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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:51:58 UTC

Update Date

2021-09-26 23:00:08 UTC

HMDB ID

HMDB0249358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Bis(1-hexylnipecotoyl)piperazine

Description

90934-46-6, also known as bpat 143, belongs to the class of organic compounds known as piperidinecarboxamides. Piperidinecarboxamides are compounds containing a piperidine ring substituted with a carboxamide functional group. Based on a literature review very few articles have been published on 90934-46-6. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-bis(1-hexylnipecotoyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Bis(1-hexylnipecotoyl)piperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112105522D          

 34 36  0  0  0  0            999 V2000
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0249358
     RDKit          3D
N,N'-Bis(1-hexylnipecotoyl)piperazine
 86 88  0  0  0  0  0  0  0  0999 V2000
   10.8441    0.8279   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895    1.2969   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    1.2554    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.7118    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.8828   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.5570   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.8037    0.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -0.5873    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.2070    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.1047    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -1.3506    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.7563    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.8125    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.1527    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -1.8126    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -1.5078   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.0647   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.7291   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.9618   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1262   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -0.6769   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.6089   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.9545    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    0.4282    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    1.2091    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    1.3182   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647    0.1008   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626   -0.5549   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4340   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497   -0.2619   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.1034    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.5090   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0440    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.7353    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    1.4377   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946    0.9663   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -0.2119   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    0.6044   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973    2.3123   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    1.9947    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.2688    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.9539    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4574    1.3844   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.0162   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -0.9851   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -1.1362   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.5703    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.1284    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -0.1557    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    1.2660    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    0.5335    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.6520    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.8936    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.3845    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.8827    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.9932   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.9140    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.5931    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.0451   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.1325   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -2.5443   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -1.9528   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.3570    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3798    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.8832    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270    2.2647    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    2.0618   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.8348   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    0.4347   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -0.6070   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -0.9759   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5445   -1.3957   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7310    0.7399   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187    1.3231   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8205   -1.0904   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2363    0.4848    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0206   -0.6753    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.6047    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    1.9183   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.1959   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.6283   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.0533   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.8814    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.7896    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -1.7150   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  1  0
 17 32  1  0
 32 33  1  0
 11 34  1  0
 34  7  1  0
 33 14  1  0
 31 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
M  END


  Mrv1652309112105522D          

 34 36  0  0  0  0            999 V2000
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249358

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)C1CCCN(CCCCCC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H52N4O2/c1-3-5-7-9-15-29-17-11-13-25(23-29)27(33)31-19-21-32(22-20-31)28(34)26-14-12-18-30(24-26)16-10-8-6-4-2/h25-26H,3-24H2,1-2H3

> <INCHI_KEY>
PENPGXZRBZXSOX-UHFFFAOYSA-N

> <FORMULA>
C28H52N4O2

> <MOLECULAR_WEIGHT>
476.75

> <EXACT_MASS>
476.40902693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.046620309166315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis(1-hexylpiperidine-3-carbonyl)piperazine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.202216979333332

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.064305864239465

> <JCHEM_POLAR_SURFACE_AREA>
47.10000000000001

> <JCHEM_REFRACTIVITY>
141.8764

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(1-hexylpiperidine-3-carbonyl)piperazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249358
     RDKit          3D
N,N'-Bis(1-hexylnipecotoyl)piperazine
 86 88  0  0  0  0  0  0  0  0999 V2000
   10.8441    0.8279   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895    1.2969   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    1.2554    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.7118    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.8828   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.5570   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.8037    0.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -0.5873    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.2070    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.1047    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -1.3506    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.7563    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.8125    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.1527    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -1.8126    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -1.5078   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.0647   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.7291   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.9618   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1262   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -0.6769   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.6089   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.9545    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    0.4282    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    1.2091    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    1.3182   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647    0.1008   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626   -0.5549   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4340   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497   -0.2619   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.1034    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.5090   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0440    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.7353    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    1.4377   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946    0.9663   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -0.2119   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    0.6044   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973    2.3123   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    1.9947    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.2688    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.9539    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.7219   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.3844   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.0162   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -0.9851   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -1.1362   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.5703    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.1284    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -0.1557    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    1.2660    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    0.5335    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.6520    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.8936    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.3845    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.8827    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.9932   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.9140    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.5931    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.0451   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.1325   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -2.5443   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -1.9528   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.3570    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3798    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.8832    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270    2.2647    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    2.0618   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.8348   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    0.4347   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -0.6070   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -0.9759   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5445   -1.3957   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7310    0.7399   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187    1.3231   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8205   -1.0904   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2363    0.4848    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0206   -0.6753    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.6047    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    1.9183   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.1959   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.6283   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.0533   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.8814    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.7896    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -1.7150   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  1  0
 17 32  1  0
 32 33  1  0
 11 34  1  0
 34  7  1  0
 33 14  1  0
 31 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.002   9.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0249358
HETATM    1  C1  UNL     1      10.844   0.828  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.389   1.297  -1.421  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.843   1.255   0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.397   1.712   0.029  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.479   0.883  -0.795  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.325  -0.557  -0.441  1.00  0.00           C  
HETATM    7  N1  UNL     1       5.770  -0.804   0.799  1.00  0.00           N  
HETATM    8  C7  UNL     1       6.368  -0.587   2.030  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.401   0.207   2.934  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.987   0.105   2.311  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.769  -1.351   1.960  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.375  -1.756   1.857  1.00  0.00           C  
HETATM   13  O1  UNL     1       2.048  -2.813   2.519  1.00  0.00           O  
HETATM   14  N2  UNL     1       1.322  -1.153   1.127  1.00  0.00           N  
HETATM   15  C12 UNL     1       0.021  -1.813   1.188  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.801  -1.508  -0.046  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.772  -0.065  -0.304  1.00  0.00           N  
HETATM   18  C14 UNL     1      -1.940   0.729  -0.328  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.843   1.962  -0.511  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.258   0.126  -0.148  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.684  -0.677  -1.389  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.761  -1.609  -0.930  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.631  -0.955   0.116  1.00  0.00           C  
HETATM   24  N4  UNL     1      -5.636   0.428   0.183  1.00  0.00           N  
HETATM   25  C19 UNL     1      -6.778   1.209   0.049  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.469   1.318  -1.249  1.00  0.00           C  
HETATM   27  C21 UNL     1      -8.065   0.101  -1.844  1.00  0.00           C  
HETATM   28  C22 UNL     1      -9.163  -0.555  -1.078  1.00  0.00           C  
HETATM   29  C23 UNL     1     -10.326   0.434  -0.924  1.00  0.00           C  
HETATM   30  C24 UNL     1     -11.450  -0.262  -0.150  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.379   1.103   0.095  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.524   0.509  -0.552  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.562   0.044   0.397  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.654  -1.735   0.806  1.00  0.00           C  
HETATM   35  H1  UNL     1      11.278   1.438  -0.491  1.00  0.00           H  
HETATM   36  H2  UNL     1      11.395   0.966  -2.263  1.00  0.00           H  
HETATM   37  H3  UNL     1      10.824  -0.212  -0.958  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.849   0.604  -2.097  1.00  0.00           H  
HETATM   39  H5  UNL     1       9.397   2.312  -1.847  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.430   1.995   0.588  1.00  0.00           H  
HETATM   41  H7  UNL     1       9.024   0.269   0.417  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.012   1.954   1.013  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.438   2.722  -0.521  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.457   1.384  -0.704  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.702   1.016  -1.889  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.610  -0.985  -1.229  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.270  -1.136  -0.662  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.531  -1.570   2.620  1.00  0.00           H  
HETATM   49  H15 UNL     1       7.344  -0.128   1.993  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.416  -0.156   3.966  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.689   1.266   2.823  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.255   0.533   2.983  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.111   0.652   1.330  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.235  -1.894   2.874  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.519  -1.384   2.054  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.151  -2.883   1.356  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.309  -1.993  -0.911  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.806  -1.914   0.060  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.250  -0.593   0.705  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.185   0.045  -2.105  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.853  -1.133  -1.917  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.280  -2.544  -0.540  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.332  -1.953  -1.825  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.235  -1.357   1.105  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.634  -1.380   0.036  1.00  0.00           H  
HETATM   66  H32 UNL     1      -7.526   0.883   0.810  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.527   2.265   0.375  1.00  0.00           H  
HETATM   68  H34 UNL     1      -8.314   2.062  -1.096  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.855   1.835  -2.037  1.00  0.00           H  
HETATM   70  H36 UNL     1      -8.538   0.435  -2.823  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.276  -0.607  -2.174  1.00  0.00           H  
HETATM   72  H38 UNL     1      -8.910  -0.976  -0.110  1.00  0.00           H  
HETATM   73  H39 UNL     1      -9.545  -1.396  -1.703  1.00  0.00           H  
HETATM   74  H40 UNL     1     -10.731   0.740  -1.888  1.00  0.00           H  
HETATM   75  H41 UNL     1     -10.019   1.323  -0.342  1.00  0.00           H  
HETATM   76  H42 UNL     1     -11.820  -1.090  -0.779  1.00  0.00           H  
HETATM   77  H43 UNL     1     -12.236   0.485   0.066  1.00  0.00           H  
HETATM   78  H44 UNL     1     -11.021  -0.675   0.785  1.00  0.00           H  
HETATM   79  H45 UNL     1      -4.178   1.605   1.062  1.00  0.00           H  
HETATM   80  H46 UNL     1      -4.377   1.918  -0.676  1.00  0.00           H  
HETATM   81  H47 UNL     1       0.792   0.196  -1.604  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.448   1.628  -0.516  1.00  0.00           H  
HETATM   83  H49 UNL     1       2.512  -0.053  -0.196  1.00  0.00           H  
HETATM   84  H50 UNL     1       1.775   0.881   1.136  1.00  0.00           H  
HETATM   85  H51 UNL     1       5.033  -2.790   0.939  1.00  0.00           H  
HETATM   86  H52 UNL     1       4.176  -1.715  -0.165  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   34
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   34   54
CONECT   12   13   13   14
CONECT   14   15   33
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   32
CONECT   18   19   19   20
CONECT   20   21   31   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   31
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   76   77   78
CONECT   31   79   80
CONECT   32   33   81   82
CONECT   33   83   84
CONECT   34   85   86
END

HMDB0249358
     RDKit          3D
N,N'-Bis(1-hexylnipecotoyl)piperazine
 86 88  0  0  0  0  0  0  0  0999 V2000
   10.8441    0.8279   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895    1.2969   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    1.2554    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    1.7118    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    0.8828   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -0.5570   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.8037    0.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -0.5873    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.2070    2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.1047    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -1.3506    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.7563    1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.8125    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.1527    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -1.8126    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -1.5078   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.0647   -0.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.7291   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.9618   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    0.1262   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -0.6769   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.6089   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310   -0.9545    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362    0.4282    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782    1.2091    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689    1.3182   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0647    0.1008   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1626   -0.5549   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261    0.4340   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4497   -0.2619   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.1034    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.5090   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.0440    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.7353    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776    1.4377   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946    0.9663   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   -0.2119   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    0.6044   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973    2.3123   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    1.9947    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    0.2688    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.9539    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4384    2.7219   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.3844   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.0162   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -0.9851   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -1.1362   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.5703    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444   -0.1284    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -0.1557    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    1.2660    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    0.5335    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    0.6520    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.8936    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.3845    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.8827    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -1.9932   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.9140    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.5931    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.0451   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.1325   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -2.5443   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -1.9528   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -1.3570    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -1.3798    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.8832    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270    2.2647    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    2.0618   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.8348   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    0.4347   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -0.6070   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9101   -0.9759   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5445   -1.3957   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7310    0.7399   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187    1.3231   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8205   -1.0904   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2363    0.4848    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0206   -0.6753    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.6047    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    1.9183   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.1959   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.6283   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123   -0.0533   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.8814    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.7896    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -1.7150   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  1  0
 17 32  1  0
 32 33  1  0
 11 34  1  0
 34  7  1  0
 33 14  1  0
 31 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
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 34 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BPAT 143	MeSH
BPAT-143	MeSH
N,N'-bis(1-hexylnipecotoyl)piperazine	MeSH

Chemical Formula

C₂₈H₅₂N₄O₂

Average Molecular Weight

476.75

Monoisotopic Molecular Weight

476.40902693

IUPAC Name

1,4-bis(1-hexylpiperidine-3-carbonyl)piperazine

Traditional Name

1,4-bis(1-hexylpiperidine-3-carbonyl)piperazine

CAS Registry Number

Not Available

SMILES

CCCCCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)C1CCCN(CCCCCC)C1

InChI Identifier

InChI=1S/C28H52N4O2/c1-3-5-7-9-15-29-17-11-13-25(23-29)27(33)31-19-21-32(22-20-31)28(34)26-14-12-18-30(24-26)16-10-8-6-4-2/h25-26H,3-24H2,1-2H3

InChI Key

PENPGXZRBZXSOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxamides. Piperidinecarboxamides are compounds containing a piperidine ring substituted with a carboxamide functional group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxamides

Alternative Parents

Substituents

Piperidinecarboxamide
3-piperidinecarboxamide
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	4.98	ALOGPS
logP	4.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.88 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	219.101	30932474
DeepCCS	[M-H]-	216.354	30932474
DeepCCS	[M-2H]-	251.033	30932474
DeepCCS	[M+Na]+	226.262	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.1	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Bis(1-hexylnipecotoyl)piperazine	CCCCCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)C1CCCN(CCCCCC)C1	3394.4	Standard polar	33892256
N,N'-Bis(1-hexylnipecotoyl)piperazine	CCCCCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)C1CCCN(CCCCCC)C1	3643.6	Standard non polar	33892256
N,N'-Bis(1-hexylnipecotoyl)piperazine	CCCCCCN1CCCC(C1)C(=O)N1CCN(CC1)C(=O)C1CCCN(CCCCCC)C1	3808.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-067j-5961300000-6ba2118b3d91a7a7a73d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N,N'-Bis(1-hexylnipecotoyl)piperazine 10V, Positive-QTOF	splash10-004i-0000900000-7c2380ac442bf4b3f008	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine 20V, Positive-QTOF	splash10-004i-1401900000-a6c751d546bda77957a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine 40V, Positive-QTOF	splash10-0002-2900000000-09ae4788a402cddb4f3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine 10V, Negative-QTOF	splash10-004i-0000900000-7e70f2989bb905e25917	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine 20V, Negative-QTOF	splash10-004i-0000900000-7e70f2989bb905e25917	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(1-hexylnipecotoyl)piperazine 40V, Negative-QTOF	splash10-0a4i-0896800000-b44f9e6bc0600627bd88	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146249

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N,N'-Bis(1-hexylnipecotoyl)piperazine (HMDB0249358)

MOL for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

3D MOL for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

3D SDF for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

3D-SDF for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

PDB for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

3D PDB for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

SMILES for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

INCHI for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

Structure for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

3D Structure for HMDB0249358 (N,N'-Bis(1-hexylnipecotoyl)piperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra