1  UNL     1       2.282  -2.783  -0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.511  -1.266  -0.926  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.003  -1.235  -0.675  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.702   0.038  -0.547  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.206  -0.282  -0.338  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.591  -0.989  -1.471  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.469  -1.098   0.868  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.860  -1.360   0.898  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.958   1.014  -0.283  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.425   0.855  -0.084  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.432   1.942   0.791  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.744  -0.562   0.073  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.978   0.926   0.032  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.608   1.586  -0.167  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.382   0.513  -0.419  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.607   0.342  -1.875  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.725   0.722   0.229  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.356   1.880  -0.520  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.780   2.097  -0.029  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.535   0.869  -0.488  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.994   1.033  -0.204  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.267   1.749   1.101  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.695   1.801  -1.263  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.633   1.315  -1.936  1.00  0.00           O  
HETATM   25  O4  UNL     1      -6.306   3.101  -1.524  1.00  0.00           O  
HETATM   26  C22 UNL     1      -6.676  -0.336  -0.060  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.511  -0.831   1.231  1.00  0.00           O  
HETATM   28  C23 UNL     1      -6.072  -1.330  -1.016  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.593  -1.564  -0.675  1.00  0.00           C  
HETATM   30  O6  UNL     1      -3.967  -1.754  -1.907  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.986  -0.396   0.029  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.665  -0.392   1.463  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.565  -0.479   0.359  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.878  -1.793   0.398  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.467  -1.842  -0.127  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.307  -0.658   0.257  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.044  -0.402   1.753  1.00  0.00           C  
HETATM   38  H1  UNL     1       3.125  -3.191  -1.598  1.00  0.00           H  
HETATM   39  H2  UNL     1       2.313  -3.280  -0.039  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.410  -2.980  -1.647  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.351  -0.915  -1.953  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.087  -1.759   0.339  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.524  -1.932  -1.415  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.726   0.689  -1.446  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.437   0.595   0.395  1.00  0.00           H  
HETATM   46  H9  UNL     1       6.604  -0.402  -2.246  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.238  -0.599   1.823  1.00  0.00           H  
HETATM   48  H11 UNL     1       6.005  -2.088   0.892  1.00  0.00           H  
HETATM   49  H12 UNL     1       8.081  -2.197   0.457  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.816   1.569  -1.254  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.917   1.796  -0.469  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.733   0.807   0.990  1.00  0.00           H  
HETATM   53  H16 UNL     1       8.883   0.036  -0.677  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.161   2.776   0.892  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.467   2.404   0.499  1.00  0.00           H  
HETATM   56  H19 UNL     1       6.381   1.447   1.782  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.226  -0.869   1.075  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.373   1.360   0.974  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.570   1.278  -0.828  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.341   2.233   0.718  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.606   2.290  -1.025  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.580   1.375  -2.338  1.00  0.00           H  
HETATM   63  H26 UNL     1      -1.603  -0.139  -2.038  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.125  -0.234  -2.435  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.538   1.125   1.268  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.462   1.652  -1.610  1.00  0.00           H  
HETATM   67  H30 UNL     1      -1.732   2.782  -0.363  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.737   2.241   1.047  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.211   2.986  -0.533  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.429   0.859  -1.613  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.763   2.706   1.198  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.066   1.047   1.962  1.00  0.00           H  
HETATM   73  H36 UNL     1      -7.363   1.936   1.135  1.00  0.00           H  
HETATM   74  H37 UNL     1      -6.645   3.649  -2.294  1.00  0.00           H  
HETATM   75  H38 UNL     1      -7.743  -0.269  -0.262  1.00  0.00           H  
HETATM   76  H39 UNL     1      -7.160  -1.564   1.338  1.00  0.00           H  
HETATM   77  H40 UNL     1      -6.174  -0.902  -2.042  1.00  0.00           H  
HETATM   78  H41 UNL     1      -6.647  -2.253  -0.968  1.00  0.00           H  
HETATM   79  H42 UNL     1      -4.492  -2.453  -0.016  1.00  0.00           H  
HETATM   80  H43 UNL     1      -4.229  -2.685  -2.198  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.679   0.502   2.083  1.00  0.00           H  
HETATM   82  H45 UNL     1      -3.926  -1.308   2.018  1.00  0.00           H  
HETATM   83  H46 UNL     1      -2.482  -2.493  -0.261  1.00  0.00           H  
HETATM   84  H47 UNL     1      -1.944  -2.323   1.391  1.00  0.00           H  
HETATM   85  H48 UNL     1      -0.001  -2.757   0.279  1.00  0.00           H  
HETATM   86  H49 UNL     1      -0.588  -1.833  -1.233  1.00  0.00           H  
HETATM   87  H50 UNL     1      -0.889  -0.769   2.123  1.00  0.00           H  
HETATM   88  H51 UNL     1       0.277   0.635   2.034  1.00  0.00           H  
HETATM   89  H52 UNL     1       0.844  -1.017   2.267  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   12   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    7    9
CONECT    6   46
CONECT    7    8   47   48
CONECT    8   49
CONECT    9   10   11   50
CONECT   10   51   52   53
CONECT   11   54   55   56
CONECT   12   13   36   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   17   36
CONECT   16   62   63   64
CONECT   17   18   33   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   31   70
CONECT   21   22   23   26
CONECT   22   71   72   73
CONECT   23   24   24   25
CONECT   25   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   77   78
CONECT   29   30   31   79
CONECT   30   80
CONECT   31   32   33
CONECT   32   33   81   82
CONECT   33   34
CONECT   34   35   83   84
CONECT   35   36   85   86
CONECT   36   37
CONECT   37   87   88   89
END

HMDB0038388
     RDKit          3D
Cyclopassifloic acid B
 89 93  0  0  0  0  0  0  0  0999 V2000
    2.2818   -2.7826   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -1.2661   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.2350   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.0383   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -0.2818   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -0.9892   -1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -1.0982    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.3603    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    1.0140   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    0.8550   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324    1.9418    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -0.5616    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.9258    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.5862   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.5135   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068    0.3422   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7221    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.8801   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    2.0974   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    0.8691   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    1.0334   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    1.7493    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    1.8012   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334    1.3148   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057    3.1009   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760   -0.3356   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -0.8308    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716   -1.3297   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.5645   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.7541   -1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.3955    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -0.3919    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.4789    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.7932    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.8418   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.6583    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -0.4017    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -3.1913   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -3.2796   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.9795   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -0.9145   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -1.7592    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.9320   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.6892   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.5946    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -0.4025   -2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.5991    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -2.0881    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -2.1971    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    1.5692   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171    1.7965   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    0.8073    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827    0.0357   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    2.7765    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673    2.4040    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    1.4471    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.8691    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.3597    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    1.2778   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    2.2334    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2895   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.3755   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.1394   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.2340   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    1.1250    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.6516   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    2.7823   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.2413    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    2.9862   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.8592   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.7061    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.0469    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    1.9362    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445    3.6489   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7428   -0.2688   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596   -1.5644    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -0.9016   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470   -2.2532   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -2.4532   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -2.6851   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    0.5020    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -1.3082    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.4926   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -2.3231    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.7567    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -1.8325   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -0.7688    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.6348    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.0165    2.2671 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
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 36 15  1  0
 33 17  1  0
 31 20  1  0
 33 31  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
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 11 56  1  0
 12 57  1  0
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 13 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
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 29 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclopassifloate b	Generator
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	HMDB

Chemical Formula

C₃₁H₅₂O₆

Average Molecular Weight

520.741

Monoisotopic Molecular Weight

520.376389396

IUPAC Name

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

Traditional Name

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-carboxylic acid

CAS Registry Number

292167-35-2

SMILES

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

InChI Identifier

InChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36)

InChI Key

WXPOFBIHDUXUII-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Hexahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
4-carboxy steroid
Steroid acid
3-hydroxysteroid
1-hydroxysteroid
11-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038388)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038388)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038388)

Source

Endogenous

Endogenous (HMDB: HMDB0038388)

Plant

Plant (HMDB: HMDB0038388)

Animal

Animal (HMDB: HMDB0038388)

Exogenous

Food

Food (HMDB: HMDB0038388)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038388)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038388)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038388)

Lipid metabolism pathway (HMDB: HMDB0038388)

Cellular process

Cell signaling (HMDB: HMDB0038388)

Biochemical process

Lipid transport (HMDB: HMDB0038388)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038388)

Molecular messenger

Signaling molecule (HMDB: HMDB0038388)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038388)

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	0.0088 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.15 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]+	219.547	31661259
DarkChem	[M-H]-	212.472	31661259
DeepCCS	[M-2H]-	258.278	30932474
DeepCCS	[M+Na]+	233.844	30932474
AllCCS	[M+H]+	221.9	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	223.0	32859911
AllCCS	[M+Na]+	223.4	32859911
AllCCS	[M-H]-	217.2	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	223.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.97 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9025 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	81.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2872.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	153.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	563.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	720.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	773.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1186.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	597.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1586.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	165.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	210.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid B	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3323.1	Standard polar	33892256
Cyclopassifloic acid B	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3691.0	Standard non polar	33892256
Cyclopassifloic acid B	CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	4309.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid B,1TMS,isomer #1	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4354.2	Semi standard non polar	33892256
Cyclopassifloic acid B,1TMS,isomer #2	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4327.7	Semi standard non polar	33892256
Cyclopassifloic acid B,1TMS,isomer #3	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4351.6	Semi standard non polar	33892256
Cyclopassifloic acid B,1TMS,isomer #4	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4323.6	Semi standard non polar	33892256
Cyclopassifloic acid B,1TMS,isomer #5	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4264.5	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #1	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4386.8	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #10	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4218.3	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #2	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4259.0	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #3	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4316.5	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #4	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4353.3	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #5	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4248.9	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #6	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4291.4	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #7	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4329.5	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #8	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4242.9	Semi standard non polar	33892256
Cyclopassifloic acid B,2TMS,isomer #9	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4278.4	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #1	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4229.3	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #10	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4128.3	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #2	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4286.9	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #3	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4309.2	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #4	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4160.2	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #5	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4177.2	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #6	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4214.9	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #7	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4147.4	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #8	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4163.0	Semi standard non polar	33892256
Cyclopassifloic acid B,3TMS,isomer #9	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4190.5	Semi standard non polar	33892256
Cyclopassifloic acid B,4TMS,isomer #1	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4150.2	Semi standard non polar	33892256
Cyclopassifloic acid B,4TMS,isomer #2	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4175.0	Semi standard non polar	33892256
Cyclopassifloic acid B,4TMS,isomer #3	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4197.1	Semi standard non polar	33892256
Cyclopassifloic acid B,4TMS,isomer #4	CC(CCC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4079.9	Semi standard non polar	33892256
Cyclopassifloic acid B,4TMS,isomer #5	CC(CCC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4057.2	Semi standard non polar	33892256
Cyclopassifloic acid B,5TMS,isomer #1	CC(CCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4074.3	Semi standard non polar	33892256
Cyclopassifloic acid B,1TBDMS,isomer #1	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4570.2	Semi standard non polar	33892256
Cyclopassifloic acid B,1TBDMS,isomer #2	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4552.3	Semi standard non polar	33892256
Cyclopassifloic acid B,1TBDMS,isomer #3	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4563.9	Semi standard non polar	33892256
Cyclopassifloic acid B,1TBDMS,isomer #4	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4534.1	Semi standard non polar	33892256
Cyclopassifloic acid B,1TBDMS,isomer #5	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4498.6	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #1	CC(CCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4812.2	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #10	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4656.4	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #2	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4696.3	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #3	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4733.9	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #4	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4768.4	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #5	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4691.5	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #6	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4717.9	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #7	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4751.8	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #8	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4663.8	Semi standard non polar	33892256
Cyclopassifloic acid B,2TBDMS,isomer #9	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4701.1	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #1	CC(CCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4869.9	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #10	CC(CCC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4758.1	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #2	CC(CCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4922.7	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #3	CC(CCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4934.1	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #4	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4814.0	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #5	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4812.8	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #6	CC(CCC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4847.6	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #7	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4791.9	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #8	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4793.3	Semi standard non polar	33892256
Cyclopassifloic acid B,3TBDMS,isomer #9	CC(CCC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4822.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-5002930000-44c567e6990a6c852611	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid B GC-MS (2 TMS) - 70eV, Positive	splash10-0h2e-6101029000-c24a3d3f1d1299251def	2017-10-06	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 - Cyclopassifloic acid B 10V, Positive-QTOF	splash10-0udr-0001790000-4f558d04a812b1943532	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 20V, Positive-QTOF	splash10-000m-7003920000-e47e5be9804edcd514b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 40V, Positive-QTOF	splash10-0ap0-5239500000-3ec83927b1f5e0cdc1f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 10V, Negative-QTOF	splash10-014i-0000980000-0c18ec3d24d7dfebbd68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 20V, Negative-QTOF	splash10-0q4j-0000920000-7262c030a47d87124735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 40V, Negative-QTOF	splash10-0kmm-5000900000-fdca8b720124eecd9df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 10V, Positive-QTOF	splash10-0006-0900300000-a63f7aa1ff3e6b6ee97e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 20V, Positive-QTOF	splash10-000l-3903410000-8bbe1e498737ab9da31c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 40V, Positive-QTOF	splash10-02i2-3519000000-db4b6b1e051087c466d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 10V, Negative-QTOF	splash10-014i-0000690000-d2b09faebebc83dc25f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 20V, Negative-QTOF	splash10-0079-6100910000-41866975a3542e355570	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid B 40V, Negative-QTOF	splash10-00di-0000900000-c3d5e4ad0f91267de095	2021-09-23	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

FDB017739

KNApSAcK ID

Not Available

Chemspider ID

74886469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867911

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 Cyclopassifloic acid B (HMDB0038388)

MOL for HMDB0038388 (Cyclopassifloic acid B)

3D MOL for HMDB0038388 (Cyclopassifloic acid B)

3D SDF for HMDB0038388 (Cyclopassifloic acid B)

3D-SDF for HMDB0038388 (Cyclopassifloic acid B)

PDB for HMDB0038388 (Cyclopassifloic acid B)

3D PDB for HMDB0038388 (Cyclopassifloic acid B)

SMILES for HMDB0038388 (Cyclopassifloic acid B)

INCHI for HMDB0038388 (Cyclopassifloic acid B)

Structure for HMDB0038388 (Cyclopassifloic acid B)

3D Structure for HMDB0038388 (Cyclopassifloic acid B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra