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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:44 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036360

Secondary Accession Numbers

HMDB36360

Metabolite Identification

Common Name

Pipercyclobutanamide A

Description

Pipercyclobutanamide A belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Pipercyclobutanamide A has been detected, but not quantified in, herbs and spices. This could make pipercyclobutanamide a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pipercyclobutanamide A.

Structure

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


  Mrv0541 05061309052D          

 42 48  0  0  0  0            999 V2000
    6.9839   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -3.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  2  0  0  0  0
 30 20  1  0  0  0  0
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 31 14  1  0  0  0  0
 32 24  1  0  0  0  0
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 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  2  0  0  0  0
 38 34  2  0  0  0  0
 39 21  1  0  0  0  0
 39 27  1  0  0  0  0
 40 22  1  0  0  0  0
 40 28  1  0  0  0  0
 41 21  1  0  0  0  0
 41 29  1  0  0  0  0
 42 22  1  0  0  0  0
 42 30  1  0  0  0  0
M  END

HMDB0036360
     RDKit          3D
Pipercyclobutanamide A
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.3945   -0.5303   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.6873   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6279   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.4012   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.0670   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.1026   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    1.2773   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.8423   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    3.0103   -2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    3.5476   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    4.6468   -3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    5.2698   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    4.7554   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.6432   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    5.5477    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    6.4961   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    6.3720   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.1404   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.2839   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.3354   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4801   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.6682    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.8185   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -5.0239   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5002   -2.5732    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.5319    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.4524    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.3614    2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -2.1661    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -3.1221    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.2118    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.3877    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -4.2397    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -4.6837    3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.0677    4.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    1.1588    0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.2710   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.9321   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.1621   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    2.8046    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    2.5492    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.6951    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    2.2620   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.6610   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.0691   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.7246   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8614    5.0819   -4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3757    6.3094    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    7.5305    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -2.0387   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.5392    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.9450    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2716   -5.7561   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -5.7908   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -5.3734    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -3.5829   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -3.9212   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   -1.6550   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -2.6741    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    0.2312    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9560   -4.3624    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -5.7842    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.0481    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3362    1.8516    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6898    3.2414   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.7654    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
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 41 42  1  0
 27  5  1  0
 33 28  1  0
 42 37  1  0
 14  9  1  0
 26 21  1  0
 36 31  1  0
 17 12  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
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  8 48  1  0
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 33 68  1  0
 35 69  1  0
 35 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  0
 42 80  1  0
M  END


  Mrv0541 05061309052D          

 42 48  0  0  0  0            999 V2000
    6.9839   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -3.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 19  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  2  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 31 14  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 31  1  0  0  0  0
 36 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  2  0  0  0  0
 38 34  2  0  0  0  0
 39 21  1  0  0  0  0
 39 27  1  0  0  0  0
 40 22  1  0  0  0  0
 40 28  1  0  0  0  0
 41 21  1  0  0  0  0
 41 29  1  0  0  0  0
 42 22  1  0  0  0  0
 42 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036360

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-

> <INCHI_KEY>
MWYIPUPDBMGRSR-KSMSJBKCSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.6753

> <EXACT_MASS>
570.272986958

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
63.04765418315776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.534337369666668

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.761223874260988

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
159.80800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036360
     RDKit          3D
Pipercyclobutanamide A
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.3945   -0.5303   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.6873   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6279   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.4012   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.0670   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.1026   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    1.2773   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.8423   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    3.0103   -2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    3.5476   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    4.6468   -3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    5.2698   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    4.7554   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.6432   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    5.5477    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    6.4961   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    6.3720   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.1404   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.2839   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.3354   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4801   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.6682    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.8185   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -5.0239   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662   -3.7629   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -2.5732    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.5319    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.4524    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.3614    2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -2.1661    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -3.1221    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.2118    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.3877    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -4.2397    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -4.6837    3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.0677    4.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    1.1588    0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.2710   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.9321   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.1621   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    2.8046    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    2.5492    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.6951    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    2.2620   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.6610   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.0691   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.7246   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.4028   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    3.0848   -4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    5.0819   -4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    3.3123   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    6.3094    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    7.5305    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -2.0387   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.5392    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.9450    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -4.5282   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -5.7561   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -5.7908   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -5.3734    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -3.5829   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -3.9212   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   -1.6550   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -2.6741    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    0.2312    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -0.6168    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -2.0859    4.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.5077    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -4.3624    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -5.7842    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.0481    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -0.6515   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    0.1915   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    1.1845   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    2.8992   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    1.8516    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.5691    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    3.9231    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    3.2414   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.7654    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 27  5  1  0
 33 28  1  0
 42 37  1  0
 14  9  1  0
 26 21  1  0
 36 31  1  0
 17 12  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 30 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  0
 42 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.037  -8.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.736   4.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.807  -7.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.497  -8.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.966   3.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.276   4.963   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.341  -1.859   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.675  -4.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.008  -2.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.417  -3.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.009  -4.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.187  -4.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.037  -6.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.727  -7.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.736   2.296   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.046   3.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.009  -1.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.712  -3.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.675  -2.629   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.187  -2.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.674  -1.859   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.342  -4.169   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.342  -2.629   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.727  -4.925   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.276  -0.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.046   0.962   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.497  -6.259   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      10.276   2.296   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      11.497  -3.591   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.586   0.962   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.807  -4.645   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.807  -2.153   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1   15                                                       
CONECT    4    1   16                                                       
CONECT    5    2   17                                                       
CONECT    6    2   18                                                       
CONECT    7   10   23                                                       
CONECT    8   12   23                                                       
CONECT    9   13   24                                                       
CONECT   10    7   26                                                       
CONECT   11   14   25                                                       
CONECT   12    8   27                                                       
CONECT   13    9   28                                                       
CONECT   14   11   31                                                       
CONECT   15    3   35                                                       
CONECT   16    4   35                                                       
CONECT   17    5   36                                                       
CONECT   18    6   36                                                       
CONECT   19   23   29                                                       
CONECT   20   24   30                                                       
CONECT   21   39   41                                                       
CONECT   22   40   42                                                       
CONECT   23    7    8   19                                                  
CONECT   24    9   20   32                                                  
CONECT   25   11   26   32                                                  
CONECT   26   10   25   33                                                  
CONECT   27   12   29   39                                                  
CONECT   28   13   30   40                                                  
CONECT   29   19   27   41                                                  
CONECT   30   20   28   42                                                  
CONECT   31   14   35   37                                                  
CONECT   32   24   25   33                                                  
CONECT   33   26   32   34                                                  
CONECT   34   33   36   38                                                  
CONECT   35   15   16   31                                                  
CONECT   36   17   18   34                                                  
CONECT   37   31                                                            
CONECT   38   34                                                            
CONECT   39   21   27                                                       
CONECT   40   22   28                                                       
CONECT   41   21   29                                                       
CONECT   42   22   30                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0036360
HETATM    1  O1  UNL     1       3.394  -0.530  -0.415  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.505   0.687  -0.151  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.408   1.628  -0.059  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.132   1.401  -0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.640   0.067  -0.565  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.597   0.103  -1.497  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.439   1.277  -1.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.068   1.842  -2.259  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.933   3.010  -2.145  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.550   3.548  -3.281  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.372   4.647  -3.201  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.625   5.270  -1.995  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.028   4.755  -0.878  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.200   3.643  -0.975  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.436   5.548   0.185  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.379   6.496  -0.208  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.394   6.372  -1.615  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.025  -1.140  -0.751  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.486  -1.284  -0.596  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.245  -0.335  -0.901  1.00  0.00           O  
HETATM   21  N1  UNL     1      -3.041  -2.480  -0.104  1.00  0.00           N  
HETATM   22  C17 UNL     1      -2.309  -3.668   0.265  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.820  -4.819  -0.615  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.280  -5.024  -0.343  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.066  -3.763  -0.638  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.500  -2.573   0.074  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.323  -0.532   0.444  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.277  -1.452   1.414  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.115  -1.361   2.734  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.380  -2.166   3.734  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.323  -3.122   3.403  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.714  -3.212   2.085  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.202  -2.388   1.084  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.653  -4.240   2.057  1.00  0.00           O  
HETATM   35  C29 UNL     1       2.950  -4.684   3.354  1.00  0.00           C  
HETATM   36  O6  UNL     1       1.998  -4.068   4.178  1.00  0.00           O  
HETATM   37  N2  UNL     1       4.809   1.159   0.071  1.00  0.00           N  
HETATM   38  C30 UNL     1       5.945   0.271  -0.013  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.102   0.932  -0.734  1.00  0.00           C  
HETATM   40  C32 UNL     1       7.506   2.162  -0.001  1.00  0.00           C  
HETATM   41  C33 UNL     1       6.455   2.805   0.818  1.00  0.00           C  
HETATM   42  C34 UNL     1       5.031   2.549   0.387  1.00  0.00           C  
HETATM   43  H1  UNL     1       2.673   2.695   0.191  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.433   2.262  -0.118  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.338  -0.661  -0.971  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.322  -0.069  -2.558  1.00  0.00           H  
HETATM   47  H5  UNL     1      -1.582   1.725  -0.269  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.930   1.403  -3.252  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.373   3.085  -4.236  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.861   5.082  -4.065  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.777   3.312  -0.041  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.376   6.309   0.232  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.064   7.530   0.112  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.476  -2.039  -1.078  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.237  -3.539   0.128  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.540  -3.945   1.302  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.683  -4.528  -1.674  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.272  -5.756  -0.411  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.640  -5.791  -1.079  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.468  -5.373   0.685  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.126  -3.583  -1.730  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.102  -3.921  -0.272  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.974  -1.655  -0.269  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.687  -2.674   1.171  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.980   0.231   0.906  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.863  -0.617   3.046  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.066  -2.086   4.765  1.00  0.00           H  
HETATM   68  H26 UNL     1       1.548  -2.508   0.065  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.956  -4.362   3.713  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.850  -5.784   3.467  1.00  0.00           H  
HETATM   71  H29 UNL     1       6.309  -0.048   0.980  1.00  0.00           H  
HETATM   72  H30 UNL     1       5.696  -0.651  -0.606  1.00  0.00           H  
HETATM   73  H31 UNL     1       7.931   0.191  -0.748  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.822   1.184  -1.788  1.00  0.00           H  
HETATM   75  H33 UNL     1       7.949   2.899  -0.728  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.336   1.852   0.703  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.568   2.569   1.912  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.597   3.923   0.769  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.690   3.241  -0.406  1.00  0.00           H  
HETATM   80  H38 UNL     1       4.381   2.765   1.282  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4    4   43
CONECT    4    5   44
CONECT    5    6   27   45
CONECT    6    7   18   46
CONECT    7    8    8   47
CONECT    8    9   48
CONECT    9   10   10   14
CONECT   10   11   49
CONECT   11   12   12   50
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   51
CONECT   15   16
CONECT   16   17   52   53
CONECT   18   19   27   54
CONECT   19   20   20   21
CONECT   21   22   26
CONECT   22   23   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   63   64
CONECT   27   28   65
CONECT   28   29   29   33
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   32   36
CONECT   32   33   33   34
CONECT   33   68
CONECT   34   35
CONECT   35   36   69   70
CONECT   37   38   42
CONECT   38   39   71   72
CONECT   39   40   73   74
CONECT   40   41   75   76
CONECT   41   42   77   78
CONECT   42   79   80
END

HMDB0036360
     RDKit          3D
Pipercyclobutanamide A
 80 86  0  0  0  0  0  0  0  0999 V2000
    3.3945   -0.5303   -0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.6873   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.6279   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.4012   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.0670   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.1026   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    1.2773   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.8423   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    3.0103   -2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    3.5476   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    4.6468   -3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    5.2698   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    4.7554   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.6432   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363    5.5477    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    6.4961   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    6.3720   -1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.1404   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -1.2839   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.3354   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -2.4801   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -3.6682    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.8185   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -5.0239   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662   -3.7629   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -2.5732    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.5319    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.4524    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.3614    2.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -2.1661    3.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -3.1221    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.2118    2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -2.3877    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -4.2397    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -4.6837    3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.0677    4.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    1.1588    0.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.2710   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017    0.9321   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.1621   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    2.8046    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    2.5492    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    2.6951    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    2.2620   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.6610   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.0691   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.7246   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.4028   -3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    3.0848   -4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    5.0819   -4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    3.3123   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    6.3094    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    7.5305    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -2.0387   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.5392    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.9450    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -4.5282   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -5.7561   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -5.7908   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -5.3734    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -3.5829   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1020   -3.9212   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   -1.6550   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -2.6741    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    0.2312    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -0.6168    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -2.0859    4.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.5077    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -4.3624    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -5.7842    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.0481    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -0.6515   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    0.1915   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    1.1845   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    2.8992   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    1.8516    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.5691    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    3.9231    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    3.2414   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.7654    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈N₂O₆

Average Molecular Weight

570.6753

Monoisotopic Molecular Weight

570.272986958

IUPAC Name

(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

Traditional Name

(2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1

InChI Identifier

InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-

InChI Key

MWYIPUPDBMGRSR-KSMSJBKCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036360)

Cellular substructure

Membrane (HMDB: HMDB0036360)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036360)

Source

Exogenous

Food

Food (HMDB: HMDB0036360)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036360)

Not Available

Nutrient (HMDB: HMDB0036360)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	4.9	ALOGPS
logP	4.53	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	2.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.81 m³·mol⁻¹	ChemAxon
Polarizability	63.05 Å³	ChemAxon
Number of Rings	7	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]+	233.009	31661259
DarkChem	[M-H]-	223.98	31661259
DeepCCS	[M+H]+	237.353	30932474
DeepCCS	[M-H]-	235.457	30932474
DeepCCS	[M-2H]-	268.701	30932474
DeepCCS	[M+Na]+	243.132	30932474
AllCCS	[M+H]+	234.3	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	235.5	32859911
AllCCS	[M+Na]+	235.9	32859911
AllCCS	[M-H]-	221.5	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pipercyclobutanamide A	O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1	6170.9	Standard polar	33892256
Pipercyclobutanamide A	O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1	4526.0	Standard non polar	33892256
Pipercyclobutanamide A	O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1	5121.6	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 - Pipercyclobutanamide A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-0340900000-fcffb01abcec2db3bdc2	2017-09-01	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 - Pipercyclobutanamide A 10V, Positive-QTOF	splash10-00dr-3100590000-4ca0adc0640c4f23df68	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 20V, Positive-QTOF	splash10-000i-4102920000-ced53fed127d1e73376f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 40V, Positive-QTOF	splash10-02a9-8109020000-88c3fd0ec89d9f7f8840	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 10V, Negative-QTOF	splash10-014i-0000190000-087079c7e36f0c76a4d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 20V, Negative-QTOF	splash10-00lr-5200490000-66036f21fce7adf0f361	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 40V, Negative-QTOF	splash10-001i-9000120000-4175a56107e9edaedb3c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 10V, Positive-QTOF	splash10-00di-0000190000-c431266ac32b8d10116c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 20V, Positive-QTOF	splash10-00di-0101690000-4fb6271622096d7d1325	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 40V, Positive-QTOF	splash10-01ta-2409430000-fd1c4a1b32ae3a622d3f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 10V, Negative-QTOF	splash10-014i-0000090000-6d7315c2efe70687cc2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 20V, Negative-QTOF	splash10-066r-0000590000-6ada7f2cce560aa0a343	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pipercyclobutanamide A 40V, Negative-QTOF	splash10-0l06-0212960000-96e24e357d8e248048b4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB015235

KNApSAcK ID

Not Available

Chemspider ID

35014123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751971

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pipercyclobutanamide A (HMDB0036360)

MOL for HMDB0036360 (Pipercyclobutanamide A)

3D MOL for HMDB0036360 (Pipercyclobutanamide A)

3D SDF for HMDB0036360 (Pipercyclobutanamide A)

3D-SDF for HMDB0036360 (Pipercyclobutanamide A)

PDB for HMDB0036360 (Pipercyclobutanamide A)

3D PDB for HMDB0036360 (Pipercyclobutanamide A)

SMILES for HMDB0036360 (Pipercyclobutanamide A)

INCHI for HMDB0036360 (Pipercyclobutanamide A)

Structure for HMDB0036360 (Pipercyclobutanamide A)

3D Structure for HMDB0036360 (Pipercyclobutanamide A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra