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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:36 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250585

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbituril

Description

Cucurbituril belongs to the class of organic compounds known as oligoureas. Oligoureas are compounds containing several urea groups linked to each other. Urea is an organic compound with the formula CO(NH2)2. Based on a literature review a significant number of articles have been published on Cucurbituril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbituril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbituril 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

  Mrv1652309112109402D          

 72 90  0  0  0  0            999 V2000
    4.5752   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2072   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742   -0.6163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    2.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392    3.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    4.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713    3.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1289    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    3.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    4.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    2.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    2.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934    1.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    2.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982    0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.5548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036    2.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812    4.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3035    2.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    2.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    1.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    1.5223    0.0000 O   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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 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
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 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
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 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
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 17 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 18 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 24 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 25 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 31 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 32 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 38 70  1  0  0  0  0
 70 71  1  0  0  0  0
 43 71  1  0  0  0  0
 71 72  2  0  0  0  0
M  END

HMDB0250585
     RDKit          3D
Cucurbituril
108126  0  0  0  0  0  0  0  0999 V2000
   -1.2542   -1.6341    2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -2.1753    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -3.5924    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -4.4424    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -4.0207    0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -4.4054    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -5.3249    2.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -3.5492    0.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -3.3226    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.1208    0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.8967    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.7012    2.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.2160    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    1.4672    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.5186    0.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    3.5575    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    3.8743    2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    4.1197    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    5.1840    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    4.7472    1.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    5.2056    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    6.0800   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    4.4476    0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    4.3399   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.9820   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.9692   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.1593   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.6899   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -0.3220   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.4744    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -2.3764    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -3.7135   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -3.5719   -1.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -3.8351   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -3.7168   -1.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -4.2133   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -5.0587   -3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -3.6156   -1.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -3.6160   -2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.3697   -1.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -1.2727   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -1.2786   -3.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -0.0550   -1.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    1.1073   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.7455   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.2154   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.1891   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0739    0.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    1.6667    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.4524    2.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.8554    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.8150    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    2.6955    1.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035    2.0929    1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    1.7434    0.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    0.5453    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266    0.1076    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    0.0138   -1.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -1.3106   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -2.2085   -1.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -2.9770   -2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -3.1128   -3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    0.9575   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254    2.2807   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    3.9924    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    3.8754    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.3742    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    2.9285   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.3392   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.8498   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.9856   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -3.1766   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -4.2854    2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -5.4989    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -3.0435    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -4.1498    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    1.2962    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.8435    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    6.1224    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    5.2814    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    4.5183   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112109402D          

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 71 72  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250585

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN1C1C2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN1C2=O)C%15=O)C%12=O)C9=O)C6=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2

> <INCHI_KEY>
MSBXTPRURXJCPF-UHFFFAOYSA-N

> <FORMULA>
C36H36N24O12

> <MOLECULAR_WEIGHT>
996.84

> <EXACT_MASS>
996.294452695

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
85.83102081479292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,8,10,12,14,16,18,20,22,25,27,29,32,34,36,38,41,43,45,47,50,52-tetracosaazanonadecacyclo[14.14.23.1^{3,34}.1^{5,8}.1^{14,17}.1^{18,47}.1^{22,25}.1^{32,41}.1^{38,50}.0^{2,33}.0^{6,29}.0^{7,27}.0^{10,24}.0^{12,23}.0^{36,40}.0^{39,43}.0^{45,49}.0^{48,52}.0^{20,59}]hexacontane-11,15,19,28,31,37,42,46,51,57,58,60-dodecone

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-5.543555335999999

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
19

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9821135377311894

> <JCHEM_POLAR_SURFACE_AREA>
282.6

> <JCHEM_REFRACTIVITY>
208.248

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,8,10,12,14,16,18,20,22,25,27,29,32,34,36,38,41,43,45,47,50,52-tetracosaazanonadecacyclo[14.14.23.1^{3,34}.1^{5,8}.1^{14,17}.1^{18,47}.1^{22,25}.1^{32,41}.1^{38,50}.0^{2,33}.0^{6,29}.0^{7,27}.0^{10,24}.0^{12,23}.0^{36,40}.0^{39,43}.0^{45,49}.0^{48,52}.0^{20,59}]hexacontane-11,15,19,28,31,37,42,46,51,57,58,60-dodecone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250585
     RDKit          3D
Cucurbituril
108126  0  0  0  0  0  0  0  0999 V2000
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   -2.0010   -3.5924    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.540  -1.394   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.728  -0.927   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.739   0.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.449   0.248   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      13.015  -1.183   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.587  -1.951   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.826  -3.604   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.533  -1.827   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.005  -1.151   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.238   0.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.432   1.888   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.325   0.974   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.911  -0.504   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.462  -1.048   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.997   2.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.429   4.069   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.548   5.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.246   7.004   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.207   6.437   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.803   4.871   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.408   4.171   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.118   8.070   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.826   7.224   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.307   5.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.331   5.065   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.874   5.884   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.163   7.315   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.095   8.602   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.465   5.820   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.644   4.680   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.644   2.946   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.695   2.209   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.758   3.991   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.718   4.346   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.728   5.101   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.563   3.370   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.736   3.232   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.390   2.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.124   0.662   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.244  -0.282   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.564   1.459   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.152   1.185   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       6.469   1.990   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.943   2.512   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.881   1.874   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      11.434   2.666   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.262   4.131   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      13.063   1.601   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      14.485   2.086   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      16.328   1.036   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      18.151   1.547   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.738   1.164   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      17.557   2.933   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      17.485   4.486   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      16.433   5.562   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      16.143   7.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.392   8.723   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      15.500   5.599   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.247   4.383   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      15.135   4.571   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      14.342   3.284   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.385   1.905   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      12.668   3.403   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      12.056   2.027   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      10.694   1.647   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       9.666   0.266   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.641  -1.200   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0       8.218   0.479   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       6.420  -0.199   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       5.080   0.660   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       4.474   2.006   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.110   2.842   0.000  0.00  0.00           O+0
CONECT    1    2   40                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   30   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   70                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39    1   41                                                  
CONECT   41   40   37   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44   71                                                  
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    4   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   10   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   11   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   17   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   18   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   24   61                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   25   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   31   66                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   32   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   38   71                                                  
CONECT   71   70   43   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  180    0
END

COMPND    HMDB0250585
HETATM    1  O1  UNL     1      -1.254  -1.634   2.093  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.864  -2.175   1.178  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.001  -3.592   0.898  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.007  -4.442   1.580  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.244  -4.021   0.908  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.518  -4.405   1.386  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.764  -5.325   2.170  1.00  0.00           O  
HETATM    8  N3  UNL     1       2.496  -3.549   0.812  1.00  0.00           N  
HETATM    9  C4  UNL     1       3.806  -3.323   1.384  1.00  0.00           C  
HETATM   10  N4  UNL     1       4.312  -2.121   0.692  1.00  0.00           N  
HETATM   11  C5  UNL     1       4.032  -0.897   1.336  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.402  -0.701   2.415  1.00  0.00           O  
HETATM   13  N5  UNL     1       4.583   0.216   0.577  1.00  0.00           N  
HETATM   14  C6  UNL     1       4.585   1.467   1.302  1.00  0.00           C  
HETATM   15  N6  UNL     1       3.759   2.519   0.853  1.00  0.00           N  
HETATM   16  C7  UNL     1       3.288   3.558   1.754  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.873   3.874   2.804  1.00  0.00           O  
HETATM   18  N7  UNL     1       2.107   4.120   1.257  1.00  0.00           N  
HETATM   19  C8  UNL     1       1.334   5.184   1.863  1.00  0.00           C  
HETATM   20  N8  UNL     1      -0.078   4.747   1.652  1.00  0.00           N  
HETATM   21  C9  UNL     1      -0.774   5.206   0.519  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.457   6.080  -0.302  1.00  0.00           O  
HETATM   23  N9  UNL     1      -2.016   4.448   0.442  1.00  0.00           N  
HETATM   24  C10 UNL     1      -2.659   4.340  -0.874  1.00  0.00           C  
HETATM   25  N10 UNL     1      -3.160   2.982  -1.029  1.00  0.00           N  
HETATM   26  C11 UNL     1      -2.182   1.969  -1.360  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.030   2.159  -1.800  1.00  0.00           O  
HETATM   28  N11 UNL     1      -2.802   0.690  -1.084  1.00  0.00           N  
HETATM   29  C12 UNL     1      -2.052  -0.322  -0.470  1.00  0.00           C  
HETATM   30  N12 UNL     1      -2.601  -1.474   0.143  1.00  0.00           N  
HETATM   31  C13 UNL     1      -3.775  -2.376   0.073  1.00  0.00           C  
HETATM   32  C14 UNL     1      -3.040  -3.714  -0.057  1.00  0.00           C  
HETATM   33  N13 UNL     1      -2.508  -3.572  -1.423  1.00  0.00           N  
HETATM   34  C15 UNL     1      -1.321  -3.835  -2.164  1.00  0.00           C  
HETATM   35  N14 UNL     1      -0.061  -3.717  -1.493  1.00  0.00           N  
HETATM   36  C16 UNL     1       1.160  -4.213  -2.122  1.00  0.00           C  
HETATM   37  O7  UNL     1       1.195  -5.059  -3.046  1.00  0.00           O  
HETATM   38  N15 UNL     1       2.285  -3.616  -1.553  1.00  0.00           N  
HETATM   39  C17 UNL     1       3.629  -3.616  -2.140  1.00  0.00           C  
HETATM   40  N16 UNL     1       4.263  -2.370  -1.689  1.00  0.00           N  
HETATM   41  C18 UNL     1       4.126  -1.273  -2.578  1.00  0.00           C  
HETATM   42  O8  UNL     1       3.992  -1.279  -3.833  1.00  0.00           O  
HETATM   43  N17 UNL     1       4.160  -0.055  -1.811  1.00  0.00           N  
HETATM   44  C19 UNL     1       3.421   1.107  -2.269  1.00  0.00           C  
HETATM   45  N18 UNL     1       2.811   1.746  -1.140  1.00  0.00           N  
HETATM   46  C20 UNL     1       1.621   1.215  -0.532  1.00  0.00           C  
HETATM   47  O9  UNL     1       1.094   0.189  -0.914  1.00  0.00           O  
HETATM   48  N19 UNL     1       1.220   2.074   0.523  1.00  0.00           N  
HETATM   49  C21 UNL     1       0.524   1.667   1.693  1.00  0.00           C  
HETATM   50  N20 UNL     1      -0.605   2.452   2.124  1.00  0.00           N  
HETATM   51  C22 UNL     1      -1.849   1.855   2.474  1.00  0.00           C  
HETATM   52  O10 UNL     1      -2.042   0.815   3.127  1.00  0.00           O  
HETATM   53  N21 UNL     1      -2.900   2.696   1.926  1.00  0.00           N  
HETATM   54  C23 UNL     1      -4.203   2.093   1.744  1.00  0.00           C  
HETATM   55  N22 UNL     1      -4.597   1.743   0.425  1.00  0.00           N  
HETATM   56  C24 UNL     1      -5.394   0.545   0.193  1.00  0.00           C  
HETATM   57  O11 UNL     1      -6.227   0.108   1.004  1.00  0.00           O  
HETATM   58  N23 UNL     1      -5.050   0.014  -1.061  1.00  0.00           N  
HETATM   59  C25 UNL     1      -5.502  -1.311  -1.517  1.00  0.00           C  
HETATM   60  N24 UNL     1      -4.374  -2.208  -1.211  1.00  0.00           N  
HETATM   61  C26 UNL     1      -3.643  -2.977  -2.113  1.00  0.00           C  
HETATM   62  O12 UNL     1      -3.948  -3.113  -3.333  1.00  0.00           O  
HETATM   63  C27 UNL     1      -4.158   0.957  -1.652  1.00  0.00           C  
HETATM   64  C28 UNL     1      -4.425   2.281  -0.938  1.00  0.00           C  
HETATM   65  C29 UNL     1      -2.297   3.992   1.774  1.00  0.00           C  
HETATM   66  C30 UNL     1      -0.896   3.875   2.394  1.00  0.00           C  
HETATM   67  C31 UNL     1       1.782   3.374   0.031  1.00  0.00           C  
HETATM   68  C32 UNL     1       3.163   2.929  -0.410  1.00  0.00           C  
HETATM   69  C33 UNL     1       4.990  -0.339  -0.690  1.00  0.00           C  
HETATM   70  C34 UNL     1       5.005  -1.850  -0.529  1.00  0.00           C  
HETATM   71  C35 UNL     1       1.879  -2.986  -0.343  1.00  0.00           C  
HETATM   72  C36 UNL     1       0.420  -3.177  -0.256  1.00  0.00           C  
HETATM   73  H1  UNL     1      -0.986  -4.285   2.653  1.00  0.00           H  
HETATM   74  H2  UNL     1      -1.159  -5.499   1.292  1.00  0.00           H  
HETATM   75  H3  UNL     1       3.716  -3.043   2.449  1.00  0.00           H  
HETATM   76  H4  UNL     1       4.502  -4.150   1.247  1.00  0.00           H  
HETATM   77  H5  UNL     1       4.389   1.296   2.399  1.00  0.00           H  
HETATM   78  H6  UNL     1       5.660   1.843   1.311  1.00  0.00           H  
HETATM   79  H7  UNL     1       1.537   6.122   1.332  1.00  0.00           H  
HETATM   80  H8  UNL     1       1.482   5.281   2.949  1.00  0.00           H  
HETATM   81  H9  UNL     1      -1.926   4.518  -1.659  1.00  0.00           H  
HETATM   82  H10 UNL     1      -3.511   5.040  -0.873  1.00  0.00           H  
HETATM   83  H11 UNL     1      -1.358  -0.685  -1.349  1.00  0.00           H  
HETATM   84  H12 UNL     1      -1.289   0.136   0.201  1.00  0.00           H  
HETATM   85  H13 UNL     1      -4.420  -2.314   0.935  1.00  0.00           H  
HETATM   86  H14 UNL     1      -3.703  -4.569   0.045  1.00  0.00           H  
HETATM   87  H15 UNL     1      -1.395  -4.934  -2.462  1.00  0.00           H  
HETATM   88  H16 UNL     1      -1.309  -3.261  -3.127  1.00  0.00           H  
HETATM   89  H17 UNL     1       3.610  -3.579  -3.243  1.00  0.00           H  
HETATM   90  H18 UNL     1       4.191  -4.498  -1.797  1.00  0.00           H  
HETATM   91  H19 UNL     1       4.075   1.791  -2.840  1.00  0.00           H  
HETATM   92  H20 UNL     1       2.642   0.764  -2.984  1.00  0.00           H  
HETATM   93  H21 UNL     1       1.329   1.810   2.536  1.00  0.00           H  
HETATM   94  H22 UNL     1       0.305   0.597   1.699  1.00  0.00           H  
HETATM   95  H23 UNL     1      -4.998   2.814   2.123  1.00  0.00           H  
HETATM   96  H24 UNL     1      -4.304   1.226   2.442  1.00  0.00           H  
HETATM   97  H25 UNL     1      -6.329  -1.624  -0.858  1.00  0.00           H  
HETATM   98  H26 UNL     1      -5.795  -1.322  -2.561  1.00  0.00           H  
HETATM   99  H27 UNL     1      -4.145   1.026  -2.731  1.00  0.00           H  
HETATM  100  H28 UNL     1      -5.288   2.821  -1.305  1.00  0.00           H  
HETATM  101  H29 UNL     1      -2.878   4.773   2.346  1.00  0.00           H  
HETATM  102  H30 UNL     1      -0.922   4.066   3.483  1.00  0.00           H  
HETATM  103  H31 UNL     1       1.175   3.870  -0.677  1.00  0.00           H  
HETATM  104  H32 UNL     1       3.736   3.678  -0.940  1.00  0.00           H  
HETATM  105  H33 UNL     1       6.049  -0.006  -0.879  1.00  0.00           H  
HETATM  106  H34 UNL     1       6.016  -2.284  -0.509  1.00  0.00           H  
HETATM  107  H35 UNL     1       2.209  -1.898  -0.331  1.00  0.00           H  
HETATM  108  H36 UNL     1      -0.000  -2.170  -0.175  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   32
CONECT    4    5   73   74
CONECT    5    6   72
CONECT    6    7    7    8
CONECT    8    9   71
CONECT    9   10   75   76
CONECT   10   11   70
CONECT   11   12   12   13
CONECT   13   14   69
CONECT   14   15   77   78
CONECT   15   16   68
CONECT   16   17   17   18
CONECT   18   19   67
CONECT   19   20   79   80
CONECT   20   21   66
CONECT   21   22   22   23
CONECT   23   24   65
CONECT   24   25   81   82
CONECT   25   26   64
CONECT   26   27   27   28
CONECT   28   29   63
CONECT   29   30   83   84
CONECT   30   31
CONECT   31   32   60   85
CONECT   32   33   86
CONECT   33   34   61
CONECT   34   35   87   88
CONECT   35   36   72
CONECT   36   37   37   38
CONECT   38   39   71
CONECT   39   40   89   90
CONECT   40   41   70
CONECT   41   42   42   43
CONECT   43   44   69
CONECT   44   45   91   92
CONECT   45   46   68
CONECT   46   47   47   48
CONECT   48   49   67
CONECT   49   50   93   94
CONECT   50   51   66
CONECT   51   52   52   53
CONECT   53   54   65
CONECT   54   55   95   96
CONECT   55   56   64
CONECT   56   57   57   58
CONECT   58   59   63
CONECT   59   60   97   98
CONECT   60   61
CONECT   61   62   62
CONECT   63   64   99
CONECT   64  100
CONECT   65   66  101
CONECT   66  102
CONECT   67   68  103
CONECT   68  104
CONECT   69   70  105
CONECT   70  106
CONECT   71   72  107
CONECT   72  108
END

HMDB0250585
     RDKit          3D
Cucurbituril
108126  0  0  0  0  0  0  0  0999 V2000
   -1.2542   -1.6341    2.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -2.1753    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -3.5924    0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -4.4424    1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -4.0207    0.9078 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -4.4054    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -5.3249    2.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -3.5492    0.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -3.3226    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.1208    0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.8967    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.7012    2.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.2160    0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    1.4672    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.5186    0.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    3.5575    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    3.8743    2.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    4.1197    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    5.1840    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    4.7472    1.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    5.2056    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    6.0800   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    4.4476    0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    4.3399   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.9820   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.9692   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.1593   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    0.6899   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -0.3220   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.4744    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -2.3764    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -3.7135   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -3.5719   -1.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -3.8351   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -3.7168   -1.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -4.2133   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -5.0587   -3.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -3.6156   -1.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cucurbit(6)uril	HMDB

Chemical Formula

C₃₆H₃₆N₂₄O₁₂

Average Molecular Weight

996.84

Monoisotopic Molecular Weight

996.294452695

IUPAC Name

1,3,5,8,10,12,14,16,18,20,22,25,27,29,32,34,36,38,41,43,45,47,50,52-tetracosaazanonadecacyclo[14.14.23.1^{3,34}.1^{5,8}.1^{14,17}.1^{18,47}.1^{22,25}.1^{32,41}.1^{38,50}.0^{2,33}.0^{6,29}.0^{7,27}.0^{10,24}.0^{12,23}.0^{36,40}.0^{39,43}.0^{45,49}.0^{48,52}.0^{20,59}]hexacontane-11,15,19,28,31,37,42,46,51,57,58,60-dodecone

Traditional Name

CAS Registry Number

Not Available

SMILES

O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN1C1C2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN1C2=O)C%15=O)C%12=O)C9=O)C6=O)C3=O

InChI Identifier

InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2

InChI Key

MSBXTPRURXJCPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligoureas. Oligoureas are compounds containing several urea groups linked to each other. Urea is an organic compound with the formula CO(NH2)2.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Oligoureas

Direct Parent

Oligoureas

Alternative Parents

Substituents

Oligourea
Imidazolidinone
Imidazolidine
Carbonic acid derivative
Urea
Azacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.6	ALOGPS
logP	-5.5	ChemAxon
logS	0.08	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	282.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	208.25 m³·mol⁻¹	ChemAxon
Polarizability	85.83 Å³	ChemAxon
Number of Rings	19	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 10V, Positive-QTOF	splash10-0002-0000000009-f9b299694acb15f9c1f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 20V, Positive-QTOF	splash10-0002-0000000009-f9b299694acb15f9c1f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 40V, Positive-QTOF	splash10-0002-0000000009-f9b299694acb15f9c1f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 10V, Negative-QTOF	splash10-0002-0000000009-58dd84b2a71e5582a517	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 20V, Negative-QTOF	splash10-0002-0000000009-58dd84b2a71e5582a517	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbituril 40V, Negative-QTOF	splash10-002e-0000000009-4944b58bf1a4169e93c7	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

169997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cucurbituril

METLIN ID

Not Available

PubChem Compound

196163

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 Cucurbituril (HMDB0250585)

MOL for HMDB0250585 (Cucurbituril)

3D MOL for HMDB0250585 (Cucurbituril)

3D SDF for HMDB0250585 (Cucurbituril)

3D-SDF for HMDB0250585 (Cucurbituril)

PDB for HMDB0250585 (Cucurbituril)

3D PDB for HMDB0250585 (Cucurbituril)

SMILES for HMDB0250585 (Cucurbituril)

INCHI for HMDB0250585 (Cucurbituril)

Structure for HMDB0250585 (Cucurbituril)

3D Structure for HMDB0250585 (Cucurbituril)

Predicted Kovats Retention Indices

MS/MS Spectra