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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:59:29 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035943

Secondary Accession Numbers

HMDB35943

Metabolite Identification

Common Name

Cyclopassifloic acid A

Description

Cyclopassifloic acid A, also known as cyclopassifloate a, 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 A.

Structure

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


  Mrv0541 02241210232D          

 38 42  0  0  0  0            999 V2000
   -3.6011   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.1584    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 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  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 31  1  0  0  0  0
  6 32  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 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 38  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0035943
     RDKit          3D
Cyclopassifloic acid A
 90 94  0  0  0  0  0  0  0  0999 V2000
    3.1490   -1.9610    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.8084    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.4142    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.4568    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.1823    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.3809    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.3281   -0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.0179    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    3.1300    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    1.0212   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    2.1709   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.3777   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.9179    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.3157   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.0987   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.5173   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.8317   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.6136   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.8491   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.4863   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    1.0937   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603    1.2527   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    0.4848   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    2.7019   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    3.2209   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    3.5416   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    0.7086    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.6102   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.8110    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.0962    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -1.3030    2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.2083    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.5245   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.0313    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.4885    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2358    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.7553    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -3.2063    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -2.6195    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -1.5502    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.5036    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.5572    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.7342    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.8956    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.3398   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.5312    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    2.4974   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    1.3532    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.4168    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    3.9762    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.2524    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    3.1262   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.9794   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    2.2874    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    0.9981   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.6610   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.2192   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.1329   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.3795   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.7195   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.0515   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.6778   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.4919   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -3.5603   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -3.1603   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.7370   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2369    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3072   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    2.5955   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    1.2256   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.8928    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.1840   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    1.1461   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.4109   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    4.3335   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.2737    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5772   -0.7997   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8670    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    0.5047    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.4238    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -1.5129    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -1.7066   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -2.3873    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -2.5989    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.0620    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.1971    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.8427    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.7549    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -3.6551   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -3.4980    1.6302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
 34 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END


  Mrv0541 02241210232D          

 38 42  0  0  0  0            999 V2000
   -3.6011   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.1584    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 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  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 31  1  0  0  0  0
  6 32  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 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 38  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035943

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)

> <INCHI_KEY>
DHBRFQPOOWANLV-UHFFFAOYSA-N

> <FORMULA>
C31H52O7

> <MOLECULAR_WEIGHT>
536.7404

> <EXACT_MASS>
536.371304018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.323478928705484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.384672488333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.540150118157044

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4603609233821455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8634861717631175

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
143.69560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxy-7,12,16-trimethyl-15-(3,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035943
     RDKit          3D
Cyclopassifloic acid A
 90 94  0  0  0  0  0  0  0  0999 V2000
    3.1490   -1.9610    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.8084    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.4142    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.4568    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.1823    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.3809    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.3281   -0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.0179    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    3.1300    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    1.0212   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    2.1709   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.3777   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.9179    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.3157   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.0987   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.5173   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.8317   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.6136   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.8491   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.4863   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    1.0937   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603    1.2527   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    0.4848   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    2.7019   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    3.2209   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    3.5416   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    0.7086    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.6102   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.8110    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.0962    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -1.3030    2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.2083    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.5245   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.0313    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.4885    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2358    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.7553    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -3.2063    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -2.6195    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -1.5502    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.5036    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.5572    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.7342    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.8956    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.3398   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.5312    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    2.4974   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    1.3532    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.4168    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    3.9762    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.2524    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    3.1262   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.9794   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    2.2874    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    0.9981   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.6610   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.2192   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.1329   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.3795   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.7195   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.0515   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.6778   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.4919   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -3.5603   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -3.1603   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.7370   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2369    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3072   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    2.5955   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    1.2256   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.8928    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.1840   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    1.1461   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.4109   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    4.3335   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.2737    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5772   -0.7997   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8670    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    0.5047    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.4238    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -1.5129    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -1.7066   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -2.3873    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -2.5989    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.0620    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.1971    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.8427    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.7549    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -3.6551   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -3.4980    1.6302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
 34 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
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 26 75  1  0
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 33 82  1  0
 33 83  1  0
 35 84  1  0
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 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  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      -6.722  -0.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.722  -2.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -3.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.061  -2.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.061  -0.916   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -0.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.728  -3.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.399  -2.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.399  -0.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.728  -0.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -0.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   1.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.399   2.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.728   1.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.383  -0.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.279   0.618   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.383   1.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.383   3.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.049   4.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.718   4.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.053   3.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.387   4.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.722   3.393   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.057   4.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.722   1.853   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.718   5.703   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.617   5.498   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.158   5.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.072   2.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.072  -1.689   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.061   0.624   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.390   1.391   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.057  -3.226   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.160  -4.561   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.620  -4.561   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.080  -4.561   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.390  -5.896   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.646   5.896   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5   32                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   31                                             
CONECT   11    9   12   15   30                                             
CONECT   12   11   13   17   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27   22                                                            
CONECT   28   22   38                                                       
CONECT   29   12                                                            
CONECT   30   11                                                            
CONECT   31    5   10                                                       
CONECT   32    6                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   28                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0035943
HETATM    1  C1  UNL     1       3.149  -1.961   1.658  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.340  -0.808   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.216   0.414   1.079  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.431   1.457   0.636  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.505   0.182   0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.401   1.381   0.279  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.734   2.328  -0.485  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.747   2.018   1.594  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.540   3.130   1.349  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.684   1.021  -0.418  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.629   2.171  -0.617  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.464   0.378  -1.765  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.393  -0.918   0.123  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.781  -1.316  -1.238  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.431  -1.099  -1.958  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.579  -1.517  -0.943  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.167  -2.832  -1.509  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.764  -0.614  -0.845  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.541   0.849  -0.727  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.883   1.486  -1.146  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.978   1.094  -0.214  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.360   1.253  -0.812  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.583   0.485  -2.066  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.629   2.702  -0.959  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.606   3.221  -0.371  1.00  0.00           O  
HETATM   26  O5  UNL     1      -4.838   3.542  -1.733  1.00  0.00           O  
HETATM   27  C22 UNL     1      -6.315   0.709   0.235  1.00  0.00           C  
HETATM   28  O6  UNL     1      -6.625  -0.610  -0.027  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.739   0.811   1.633  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.534  -0.096   1.823  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.014  -1.303   2.269  1.00  0.00           O  
HETATM   32  C25 UNL     1      -3.885  -0.208   0.436  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.022  -1.524  -0.169  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.691  -1.031   0.238  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.028  -1.489   1.502  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.560  -1.236   1.560  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.160  -1.755   0.348  1.00  0.00           C  
HETATM   38  C31 UNL     1       0.396  -3.206   0.540  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.559  -2.620   2.347  1.00  0.00           H  
HETATM   40  H2  UNL     1       3.934  -1.550   2.366  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.696  -2.504   0.893  1.00  0.00           H  
HETATM   42  H4  UNL     1       1.691  -0.557   2.136  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.471   0.734   2.158  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.908   1.896   1.352  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.401  -0.340  -0.529  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.102  -0.531   1.073  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.248   2.497  -1.309  1.00  0.00           H  
HETATM   48  H10 UNL     1       6.332   1.353   2.263  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.832   2.417   2.122  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.148   3.976   1.636  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.244   0.252   0.196  1.00  0.00           H  
HETATM   52  H14 UNL     1       7.133   3.126  -0.868  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.294   1.979  -1.522  1.00  0.00           H  
HETATM   54  H16 UNL     1       8.359   2.287   0.218  1.00  0.00           H  
HETATM   55  H17 UNL     1       5.940   0.998  -2.493  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.055  -0.661  -1.675  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.500   0.219  -2.191  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.959   0.133  -0.002  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.040  -2.379  -1.377  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.499  -0.719  -1.785  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.418  -0.051  -2.239  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.415  -1.678  -2.905  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.570  -2.492  -2.515  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.406  -3.560  -1.756  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.049  -3.160  -0.967  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.281  -0.737  -1.852  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.383   1.237   0.295  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.801   1.307  -1.371  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.670   2.595  -1.125  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.018   1.226  -2.195  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.947   1.893   0.595  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.708   0.184  -2.629  1.00  0.00           H  
HETATM   73  H35 UNL     1      -6.188   1.146  -2.754  1.00  0.00           H  
HETATM   74  H36 UNL     1      -6.236  -0.411  -1.909  1.00  0.00           H  
HETATM   75  H37 UNL     1      -4.422   4.334  -1.267  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.271   1.274   0.251  1.00  0.00           H  
HETATM   77  H39 UNL     1      -7.577  -0.800  -0.049  1.00  0.00           H  
HETATM   78  H40 UNL     1      -5.512   1.867   1.899  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.566   0.505   2.323  1.00  0.00           H  
HETATM   80  H42 UNL     1      -3.868   0.424   2.534  1.00  0.00           H  
HETATM   81  H43 UNL     1      -4.796  -1.513   3.206  1.00  0.00           H  
HETATM   82  H44 UNL     1      -4.184  -1.707  -1.254  1.00  0.00           H  
HETATM   83  H45 UNL     1      -4.404  -2.387   0.436  1.00  0.00           H  
HETATM   84  H46 UNL     1      -2.185  -2.599   1.584  1.00  0.00           H  
HETATM   85  H47 UNL     1      -2.476  -1.062   2.424  1.00  0.00           H  
HETATM   86  H48 UNL     1      -0.285  -0.197   1.842  1.00  0.00           H  
HETATM   87  H49 UNL     1      -0.173  -1.843   2.436  1.00  0.00           H  
HETATM   88  H50 UNL     1      -0.549  -3.755   0.248  1.00  0.00           H  
HETATM   89  H51 UNL     1       1.209  -3.655  -0.010  1.00  0.00           H  
HETATM   90  H52 UNL     1       0.478  -3.498   1.630  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   13   42
CONECT    3    4    5   43
CONECT    4   44
CONECT    5    6   45   46
CONECT    6    7    8   10
CONECT    7   47
CONECT    8    9   48   49
CONECT    9   50
CONECT   10   11   12   51
CONECT   11   52   53   54
CONECT   12   55   56   57
CONECT   13   14   37   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   18   37
CONECT   17   63   64   65
CONECT   18   19   34   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   32   71
CONECT   22   23   24   27
CONECT   23   72   73   74
CONECT   24   25   25   26
CONECT   26   75
CONECT   27   28   29   76
CONECT   28   77
CONECT   29   30   78   79
CONECT   30   31   32   80
CONECT   31   81
CONECT   32   33   34
CONECT   33   34   82   83
CONECT   34   35
CONECT   35   36   84   85
CONECT   36   37   86   87
CONECT   37   38
CONECT   38   88   89   90
END

HMDB0035943
     RDKit          3D
Cyclopassifloic acid A
 90 94  0  0  0  0  0  0  0  0999 V2000
    3.1490   -1.9610    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.8084    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.4142    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.4568    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.1823    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    1.3809    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.3281   -0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    2.0179    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    3.1300    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    1.0212   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290    2.1709   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    0.3777   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.9179    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.3157   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.0987   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.5173   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.8317   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.6136   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.8491   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    1.4863   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    1.0937   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603    1.2527   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    0.4848   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    2.7019   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    3.2209   -0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    3.5416   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    0.7086    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.6102   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393    0.8110    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -0.0962    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -1.3030    2.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.2083    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.5245   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -1.0313    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.4885    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2358    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.7553    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -3.2063    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -2.6195    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -1.5502    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.5036    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.5572    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.7342    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.8956    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.3398   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.5312    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    2.4974   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    1.3532    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    2.4168    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    3.9762    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.2524    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    3.1262   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.9794   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    2.2874    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    0.9981   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.6610   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    0.2192   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.1329   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.3795   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.7195   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.0515   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.6778   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -2.4919   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -3.5603   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -3.1603   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.7370   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.2369    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.3072   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    2.5955   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    1.2256   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    1.8928    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    0.1840   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    1.1461   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.4109   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    4.3335   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.2737    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5772   -0.7997   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    1.8670    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    0.5047    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    0.4238    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957   -1.5129    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -1.7066   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -2.3873    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -2.5989    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.0620    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.1971    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -1.8427    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.7549    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -3.6551   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -3.4980    1.6302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 13  1  0
 37 16  1  0
 34 18  1  0
 32 21  1  0
 34 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclopassifloate a	Generator
4,6-Dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	HMDB

Chemical Formula

C₃₁H₅₂O₇

Average Molecular Weight

536.7404

Monoisotopic Molecular Weight

536.371304018

IUPAC Name

4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Traditional Name

4,6-dihydroxy-7,12,16-trimethyl-15-(3,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

CAS Registry Number

292167-34-1

SMILES

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

InChI Identifier

InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37)

InChI Key

DHBRFQPOOWANLV-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
22-hydroxysteroid
Bile acid, alcohol, or derivatives
4-carboxy steroid
Steroid acid
11-hydroxysteroid
1-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Fatty alcohol
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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: HMDB0035943)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035943)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035943)

Source

Endogenous

Endogenous (HMDB: HMDB0035943)

Plant

Plant (HMDB: HMDB0035943)

Animal

Animal (HMDB: HMDB0035943)

Exogenous

Food

Food (HMDB: HMDB0035943)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035943)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035943)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035943)

Lipid metabolism pathway (HMDB: HMDB0035943)

Cellular process

Cell signaling (HMDB: HMDB0035943)

Biochemical process

Lipid transport (HMDB: HMDB0035943)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035943)

Molecular messenger

Signaling molecule (HMDB: HMDB0035943)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035943)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 231 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.38	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.7 m³·mol⁻¹	ChemAxon
Polarizability	61.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.156	31661259
DarkChem	[M-H]-	217.24	31661259
DeepCCS	[M-2H]-	258.551	30932474
DeepCCS	[M+Na]+	234.107	30932474
AllCCS	[M+H]+	224.0	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	225.1	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	220.4	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	227.1	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.	7.1 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0421 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	119.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2505.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	142.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	559.9 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	675.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	165.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	962.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.1 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	1337.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	210.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.6 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	19.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid A	CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3433.3	Standard polar	33892256
Cyclopassifloic acid A	CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3758.6	Standard non polar	33892256
Cyclopassifloic acid A	CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	4511.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid A,1TMS,isomer #1	CC(C(O)CC(CO)(O[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4482.0	Semi standard non polar	33892256
Cyclopassifloic acid A,1TMS,isomer #2	CC(C(O)CC(O)(CO[Si](C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4479.8	Semi standard non polar	33892256
Cyclopassifloic acid A,1TMS,isomer #3	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4460.2	Semi standard non polar	33892256
Cyclopassifloic acid A,1TMS,isomer #4	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4494.2	Semi standard non polar	33892256
Cyclopassifloic acid A,1TMS,isomer #5	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4477.6	Semi standard non polar	33892256
Cyclopassifloic acid A,1TMS,isomer #6	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4407.4	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #1	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4460.9	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #10	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4360.8	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #11	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4406.9	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #12	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4429.3	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #13	CC(C(O)CC(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	4401.0	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #14	CC(C(O)CC(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	4432.8	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #15	CC(C(O)CC(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	4391.3	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #2	CC(C(O)CC(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	4491.5	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #3	CC(C(O)CC(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	4399.2	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #4	CC(C(O)CC(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	4441.7	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #5	CC(C(O)CC(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	4470.4	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #6	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4436.9	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #7	CC(C(O)CC(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	4401.2	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #8	CC(C(O)CC(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	4445.9	Semi standard non polar	33892256
Cyclopassifloic acid A,2TMS,isomer #9	CC(C(O)CC(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	4466.7	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #1	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4394.2	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #10	CC(C(O)CC(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	4335.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #11	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4252.7	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #12	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4282.0	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #13	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4297.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #14	CC(C(O)CC(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	4292.3	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #15	CC(C(O)CC(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	4306.9	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #16	CC(C(O)CC(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	4329.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #17	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4234.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #18	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4247.9	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #19	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4273.6	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #2	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4279.1	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #20	CC(C(O)CC(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	4288.2	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #3	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4315.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #4	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4329.1	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #5	CC(C(O)CC(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	4337.7	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #6	CC(C(O)CC(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	4381.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #7	CC(C(O)CC(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	4412.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #8	CC(C(O)CC(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	4292.3	Semi standard non polar	33892256
Cyclopassifloic acid A,3TMS,isomer #9	CC(C(O)CC(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	4307.2	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #1	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4197.0	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #10	CC(C(O)CC(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	4184.3	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #11	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4118.1	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #12	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4125.4	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #13	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4140.1	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #14	CC(C(O)CC(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	4181.7	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #15	CC(C(CC(O)(CO)C(C)C)O[Si](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	4119.7	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #2	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4229.8	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #3	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4250.4	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #4	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4140.5	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #5	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4152.1	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #6	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4170.2	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #7	CC(C(O)CC(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	4230.8	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #8	CC(C(O)CC(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	4252.5	Semi standard non polar	33892256
Cyclopassifloic acid A,4TMS,isomer #9	CC(C(O)CC(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	4263.6	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #1	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4085.4	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #2	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4104.6	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #3	CC(C(CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C(C)C)O[Si](C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4099.6	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #4	CC(C(CC(CO)(O[Si](C)(C)C)C(C)C)O[Si](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	4036.5	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #5	CC(C(O)CC(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	4139.7	Semi standard non polar	33892256
Cyclopassifloic acid A,5TMS,isomer #6	CC(C(CC(O)(CO[Si](C)(C)C)C(C)C)O[Si](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	4005.4	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #1	CC(C(O)CC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4704.4	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #2	CC(C(O)CC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4698.8	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #3	CC(C(CC(O)(CO)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4687.3	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #4	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4708.5	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #5	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4691.1	Semi standard non polar	33892256
Cyclopassifloic acid A,1TBDMS,isomer #6	CC(C(O)CC(O)(CO)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4640.8	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #1	CC(C(CC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4892.2	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #10	CC(C(CC(O)(CO)C(C)C)O[Si](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	4817.3	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #11	CC(C(CC(O)(CO)C(C)C)O[Si](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	4853.7	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #12	CC(C(CC(O)(CO)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(C)(C)C)C45CC35CCC12C	4873.7	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #13	CC(C(O)CC(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	4839.0	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #14	CC(C(O)CC(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	4869.1	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #15	CC(C(O)CC(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	4835.9	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #2	CC(C(O)CC(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	4936.6	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #3	CC(C(O)CC(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	4835.7	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #4	CC(C(O)CC(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	4869.2	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #5	CC(C(O)CC(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	4901.0	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #6	CC(C(CC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4892.2	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #7	CC(C(O)CC(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	4848.7	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #8	CC(C(O)CC(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	4882.8	Semi standard non polar	33892256
Cyclopassifloic acid A,2TBDMS,isomer #9	CC(C(O)CC(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	4909.0	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #1	CC(C(CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	5067.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #10	CC(C(O)CC(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	4996.3	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #11	CC(C(CC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)O[Si](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	4938.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #12	CC(C(CC(O)(CO[Si](C)(C)C(C)(C)C)C(C)C)O[Si](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	4969.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #13	CC(C(CC(O)(CO[Si](C)(C)C(C)(C)C)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(C)(C)C)C45CC35CCC12C	4975.4	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #14	CC(C(O)CC(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	4972.0	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #15	CC(C(O)CC(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	4968.2	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #16	CC(C(O)CC(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	5003.5	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #17	CC(C(CC(O)(CO)C(C)C)O[Si](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	4923.2	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #18	CC(C(CC(O)(CO)C(C)C)O[Si](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	4917.2	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #19	CC(C(CC(O)(CO)C(C)C)O[Si](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	4962.0	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #2	CC(C(CC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](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	4943.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #20	CC(C(O)CC(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	4953.3	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #3	CC(C(CC(CO)(O[Si](C)(C)C(C)(C)C)C(C)C)O[Si](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	4983.6	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #4	CC(C(CC(CO)(O[Si](C)(C)C(C)(C)C)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(C)(C)C)C45CC35CCC12C	4990.1	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #5	CC(C(O)CC(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	5005.5	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #6	CC(C(O)CC(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	5055.7	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #7	CC(C(O)CC(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	5067.8	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #8	CC(C(O)CC(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	4956.1	Semi standard non polar	33892256
Cyclopassifloic acid A,3TBDMS,isomer #9	CC(C(O)CC(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	4953.8	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dl-3102690000-ebdd2e478481ebb3dd93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (2 TMS) - 70eV, Positive	splash10-014l-4100119000-dbe7672a925cab6dd005	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 A 10V, Positive-QTOF	splash10-0uxr-0000390000-23894c904414ba11bb8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 20V, Positive-QTOF	splash10-0uxu-5001950000-93c9d4cd2ff9e91ae46a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 40V, Positive-QTOF	splash10-0uk9-7313910000-0f18f805a04cd07f3770	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 10V, Negative-QTOF	splash10-00kr-1200890000-f213d7a0f24d01b29b4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 20V, Negative-QTOF	splash10-0fy9-2301930000-38ec49fcd5cc81344481	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 40V, Negative-QTOF	splash10-000i-9302100000-923d7b8d590f8429afc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 10V, Negative-QTOF	splash10-000i-0000090000-d72f6ec9258a7dba96fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 20V, Negative-QTOF	splash10-000i-5003950000-3b03951fbf6f7426597b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 40V, Negative-QTOF	splash10-000i-5001900000-b9b727eed2f3675fb19b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 10V, Positive-QTOF	splash10-0a4i-0901140000-210cf30fe51ea76c3e85	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 20V, Positive-QTOF	splash10-0udi-3303290000-bfff783389984186680a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid A 40V, Positive-QTOF	splash10-05fv-9308000000-c391ec798b6319caa49d	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

FDB014746

KNApSAcK ID

Not Available

Chemspider ID

74886435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800244

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852671

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 A (HMDB0035943)

MOL for HMDB0035943 (Cyclopassifloic acid A)

3D MOL for HMDB0035943 (Cyclopassifloic acid A)

3D SDF for HMDB0035943 (Cyclopassifloic acid A)

3D-SDF for HMDB0035943 (Cyclopassifloic acid A)

PDB for HMDB0035943 (Cyclopassifloic acid A)

3D PDB for HMDB0035943 (Cyclopassifloic acid A)

SMILES for HMDB0035943 (Cyclopassifloic acid A)

INCHI for HMDB0035943 (Cyclopassifloic acid A)

Structure for HMDB0035943 (Cyclopassifloic acid A)

3D Structure for HMDB0035943 (Cyclopassifloic acid A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra