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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:59:54 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035948

Secondary Accession Numbers

HMDB35948

Metabolite Identification

Common Name

Cyclopassifloic acid D

Description

Cyclopassifloic acid D is found in fruits. Cyclopassifloic acid D is a constituent of Passiflora edulis (passion fruit)

Structure

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


  Mrv0541 02241208122D          

 36 40  0  0  0  0            999 V2000
   -3.6042   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0035948
     RDKit          3D
Cyclopassifloic acid D
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.4853    1.2074    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.6074    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.6986   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    0.6771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.2513    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    0.8663   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.2498    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.4572   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.0214   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0255   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.8086   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -2.2845   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -2.8189   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.8159    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.6003    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.2614    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.7936   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.8246   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.3039   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.4182   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    0.3962   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -0.5966   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.4455   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -0.6765    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.8291   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.9051   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    2.1278    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.8784    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    2.0130    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.4290    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.5168    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.1860    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.6610    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.5966    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.7908    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1970    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    0.3980    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    2.0941    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    0.8967    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    2.6269    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438    0.7215   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.4825   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    1.9456   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.8646   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8622   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.1780    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.2969   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.1137   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.3894   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.9533   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8119   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.4673   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.4451   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -2.7358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -3.0597   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -3.8073    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9913    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2044    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -3.3832    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.1866    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.4360   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.3024   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.6405   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.7966   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    1.2278   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    1.2900   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.5282   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.4331   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -1.1139    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.5088   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.6204    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.2025    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.5247    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.5730    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    3.0073    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -0.1642    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -1.5853    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.7617    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.4115    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    1.1966    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.1317    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.9110    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.3342    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -1.7199    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 11  1  0
 35 14  1  0
 32 16  1  0
 30 19  1  0
 32 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END


  Mrv0541 02241208122D          

 36 40  0  0  0  0            999 V2000
   -3.6042   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035948

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)

> <INCHI_KEY>
ULQMFCLUVWBZLS-UHFFFAOYSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.6985

> <EXACT_MASS>
504.345089268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74025351442488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.765221506333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.180387828857448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460360923661339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.899936527585921

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
136.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035948
     RDKit          3D
Cyclopassifloic acid D
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.4853    1.2074    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.6074    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.6986   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    0.6771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.2513    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    0.8663   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.2498    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.4572   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.0214   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0255   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.8086   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -2.2845   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -2.8189   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.8159    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.6003    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.2614    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.7936   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.8246   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.3039   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.4182   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    0.3962   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -0.5966   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.4455   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -0.6765    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.8291   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.9051   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    2.1278    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.8784    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    2.0130    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.4290    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.5168    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.1860    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.6610    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.5966    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.7908    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1970    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    0.3980    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    2.0941    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    0.8967    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    2.6269    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438    0.7215   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.4825   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    1.9456   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.8646   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8622   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.1780    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.2969   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.1137   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.3894   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.9533   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8119   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.4673   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.4451   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -2.7358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -3.0597   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -3.8073    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9913    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2044    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -3.3832    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.1866    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.4360   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.3024   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.6405   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.7966   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    1.2278   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    1.2900   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.5282   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.4331   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -1.1139    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.5088   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.6204    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.2025    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.5247    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.5730    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    3.0073    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -0.1642    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -1.5853    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.7617    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.4115    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    1.1966    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.1317    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.9110    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.3342    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -1.7199    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 11  1  0
 35 14  1  0
 32 16  1  0
 30 19  1  0
 32 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  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  -0.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.728  -2.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.395  -3.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -2.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -0.821   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.395  -0.053   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -3.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -2.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -0.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731  -0.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -0.053   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   1.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   2.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   1.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.384  -0.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281   0.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.384   1.951   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.384   3.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.049   4.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.720   4.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.056   3.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.392   4.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.728   3.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.063   4.263   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.728   1.951   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.392   5.804   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.720   5.804   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.072   3.022   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.072  -1.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.064   0.715   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.395   1.481   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.063  -3.133   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.165  -4.469   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.624  -4.469   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.083  -4.469   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.395  -5.804   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   30                                             
CONECT    6    1    5   31                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   30                                             
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   28                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
CONECT   28   12                                                            
CONECT   29   11                                                            
CONECT   30    5   10                                                       
CONECT   31    6                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0035948
HETATM    1  C1  UNL     1       8.485   1.207   1.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.319   1.607   0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.708   1.699  -1.277  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.178   0.677   0.377  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.299  -0.251   1.151  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.902   0.866  -0.362  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.905  -0.250   0.037  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.503  -1.457  -0.307  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.671   0.021  -0.728  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.088  -0.025  -2.220  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.483  -0.809  -0.537  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.624  -2.285  -0.811  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.242  -2.819  -0.391  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.332  -1.816   0.569  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.663  -2.600   1.830  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.648  -1.261   0.113  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.739  -0.794  -1.295  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.255  -0.825  -1.596  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.850   0.304  -0.801  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.338   0.418  -0.990  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.681   0.396  -2.495  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.154  -0.597  -0.350  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.789  -1.446  -1.024  1.00  0.00           O  
HETATM   24  O4  UNL     1      -6.271  -0.677   1.021  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.701   1.829  -0.548  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.092   1.905  -0.545  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.216   2.128   0.832  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.739   1.878   1.019  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.550   2.013   2.418  1.00  0.00           O  
HETATM   30  C24 UNL     1      -3.446   0.429   0.587  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.457  -0.517   1.681  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.172  -0.186   0.994  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.120   0.661   1.638  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.203   0.597   0.954  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.755  -0.791   0.765  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.604  -1.197   1.917  1.00  0.00           C  
HETATM   37  H1  UNL     1       9.043   0.398   0.492  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.175   2.094   1.101  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.181   0.897   2.039  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.998   2.627   0.515  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.144   0.722  -1.578  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.459   2.482  -1.371  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.811   1.946  -1.868  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.505   1.865  -0.090  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.078   0.862  -1.449  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.869  -0.178   1.121  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.242  -1.297  -0.933  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.407   1.114  -0.581  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.201  -0.389  -2.798  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.394   0.953  -2.586  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.859  -0.812  -2.346  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.749  -0.467  -1.360  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.704  -2.445  -1.899  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.434  -2.736  -0.242  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.387  -3.060  -1.247  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.480  -3.807   0.095  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.010  -1.991   2.663  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.582  -3.204   1.528  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.078  -3.383   2.069  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.319  -2.187   0.145  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.297  -1.436  -2.061  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.500   0.302  -1.427  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.332  -0.641  -2.683  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.615  -1.797  -1.260  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.449   1.228  -1.342  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.279   1.290  -3.003  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.348  -0.528  -2.969  1.00  0.00           H  
HETATM   68  H32 UNL     1      -6.788   0.433  -2.595  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.015  -1.114   1.517  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.321   2.509  -1.315  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.371   2.620   0.075  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.454   3.202   1.023  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.771   1.525   1.558  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.098   2.573   0.466  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.459   3.007   2.551  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.512  -0.164   2.731  1.00  0.00           H  
HETATM   77  H41 UNL     1      -3.821  -1.585   1.622  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.381   1.762   1.645  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.959   0.412   2.718  1.00  0.00           H  
HETATM   80  H44 UNL     1       0.193   1.197   0.019  1.00  0.00           H  
HETATM   81  H45 UNL     1       0.940   1.132   1.623  1.00  0.00           H  
HETATM   82  H46 UNL     1       2.381  -1.911   1.653  1.00  0.00           H  
HETATM   83  H47 UNL     1       2.021  -0.334   2.486  1.00  0.00           H  
HETATM   84  H48 UNL     1       0.963  -1.720   2.695  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   40
CONECT    3   41   42   43
CONECT    4    5    5    6
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47
CONECT    9   10   11   48
CONECT   10   49   50   51
CONECT   11   12   35   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16   35
CONECT   15   57   58   59
CONECT   16   17   32   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   30   65
CONECT   20   21   22   25
CONECT   21   66   67   68
CONECT   22   23   23   24
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   72   73
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   32
CONECT   31   32   76   77
CONECT   32   33
CONECT   33   34   78   79
CONECT   34   35   80   81
CONECT   35   36
CONECT   36   82   83   84
END

HMDB0035948
     RDKit          3D
Cyclopassifloic acid D
 84 88  0  0  0  0  0  0  0  0999 V2000
    8.4853    1.2074    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186    1.6074    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078    1.6986   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    0.6771    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.2513    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    0.8663   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -0.2498    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.4572   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.0214   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -0.0255   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.8086   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -2.2845   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -2.8189   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.8159    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.6003    1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.2614    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.7936   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.8246   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    0.3039   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378    0.4182   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    0.3962   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -0.5966   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887   -1.4455   -1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712   -0.6765    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    1.8291   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    1.9051   -0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    2.1278    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.8784    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    2.0130    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.4290    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -0.5168    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.1860    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.6610    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.5966    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.7908    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1970    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435    0.3980    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    2.0941    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    0.8967    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    2.6269    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438    0.7215   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.4825   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    1.9456   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.8646   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8622   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.1780    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.2969   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.1137   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.3894   -2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.9533   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8119   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.4673   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.4451   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -2.7358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -3.0597   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -3.8073    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9913    2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -3.2044    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -3.3832    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.1866    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.4360   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.3024   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.6405   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.7966   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    1.2278   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    1.2900   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.5282   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.4331   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -1.1139    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    2.5088   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.6204    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544    3.2025    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707    1.5247    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    2.5730    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    3.0073    2.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -0.1642    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -1.5853    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.7617    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.4115    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932    1.1966    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.1317    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.9110    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.3342    2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -1.7199    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 11  1  0
 35 14  1  0
 32 16  1  0
 30 19  1  0
 32 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Glutamyl-S-methylcysteinyl-b-alanine	Generator
Γ-glutamyl-S-methylcysteinyl-β-alanine	Generator
4,6-Dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator
Cyclopassifloate D	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

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

Traditional Name

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

CAS Registry Number

292167-37-4

SMILES

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

InChI Identifier

InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)

InChI Key

ULQMFCLUVWBZLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Carboxylic acid
Sulfenyl compound
Dialkylthioether
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035948)
Cell membrane (HMDB: HMDB0035948)

Biofluid or Excreta

Urine (HMDB: HMDB0035948)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035948)

Cellular substructure

Extracellular (HMDB: HMDB0035948)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035948)

Source

Endogenous

Endogenous (HMDB: HMDB0035948)

Plant

Plant (HMDB: HMDB0035948)

Animal

Animal (HMDB: HMDB0035948)

Exogenous

Food

Food (HMDB: HMDB0035948)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035948)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035948)

Cellular process

Cell signaling (HMDB: HMDB0035948)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035948)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035948)

Nutrient

Nutrient (HMDB: HMDB0035948)

Molecular messenger

Signaling molecule (HMDB: HMDB0035948)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035948)

Emulsifier (HMDB: HMDB0035948)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °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	0.0094 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.48 m³·mol⁻¹	ChemAxon
Polarizability	57.74 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]+	214.798	31661259
DarkChem	[M-H]-	208.294	31661259
DeepCCS	[M-2H]-	256.59	30932474
DeepCCS	[M+Na]+	232.156	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.3	32859911
AllCCS	[M+Na]+	221.7	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid D	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3424.5	Standard polar	33892256
Cyclopassifloic acid D	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	3507.2	Standard non polar	33892256
Cyclopassifloic acid D	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O	4212.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopassifloic acid D,1TMS,isomer #1	CC(C)C(=O)CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4194.6	Semi standard non polar	33892256
Cyclopassifloic acid D,1TMS,isomer #2	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4228.7	Semi standard non polar	33892256
Cyclopassifloic acid D,1TMS,isomer #3	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4213.6	Semi standard non polar	33892256
Cyclopassifloic acid D,1TMS,isomer #4	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4130.9	Semi standard non polar	33892256
Cyclopassifloic acid D,1TMS,isomer #5	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4198.2	Semi standard non polar	33892256
Cyclopassifloic acid D,1TMS,isomer #6	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4205.8	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #1	CC(C)C(=O)CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C	4057.3	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #10	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4101.2	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #11	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4162.1	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #12	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4159.5	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #13	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4114.6	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #14	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4104.6	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #2	CC(C)C(=O)CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C	4118.4	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #3	CC(C)C(=O)CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4139.6	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #4	CC(C)=C(CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4144.4	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #5	CC(C)C(=CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4187.8	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #6	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C	4114.2	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #7	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C	4169.5	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #8	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4186.6	Semi standard non polar	33892256
Cyclopassifloic acid D,2TMS,isomer #9	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4173.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #1	CC(C)C(=O)CC(O[Si](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	3955.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #10	CC(C)C(=O)CC(O)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	4003.5	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #11	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4034.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #12	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4004.2	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #13	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4069.2	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #14	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4031.9	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #15	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4022.3	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #16	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4007.9	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #2	CC(C)C(=O)CC(O[Si](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	3963.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #3	CC(C)=C(CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	3984.1	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #4	CC(C)C(=CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4002.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #5	CC(C)C(=O)CC(O[Si](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	4024.5	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #6	CC(C)=C(CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4029.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #7	CC(C)C(=CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C	4045.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #8	CC(C)=C(CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4042.6	Semi standard non polar	33892256
Cyclopassifloic acid D,3TMS,isomer #9	CC(C)C(=CC(O[Si](C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C)C45CC35CCC12C)O[Si](C)(C)C	4045.9	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #1	CC(C)C(=O)CC(O[Si](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	3874.1	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #2	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C	3915.1	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #3	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C	3887.2	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #4	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C	3922.5	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #5	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C	3883.5	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #6	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C	3926.9	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #7	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C	3899.1	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #8	CC(C)=C(CC(O)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)O[Si](C)(C)C	3959.4	Semi standard non polar	33892256
Cyclopassifloic acid D,4TMS,isomer #9	CC(C)C(=CC(O)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)O[Si](C)(C)C	3913.0	Semi standard non polar	33892256
Cyclopassifloic acid D,5TMS,isomer #1	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C	3809.6	Semi standard non polar	33892256
Cyclopassifloic acid D,5TMS,isomer #1	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C	3873.0	Standard non polar	33892256
Cyclopassifloic acid D,5TMS,isomer #2	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C	3781.5	Semi standard non polar	33892256
Cyclopassifloic acid D,5TMS,isomer #2	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C	3861.4	Standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #1	CC(C)C(=O)CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C	4413.3	Semi standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #2	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C	4437.8	Semi standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #3	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C	4420.0	Semi standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #4	CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C	4370.3	Semi standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #5	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4433.0	Semi standard non polar	33892256
Cyclopassifloic acid D,1TBDMS,isomer #6	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4438.3	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #1	CC(C)C(=O)CC(O[Si](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	4507.2	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #10	CC(C)C(=O)CC(O)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	4547.5	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #11	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4614.3	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #12	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4608.6	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #13	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4567.8	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #14	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4561.2	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #2	CC(C)C(=O)CC(O[Si](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	4554.5	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #3	CC(C)C(=O)CC(O[Si](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	4578.1	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #4	CC(C)=C(CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4606.5	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #5	CC(C)C(=CC(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4645.0	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #6	CC(C)C(=O)CC(O)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	4546.0	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #7	CC(C)C(=O)CC(O)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	4599.8	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #8	CC(C)=C(CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4631.9	Semi standard non polar	33892256
Cyclopassifloic acid D,2TBDMS,isomer #9	CC(C)C(=CC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O[Si](C)(C)C(C)(C)C)C45CC35CCC12C)O[Si](C)(C)C(C)(C)C	4620.0	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #1	CC(C)C(=O)CC(O[Si](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	4631.5	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #10	CC(C)C(=O)CC(O)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	4654.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #11	CC(C)=C(CC(O)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)O[Si](C)(C)C(C)(C)C	4695.9	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #12	CC(C)C(=CC(O)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)O[Si](C)(C)C(C)(C)C	4636.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #13	CC(C)=C(CC(O)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)O[Si](C)(C)C(C)(C)C	4743.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #14	CC(C)C(=CC(O)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)O[Si](C)(C)C(C)(C)C	4692.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #15	CC(C)=C(CC(O)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)O[Si](C)(C)C(C)(C)C	4709.8	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #16	CC(C)C(=CC(O)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)O[Si](C)(C)C(C)(C)C	4664.3	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #2	CC(C)C(=O)CC(O[Si](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	4622.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #3	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4677.8	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #4	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4664.4	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #5	CC(C)C(=O)CC(O[Si](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	4677.2	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #6	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4723.5	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #7	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4714.5	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #8	CC(C)=C(CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4723.7	Semi standard non polar	33892256
Cyclopassifloic acid D,3TBDMS,isomer #9	CC(C)C(=CC(O[Si](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)O[Si](C)(C)C(C)(C)C	4704.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid D GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w0-3003900000-40e1c7f8ac655a32ef1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopassifloic acid D GC-MS (2 TMS) - 70eV, Positive	splash10-05ai-4100129000-766b4432fcf973aa1277	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 D 10V, Positive-QTOF	splash10-00kr-1000910000-369f00c9d6ea5e6a681f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 20V, Positive-QTOF	splash10-00di-8002900000-fa3f371fe4a34ad4640e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 40V, Positive-QTOF	splash10-00di-9002300000-4569867f4abf37dbee93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 10V, Negative-QTOF	splash10-0udr-2000940000-846a0071ad632d85732f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 20V, Negative-QTOF	splash10-000l-3001910000-f624746b81f65b993e46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 40V, Negative-QTOF	splash10-00kr-9002200000-df17315586e8bade5410	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 10V, Positive-QTOF	splash10-004i-3902110000-361e3bbf6793f6abe629	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 20V, Positive-QTOF	splash10-0udm-9306350000-ada328bb67aeafaab76d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 40V, Positive-QTOF	splash10-002g-7709000000-46abde0f3d0d10570841	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 10V, Negative-QTOF	splash10-0udi-0000090000-34c89fbdc51389a93028	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 20V, Negative-QTOF	splash10-0f79-9008560000-5899c6986dfbd6aae4f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopassifloic acid D 40V, Negative-QTOF	splash10-00ko-9004810000-97e8b70d05c34196ee12	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019111

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cyclopassifloic acid D (HMDB0035948)

MOL for HMDB0035948 (Cyclopassifloic acid D)

3D MOL for HMDB0035948 (Cyclopassifloic acid D)

3D SDF for HMDB0035948 (Cyclopassifloic acid D)

3D-SDF for HMDB0035948 (Cyclopassifloic acid D)

PDB for HMDB0035948 (Cyclopassifloic acid D)

3D PDB for HMDB0035948 (Cyclopassifloic acid D)

SMILES for HMDB0035948 (Cyclopassifloic acid D)

INCHI for HMDB0035948 (Cyclopassifloic acid D)

Structure for HMDB0035948 (Cyclopassifloic acid D)

3D Structure for HMDB0035948 (Cyclopassifloic acid D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra